Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/65419/Gau-6047.inp -scrdir=/home/rzepa/run/65419/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 8-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2896999.cx1b/rwf ---------------------------------------------------------------------- # wB97XD/6-311G(d,p) scrf(cpcm,solvent=water) opt(calcfc,ts,noeigentes t) freq integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: 8 1.5803 0.75859 1.84507 8 -1.13897 1.78664 -1.53617 8 -0.14886 -1.97397 0.95463 8 4.86167 -1.64144 -0.09256 7 -0.2569 0.02396 -0.26098 7 3.23992 -0.24846 0.677 6 1.16689 0.18104 -0.45729 6 1.77596 -0.54311 -1.66318 6 2.72177 -1.67871 -1.23951 6 1.9294 0.23325 0.73344 6 -1.27508 0.7852 -0.83535 6 -0.80534 -1.09886 0.43383 6 -2.56571 0.15363 -0.44332 6 -2.28522 -0.96808 0.33841 6 3.72412 -1.21309 -0.20241 6 -3.86986 0.52953 -0.73597 6 -3.29704 -1.76257 0.85992 6 -4.90057 -0.26521 -0.21332 6 -4.61895 -1.39192 0.57213 1 1.32901 1.93844 -0.69893 1 0.97036 -0.94496 -2.28513 1 2.33007 0.1594 -2.30116 1 2.15082 -2.49496 -0.77747 1 3.28211 -2.09351 -2.08093 1 3.83225 -0.02446 1.46935 1 -4.07725 1.40283 -1.34571 1 -3.06837 -2.63341 1.46562 1 -5.93442 -0.00527 -0.4196 1 -5.43901 -1.98733 0.96195 1 0.98212 3.59052 2.24307 1 0.93025 1.97008 1.82219 8 0.54954 2.96919 1.64284 1 0.8375 3.11332 0.43919 8 1.11182 2.96094 -0.69923 1 0.26713 2.93457 -1.20555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.2781 calculate D2E/DX2 analytically ! ! R2 R(1,31) 1.3751 calculate D2E/DX2 analytically ! ! R3 R(2,11) 1.2299 calculate D2E/DX2 analytically ! ! R4 R(3,12) 1.2116 calculate D2E/DX2 analytically ! ! R5 R(4,15) 1.2205 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4458 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.395 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4298 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3974 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3922 calculate D2E/DX2 analytically ! ! R11 R(6,25) 1.0143 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5328 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.4149 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.7813 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.5374 calculate D2E/DX2 analytically ! ! R16 R(8,21) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(8,22) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(9,15) 1.5156 calculate D2E/DX2 analytically ! ! R19 R(9,23) 1.0981 calculate D2E/DX2 analytically ! ! R20 R(9,24) 1.0927 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.4894 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.4887 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3957 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3884 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.3881 calculate D2E/DX2 analytically ! ! R26 R(16,18) 1.4025 calculate D2E/DX2 analytically ! ! R27 R(16,26) 1.0851 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.4027 calculate D2E/DX2 analytically ! ! R29 R(17,27) 1.0851 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.4021 calculate D2E/DX2 analytically ! ! R31 R(18,28) 1.0858 calculate D2E/DX2 analytically ! ! R32 R(19,29) 1.0858 calculate D2E/DX2 analytically ! ! R33 R(20,34) 1.0453 calculate D2E/DX2 analytically ! ! R34 R(30,32) 0.9661 calculate D2E/DX2 analytically ! ! R35 R(31,32) 1.0841 calculate D2E/DX2 analytically ! ! R36 R(32,33) 1.246 calculate D2E/DX2 analytically ! ! R37 R(33,34) 1.1809 calculate D2E/DX2 analytically ! ! R38 R(34,35) 0.9852 calculate D2E/DX2 analytically ! ! A1 A(10,1,31) 118.4757 calculate D2E/DX2 analytically ! ! A2 A(7,5,11) 127.1253 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 121.9406 calculate D2E/DX2 analytically ! ! A4 A(11,5,12) 110.4046 calculate D2E/DX2 analytically ! ! A5 A(10,6,15) 126.1946 calculate D2E/DX2 analytically ! ! A6 A(10,6,25) 116.1025 calculate D2E/DX2 analytically ! ! A7 A(15,6,25) 116.3171 calculate D2E/DX2 analytically ! ! A8 A(5,7,8) 116.5382 calculate D2E/DX2 analytically ! ! A9 A(5,7,10) 114.8626 calculate D2E/DX2 analytically ! ! A10 A(5,7,20) 102.4288 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 117.7334 calculate D2E/DX2 analytically ! ! A12 A(8,7,20) 108.8566 calculate D2E/DX2 analytically ! ! A13 A(10,7,20) 91.6449 calculate D2E/DX2 analytically ! ! A14 A(7,8,9) 112.1238 calculate D2E/DX2 analytically ! ! A15 A(7,8,21) 109.1546 calculate D2E/DX2 analytically ! ! A16 A(7,8,22) 110.7984 calculate D2E/DX2 analytically ! ! A17 A(9,8,21) 109.7733 calculate D2E/DX2 analytically ! ! A18 A(9,8,22) 108.7831 calculate D2E/DX2 analytically ! ! A19 A(21,8,22) 106.0236 calculate D2E/DX2 analytically ! ! A20 A(8,9,15) 111.6233 calculate D2E/DX2 analytically ! ! A21 A(8,9,23) 110.1912 calculate D2E/DX2 analytically ! ! A22 A(8,9,24) 112.561 calculate D2E/DX2 analytically ! ! A23 A(15,9,23) 106.5181 calculate D2E/DX2 analytically ! ! A24 A(15,9,24) 107.7216 calculate D2E/DX2 analytically ! ! A25 A(23,9,24) 107.9668 calculate D2E/DX2 analytically ! ! A26 A(1,10,6) 115.6569 calculate D2E/DX2 analytically ! ! A27 A(1,10,7) 126.8632 calculate D2E/DX2 analytically ! ! A28 A(6,10,7) 117.3029 calculate D2E/DX2 analytically ! ! A29 A(2,11,5) 126.7398 calculate D2E/DX2 analytically ! ! A30 A(2,11,13) 126.24 calculate D2E/DX2 analytically ! ! A31 A(5,11,13) 107.0199 calculate D2E/DX2 analytically ! ! A32 A(3,12,5) 124.6286 calculate D2E/DX2 analytically ! ! A33 A(3,12,14) 129.021 calculate D2E/DX2 analytically ! ! A34 A(5,12,14) 106.3303 calculate D2E/DX2 analytically ! ! A35 A(11,13,14) 108.3046 calculate D2E/DX2 analytically ! ! A36 A(11,13,16) 130.0656 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 121.6284 calculate D2E/DX2 analytically ! ! A38 A(12,14,13) 107.835 calculate D2E/DX2 analytically ! ! A39 A(12,14,17) 130.558 calculate D2E/DX2 analytically ! ! A40 A(13,14,17) 121.595 calculate D2E/DX2 analytically ! ! A41 A(4,15,6) 120.6956 calculate D2E/DX2 analytically ! ! A42 A(4,15,9) 124.7626 calculate D2E/DX2 analytically ! ! A43 A(6,15,9) 114.524 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 117.279 calculate D2E/DX2 analytically ! ! A45 A(13,16,26) 121.0545 calculate D2E/DX2 analytically ! ! A46 A(18,16,26) 121.6665 calculate D2E/DX2 analytically ! ! A47 A(14,17,19) 117.2968 calculate D2E/DX2 analytically ! ! A48 A(14,17,27) 121.0247 calculate D2E/DX2 analytically ! ! A49 A(19,17,27) 121.6785 calculate D2E/DX2 analytically ! ! A50 A(16,18,19) 121.0984 calculate D2E/DX2 analytically ! ! A51 A(16,18,28) 119.5563 calculate D2E/DX2 analytically ! ! A52 A(19,18,28) 119.3453 calculate D2E/DX2 analytically ! ! A53 A(17,19,18) 121.1024 calculate D2E/DX2 analytically ! ! A54 A(17,19,29) 119.5509 calculate D2E/DX2 analytically ! ! A55 A(18,19,29) 119.3467 calculate D2E/DX2 analytically ! ! A56 A(7,20,34) 161.1149 calculate D2E/DX2 analytically ! ! A57 A(30,32,31) 109.4304 calculate D2E/DX2 analytically ! ! A58 A(30,32,33) 114.9794 calculate D2E/DX2 analytically ! ! A59 A(31,32,33) 100.6764 calculate D2E/DX2 analytically ! ! A60 A(20,34,33) 100.032 calculate D2E/DX2 analytically ! ! A61 A(20,34,35) 98.7487 calculate D2E/DX2 analytically ! ! A62 A(33,34,35) 107.4413 calculate D2E/DX2 analytically ! ! A63 L(1,31,32,2,-1) 176.391 calculate D2E/DX2 analytically ! ! A64 L(32,33,34,3,-1) 166.1471 calculate D2E/DX2 analytically ! ! A65 L(1,31,32,2,-2) 191.0346 calculate D2E/DX2 analytically ! ! A66 L(32,33,34,3,-2) 182.4109 calculate D2E/DX2 analytically ! ! D1 D(31,1,10,6) 132.9586 calculate D2E/DX2 analytically ! ! D2 D(31,1,10,7) -42.043 calculate D2E/DX2 analytically ! ! D3 D(10,1,32,30) -129.2294 calculate D2E/DX2 analytically ! ! D4 D(10,1,32,33) -10.3753 calculate D2E/DX2 analytically ! ! D5 D(11,5,7,8) -86.3212 calculate D2E/DX2 analytically ! ! D6 D(11,5,7,10) 130.0953 calculate D2E/DX2 analytically ! ! D7 D(11,5,7,20) 32.3642 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,8) 84.5088 calculate D2E/DX2 analytically ! ! D9 D(12,5,7,10) -59.0747 calculate D2E/DX2 analytically ! ! D10 D(12,5,7,20) -156.8057 calculate D2E/DX2 analytically ! ! D11 D(7,5,11,2) -5.6313 calculate D2E/DX2 analytically ! ! D12 D(7,5,11,13) 174.1972 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,2) -177.3352 calculate D2E/DX2 analytically ! ! D14 D(12,5,11,13) 2.4933 calculate D2E/DX2 analytically ! ! D15 D(7,5,12,3) 2.9261 calculate D2E/DX2 analytically ! ! D16 D(7,5,12,14) -175.567 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,3) 175.1346 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,14) -3.3585 calculate D2E/DX2 analytically ! ! D19 D(15,6,10,1) 157.7882 calculate D2E/DX2 analytically ! ! D20 D(15,6,10,7) -26.7112 calculate D2E/DX2 analytically ! ! D21 D(25,6,10,1) -8.2049 calculate D2E/DX2 analytically ! ! D22 D(25,6,10,7) 167.2957 calculate D2E/DX2 analytically ! ! D23 D(10,6,15,4) -173.8948 calculate D2E/DX2 analytically ! ! D24 D(10,6,15,9) 4.6428 calculate D2E/DX2 analytically ! ! D25 D(25,6,15,4) -7.9281 calculate D2E/DX2 analytically ! ! D26 D(25,6,15,9) 170.6096 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,9) -112.7046 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,21) 9.1525 calculate D2E/DX2 analytically ! ! D29 D(5,7,8,22) 125.5447 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,9) 29.8115 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,21) 151.6686 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,22) -91.9391 calculate D2E/DX2 analytically ! ! D33 D(20,7,8,9) 132.1585 calculate D2E/DX2 analytically ! ! D34 D(20,7,8,21) -105.9844 calculate D2E/DX2 analytically ! ! D35 D(20,7,8,22) 10.4078 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,1) -34.9995 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,6) 150.0711 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,1) -178.1273 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,6) 6.9434 calculate D2E/DX2 analytically ! ! D40 D(20,7,10,1) 69.5145 calculate D2E/DX2 analytically ! ! D41 D(20,7,10,6) -105.4148 calculate D2E/DX2 analytically ! ! D42 D(5,7,20,34) 17.2115 calculate D2E/DX2 analytically ! ! D43 D(8,7,20,34) 141.1798 calculate D2E/DX2 analytically ! ! D44 D(10,7,20,34) -98.7037 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,15) -49.4852 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,23) 68.6558 calculate D2E/DX2 analytically ! ! D47 D(7,8,9,24) -170.7677 calculate D2E/DX2 analytically ! ! D48 D(21,8,9,15) -170.988 calculate D2E/DX2 analytically ! ! D49 D(21,8,9,23) -52.847 calculate D2E/DX2 analytically ! ! D50 D(21,8,9,24) 67.7296 calculate D2E/DX2 analytically ! ! D51 D(22,8,9,15) 73.4116 calculate D2E/DX2 analytically ! ! D52 D(22,8,9,23) -168.4474 calculate D2E/DX2 analytically ! ! D53 D(22,8,9,24) -47.8708 calculate D2E/DX2 analytically ! ! D54 D(8,9,15,4) -147.9521 calculate D2E/DX2 analytically ! ! D55 D(8,9,15,6) 33.5786 calculate D2E/DX2 analytically ! ! D56 D(23,9,15,4) 91.7285 calculate D2E/DX2 analytically ! ! D57 D(23,9,15,6) -86.7408 calculate D2E/DX2 analytically ! ! D58 D(24,9,15,4) -23.9003 calculate D2E/DX2 analytically ! ! D59 D(24,9,15,6) 157.6304 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,14) 179.2512 calculate D2E/DX2 analytically ! ! D61 D(2,11,13,16) -1.1712 calculate D2E/DX2 analytically ! ! D62 D(5,11,13,14) -0.5785 calculate D2E/DX2 analytically ! ! D63 D(5,11,13,16) 178.9991 calculate D2E/DX2 analytically ! ! D64 D(3,12,14,13) -175.4812 calculate D2E/DX2 analytically ! ! D65 D(3,12,14,17) 3.2434 calculate D2E/DX2 analytically ! ! D66 D(5,12,14,13) 2.9228 calculate D2E/DX2 analytically ! ! D67 D(5,12,14,17) -178.3527 calculate D2E/DX2 analytically ! ! D68 D(11,13,14,12) -1.458 calculate D2E/DX2 analytically ! ! D69 D(11,13,14,17) 179.6797 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,12) 178.9217 calculate D2E/DX2 analytically ! ! D71 D(16,13,14,17) 0.0593 calculate D2E/DX2 analytically ! ! D72 D(11,13,16,18) -179.5304 calculate D2E/DX2 analytically ! ! D73 D(11,13,16,26) 0.5425 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,18) -0.0014 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,26) -179.9285 calculate D2E/DX2 analytically ! ! D76 D(12,14,17,19) -178.6955 calculate D2E/DX2 analytically ! ! D77 D(12,14,17,27) 1.3501 calculate D2E/DX2 analytically ! ! D78 D(13,14,17,19) -0.1209 calculate D2E/DX2 analytically ! ! D79 D(13,14,17,27) 179.9246 calculate D2E/DX2 analytically ! ! D80 D(13,16,18,19) 0.0106 calculate D2E/DX2 analytically ! ! D81 D(13,16,18,28) -179.9721 calculate D2E/DX2 analytically ! ! D82 D(26,16,18,19) 179.9372 calculate D2E/DX2 analytically ! ! D83 D(26,16,18,28) -0.0455 calculate D2E/DX2 analytically ! ! D84 D(14,17,19,18) 0.1295 calculate D2E/DX2 analytically ! ! D85 D(14,17,19,29) -179.9743 calculate D2E/DX2 analytically ! ! D86 D(27,17,19,18) -179.9164 calculate D2E/DX2 analytically ! ! D87 D(27,17,19,29) -0.0201 calculate D2E/DX2 analytically ! ! D88 D(16,18,19,17) -0.0771 calculate D2E/DX2 analytically ! ! D89 D(16,18,19,29) -179.9736 calculate D2E/DX2 analytically ! ! D90 D(28,18,19,17) 179.9056 calculate D2E/DX2 analytically ! ! D91 D(28,18,19,29) 0.0092 calculate D2E/DX2 analytically ! ! D92 D(7,20,34,33) 53.5321 calculate D2E/DX2 analytically ! ! D93 D(7,20,34,35) -56.052 calculate D2E/DX2 analytically ! ! D94 D(30,32,34,20) 126.1826 calculate D2E/DX2 analytically ! ! D95 D(30,32,34,35) -133.6888 calculate D2E/DX2 analytically ! ! D96 D(31,32,34,20) 10.7312 calculate D2E/DX2 analytically ! ! D97 D(31,32,34,35) 110.8598 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 210 maximum allowed number of steps= 210. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.580298 0.758593 1.845070 2 8 0 -1.138972 1.786642 -1.536171 3 8 0 -0.148861 -1.973971 0.954632 4 8 0 4.861671 -1.641439 -0.092557 5 7 0 -0.256897 0.023962 -0.260978 6 7 0 3.239920 -0.248462 0.676997 7 6 0 1.166887 0.181040 -0.457288 8 6 0 1.775962 -0.543109 -1.663182 9 6 0 2.721769 -1.678713 -1.239511 10 6 0 1.929400 0.233254 0.733441 11 6 0 -1.275075 0.785197 -0.835347 12 6 0 -0.805337 -1.098861 0.433831 13 6 0 -2.565714 0.153631 -0.443320 14 6 0 -2.285221 -0.968081 0.338413 15 6 0 3.724121 -1.213092 -0.202406 16 6 0 -3.869860 0.529528 -0.735970 17 6 0 -3.297037 -1.762566 0.859918 18 6 0 -4.900573 -0.265205 -0.213321 19 6 0 -4.618948 -1.391924 0.572133 20 1 0 1.329007 1.938439 -0.698927 21 1 0 0.970359 -0.944957 -2.285132 22 1 0 2.330073 0.159401 -2.301155 23 1 0 2.150818 -2.494961 -0.777470 24 1 0 3.282112 -2.093513 -2.080925 25 1 0 3.832248 -0.024458 1.469348 26 1 0 -4.077250 1.402826 -1.345712 27 1 0 -3.068366 -2.633408 1.465620 28 1 0 -5.934415 -0.005267 -0.419599 29 1 0 -5.439007 -1.987334 0.961947 30 1 0 0.982117 3.590517 2.243066 31 1 0 0.930247 1.970076 1.822191 32 8 0 0.549542 2.969190 1.642837 33 1 0 0.837495 3.113315 0.439191 34 8 0 1.111824 2.960944 -0.699234 35 1 0 0.267129 2.934565 -1.205548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.459160 0.000000 3 O 3.354069 4.618076 0.000000 4 O 4.503550 7.059991 5.129582 0.000000 5 N 2.889707 2.347598 2.341178 5.385319 0.000000 6 N 2.265590 5.311728 3.812912 2.272152 3.630667 7 C 2.409425 3.009806 2.892885 4.135926 1.445812 8 C 3.747071 3.733726 3.550389 3.632464 2.533823 9 C 4.093661 5.196346 3.625184 2.428183 3.567784 10 C 1.278113 4.120565 3.039726 3.577004 2.410927 11 C 3.916439 1.229866 3.476405 6.640779 1.395014 12 C 3.336613 3.509750 1.211615 5.717207 1.429782 13 C 4.774110 2.428300 3.510290 7.649272 2.319633 14 C 4.493735 3.523698 2.440405 7.191468 2.336133 15 C 3.560292 5.867453 4.113109 1.220479 4.169201 16 C 6.034771 3.111014 4.792857 9.020350 3.678956 17 C 5.578097 4.795348 3.156687 8.215010 3.700073 18 C 6.876542 4.484378 5.182930 9.859514 4.652915 19 C 6.683992 5.163183 4.524021 9.507166 4.661148 20 H 2.815511 2.610544 4.497255 5.065859 2.524304 21 H 4.509177 3.531551 3.578770 4.520485 2.557765 22 H 4.255864 3.907350 4.614817 3.811813 3.297435 23 H 4.217680 5.452565 2.925770 2.923411 3.522617 24 H 5.142384 5.907482 4.582627 2.579338 4.507826 25 H 2.413631 6.084920 4.462596 2.472627 4.440437 26 H 6.527172 2.969355 5.668031 9.525873 4.203928 27 H 5.767125 5.680682 3.036359 8.142322 4.236403 28 H 7.885627 5.239651 6.263940 10.924261 5.679809 29 H 7.588851 6.242899 5.290168 10.360289 5.691671 30 H 2.921646 4.694211 5.822603 6.919497 4.530531 31 H 1.375057 3.948913 4.180029 5.671454 3.088084 32 O 2.447467 3.788877 5.039468 6.547056 3.598503 33 H 2.841297 3.093305 5.207596 6.251754 3.351422 34 O 3.397543 2.673113 5.355183 5.967524 3.269760 35 H 3.970584 1.845036 5.378954 6.579390 3.104581 6 7 8 9 10 6 N 0.000000 7 C 2.401779 0.000000 8 C 2.776045 1.532822 0.000000 9 C 2.446855 2.547197 1.537415 0.000000 10 C 1.397390 1.414916 2.523903 2.859372 0.000000 11 C 4.872455 2.543838 3.429072 4.712639 3.610318 12 C 4.140823 2.514340 3.371858 3.946743 3.056646 13 C 5.926396 3.732728 4.563295 5.652334 4.647274 14 C 5.582085 3.724335 4.547548 5.297621 4.400259 15 C 1.392232 2.923699 2.525484 1.515618 2.487720 16 C 7.290454 5.056474 5.821132 6.969896 5.989855 17 C 6.712509 5.043734 5.795552 6.375003 5.595975 18 C 8.189052 6.088738 6.837795 7.819921 6.913274 19 C 7.942311 6.083569 6.827298 7.566401 6.748932 20 H 3.213610 1.781326 2.699562 3.913541 2.306470 21 H 3.796080 2.155808 1.094212 2.167754 3.379308 22 H 3.140631 2.180210 1.098894 2.158513 3.061824 23 H 2.889355 2.869080 2.175943 1.098056 3.126505 24 H 3.318453 3.504849 2.201533 1.092713 3.894141 25 H 1.014323 3.295194 3.782863 3.362683 2.056406 26 H 7.769111 5.457383 6.176370 7.465509 6.463019 27 H 6.790020 5.436549 6.134025 6.461798 5.807883 28 H 9.242840 7.103845 7.828517 8.854502 7.951477 29 H 8.855995 7.096049 7.812353 8.458128 7.699133 30 H 4.721018 4.353227 5.742458 6.551299 3.800990 31 H 3.401172 2.907348 4.379402 5.088932 2.280402 32 O 4.303982 3.544774 4.976958 5.884684 3.196303 33 H 4.138809 3.083895 4.320894 5.415908 3.094122 34 O 4.089388 2.790956 3.694410 4.940672 3.187676 35 H 4.744800 2.991882 3.818406 5.225777 3.717513 11 12 13 14 15 11 C 0.000000 12 C 2.319729 0.000000 13 C 1.489399 2.331750 0.000000 14 C 2.339250 1.488712 1.395715 0.000000 15 C 5.420861 4.575351 6.441118 6.038601 0.000000 16 C 2.609243 3.662156 1.388431 2.430681 7.809607 17 C 3.667881 2.613546 2.430036 1.388145 7.122297 18 C 3.825506 4.229036 2.383252 2.763786 8.676633 19 C 4.231116 3.827354 2.763269 2.383390 8.380853 20 H 2.851284 3.881206 4.291821 4.752534 3.989392 21 H 3.183910 3.251083 4.135575 4.181187 3.463069 22 H 3.941739 4.346742 5.236441 5.435023 2.869121 23 H 4.743367 3.486431 5.419628 4.822344 2.109305 24 H 5.532304 4.901078 6.475220 6.173734 2.121166 25 H 5.661440 4.871738 6.680115 6.292286 2.054094 26 H 2.914468 4.486717 2.158597 3.415969 8.307320 27 H 4.494130 2.922452 3.415303 2.158061 7.137050 28 H 4.744168 5.313354 3.372530 3.849443 9.736187 29 H 5.315592 4.747546 3.848937 3.372542 9.269201 30 H 4.737232 5.334659 5.622807 5.923176 6.047609 31 H 3.651012 3.789218 4.544640 4.601478 4.694389 32 O 3.773652 4.454933 4.688736 5.023894 5.565461 33 H 3.392275 4.521211 4.595692 5.139971 5.240425 34 O 3.232598 4.630482 4.633658 5.296590 4.949092 35 H 2.671184 4.484002 4.042225 4.912123 5.491825 16 17 18 19 20 16 C 0.000000 17 C 2.851084 0.000000 18 C 1.402545 2.442388 0.000000 19 C 2.442180 1.402727 1.402051 0.000000 20 H 5.386522 6.125987 6.625672 6.934341 0.000000 21 H 5.291666 5.363813 6.262771 6.293178 3.310385 22 H 6.405152 6.734293 7.538009 7.677974 2.595042 23 H 6.737790 5.735553 7.417020 6.990554 4.509610 24 H 7.735629 7.214103 8.589935 8.364072 4.688409 25 H 8.030741 7.363364 8.896713 8.608000 3.849753 26 H 1.085102 3.936146 2.177728 3.432520 5.471090 27 H 3.936185 1.085141 3.432814 2.178051 6.702532 28 H 2.156034 3.417752 1.085794 2.153324 7.524182 29 H 3.417563 2.156146 2.153345 1.085801 7.998513 30 H 6.464208 6.991406 7.450266 7.680408 3.391905 31 H 5.626757 5.720884 6.567972 6.607515 2.552655 32 O 5.580483 6.148060 6.603816 6.846825 2.674672 33 H 5.496922 6.406683 6.690710 7.077261 1.707990 34 O 5.543492 6.646846 6.840546 7.307912 1.045316 35 H 4.808262 6.247597 6.158586 6.764052 1.541596 21 22 23 24 25 21 H 0.000000 22 H 1.751766 0.000000 23 H 2.463542 3.065842 0.000000 24 H 2.589418 2.455708 1.771999 0.000000 25 H 4.809766 4.062884 3.738821 4.145851 0.000000 26 H 5.645613 6.596421 7.369157 8.180778 8.515977 27 H 5.764573 7.150631 5.682473 7.293699 7.377337 28 H 7.213816 8.477566 8.467446 9.595058 9.947673 29 H 7.260168 8.695683 7.803121 9.237330 9.490338 30 H 6.408997 5.851452 6.893660 7.503004 4.667969 31 H 5.036778 4.715935 5.308916 6.105599 3.538965 32 O 5.561167 5.159484 6.186996 6.853051 4.446143 33 H 4.889699 4.296847 5.887091 6.279984 4.458182 34 O 4.217955 3.449482 5.554505 5.671574 4.584330 35 H 4.087875 3.627344 5.762924 5.927729 5.349856 26 27 28 29 30 26 H 0.000000 27 H 5.021217 0.000000 28 H 2.507882 4.321506 0.000000 29 H 4.321210 2.508194 2.466311 0.000000 30 H 6.577425 7.466464 8.237588 8.601426 0.000000 31 H 5.952513 6.108037 7.486734 7.547749 1.675009 32 O 5.726441 6.671564 7.425815 7.803426 0.966149 33 H 5.501488 7.023826 7.504788 8.104590 1.871524 34 O 5.456387 7.311454 7.650234 8.376059 3.011696 35 H 4.608633 7.018760 6.907928 7.841117 3.582516 31 32 33 34 35 31 H 0.000000 32 O 1.084128 0.000000 33 H 1.796744 1.245975 0.000000 34 O 2.715212 2.408636 1.180883 0.000000 35 H 3.246100 2.862561 1.749982 0.985170 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.580298 0.758593 1.845070 2 8 0 -1.138972 1.786642 -1.536171 3 8 0 -0.148861 -1.973971 0.954632 4 8 0 4.861671 -1.641439 -0.092557 5 7 0 -0.256897 0.023962 -0.260978 6 7 0 3.239920 -0.248462 0.676997 7 6 0 1.166887 0.181040 -0.457288 8 6 0 1.775962 -0.543109 -1.663182 9 6 0 2.721769 -1.678713 -1.239511 10 6 0 1.929400 0.233254 0.733441 11 6 0 -1.275075 0.785197 -0.835347 12 6 0 -0.805337 -1.098861 0.433831 13 6 0 -2.565714 0.153631 -0.443320 14 6 0 -2.285221 -0.968081 0.338413 15 6 0 3.724121 -1.213092 -0.202406 16 6 0 -3.869860 0.529528 -0.735970 17 6 0 -3.297037 -1.762566 0.859918 18 6 0 -4.900573 -0.265205 -0.213321 19 6 0 -4.618948 -1.391924 0.572133 20 1 0 1.329007 1.938439 -0.698927 21 1 0 0.970359 -0.944957 -2.285132 22 1 0 2.330073 0.159401 -2.301155 23 1 0 2.150818 -2.494961 -0.777470 24 1 0 3.282112 -2.093513 -2.080925 25 1 0 3.832248 -0.024458 1.469348 26 1 0 -4.077250 1.402826 -1.345712 27 1 0 -3.068366 -2.633408 1.465620 28 1 0 -5.934415 -0.005267 -0.419599 29 1 0 -5.439007 -1.987334 0.961947 30 1 0 0.982117 3.590517 2.243066 31 1 0 0.930247 1.970076 1.822191 32 8 0 0.549542 2.969190 1.642837 33 1 0 0.837495 3.113315 0.439191 34 8 0 1.111824 2.960944 -0.699234 35 1 0 0.267129 2.934565 -1.205548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5267286 0.2092087 0.1812904 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1756.5868531078 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1756.5595841020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00876 SCF Done: E(RwB97XD) = -1064.66443143 A.U. after 14 cycles Convg = 0.8591D-08 -V/T = 2.0038 Range of M.O.s used for correlation: 1 462 NBasis= 462 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 462 NOA= 77 NOB= 77 NVA= 385 NVB= 385 **** Warning!!: The largest alpha MO coefficient is 0.16407440D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=5. 102 vectors produced by pass 0 Test12= 2.96D-10 1.00D-07 XBig12= 8.63D-02 1.03D-01. AX will form 102 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 102 vectors produced by pass 1 Test12= 2.96D-10 1.00D-07 XBig12= 1.96D-02 4.03D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 102 vectors produced by pass 2 Test12= 2.96D-10 1.00D-07 XBig12= 3.48D-04 3.22D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 102 vectors produced by pass 3 Test12= 2.96D-10 1.00D-07 XBig12= 2.92D-06 2.08D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 102 vectors produced by pass 4 Test12= 2.96D-10 1.00D-07 XBig12= 2.76D-08 1.73D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 63 vectors produced by pass 5 Test12= 2.96D-10 1.00D-07 XBig12= 2.09D-10 1.72D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 6 Test12= 2.96D-10 1.00D-07 XBig12= 1.44D-12 1.14D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 578 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29005 -19.26663 -19.25977 -19.25783 -19.23013 Alpha occ. eigenvalues -- -19.22527 -14.49784 -14.47363 -10.43013 -10.42495 Alpha occ. eigenvalues -- -10.40846 -10.40277 -10.32418 -10.32356 -10.32025 Alpha occ. eigenvalues -- -10.32007 -10.31609 -10.31555 -10.30545 -10.29647 Alpha occ. eigenvalues -- -10.29590 -1.19083 -1.17526 -1.16808 -1.16274 Alpha occ. eigenvalues -- -1.14396 -1.12012 -1.07347 -1.03179 -0.99105 Alpha occ. eigenvalues -- -0.91908 -0.88682 -0.88039 -0.83475 -0.77651 Alpha occ. eigenvalues -- -0.76331 -0.75118 -0.72259 -0.71266 -0.68453 Alpha occ. eigenvalues -- -0.66848 -0.64765 -0.64374 -0.62995 -0.61721 Alpha occ. eigenvalues -- -0.60769 -0.59201 -0.58058 -0.57281 -0.56017 Alpha occ. eigenvalues -- -0.55732 -0.55358 -0.54753 -0.54312 -0.53317 Alpha occ. eigenvalues -- -0.53073 -0.51741 -0.50751 -0.50223 -0.49645 Alpha occ. eigenvalues -- -0.48052 -0.47349 -0.47085 -0.46937 -0.46181 Alpha occ. eigenvalues -- -0.45647 -0.43754 -0.42846 -0.39334 -0.38531 Alpha occ. eigenvalues -- -0.37767 -0.37361 -0.36829 -0.35883 -0.35485 Alpha occ. eigenvalues -- -0.35101 -0.29166 Alpha virt. eigenvalues -- -0.02968 0.01724 0.04620 0.09254 0.11235 Alpha virt. eigenvalues -- 0.12049 0.13162 0.13474 0.14296 0.15737 Alpha virt. eigenvalues -- 0.16209 0.16821 0.17500 0.18565 0.19479 Alpha virt. eigenvalues -- 0.19808 0.21167 0.23206 0.23479 0.24365 Alpha virt. eigenvalues -- 0.25525 0.27071 0.27776 0.29077 0.29297 Alpha virt. eigenvalues -- 0.29811 0.29874 0.30378 0.31649 0.32440 Alpha virt. eigenvalues -- 0.33832 0.34017 0.34990 0.36839 0.37605 Alpha virt. eigenvalues -- 0.38027 0.39775 0.40025 0.41086 0.41839 Alpha virt. eigenvalues -- 0.42932 0.43495 0.44117 0.44687 0.45724 Alpha virt. eigenvalues -- 0.45947 0.46440 0.47327 0.47839 0.48258 Alpha virt. eigenvalues -- 0.49191 0.49414 0.49603 0.50073 0.50729 Alpha virt. eigenvalues -- 0.51259 0.52471 0.52949 0.54417 0.55065 Alpha virt. eigenvalues -- 0.55689 0.56542 0.56993 0.57595 0.58477 Alpha virt. eigenvalues -- 0.60490 0.60871 0.61551 0.61981 0.63721 Alpha virt. eigenvalues -- 0.64695 0.65419 0.66070 0.66182 0.66733 Alpha virt. eigenvalues -- 0.67248 0.67678 0.69182 0.69528 0.69813 Alpha virt. eigenvalues -- 0.70109 0.70839 0.71012 0.72261 0.72991 Alpha virt. eigenvalues -- 0.73346 0.74927 0.75394 0.75785 0.77960 Alpha virt. eigenvalues -- 0.79192 0.79490 0.80813 0.81668 0.82647 Alpha virt. eigenvalues -- 0.84328 0.84692 0.85096 0.86457 0.86640 Alpha virt. eigenvalues -- 0.89008 0.90318 0.90733 0.91910 0.93301 Alpha virt. eigenvalues -- 0.94148 0.95444 0.96155 0.96775 0.98104 Alpha virt. eigenvalues -- 0.99070 1.00167 1.01325 1.01646 1.02366 Alpha virt. eigenvalues -- 1.04762 1.05569 1.06024 1.06741 1.07392 Alpha virt. eigenvalues -- 1.08475 1.09027 1.10385 1.11428 1.12355 Alpha virt. eigenvalues -- 1.13486 1.14150 1.14697 1.15006 1.16232 Alpha virt. eigenvalues -- 1.17076 1.17715 1.20246 1.21747 1.23069 Alpha virt. eigenvalues -- 1.24327 1.24749 1.27674 1.30684 1.31061 Alpha virt. eigenvalues -- 1.32105 1.32649 1.34250 1.35139 1.36948 Alpha virt. eigenvalues -- 1.37336 1.39893 1.40563 1.42243 1.43882 Alpha virt. eigenvalues -- 1.44466 1.46747 1.49792 1.50161 1.50998 Alpha virt. eigenvalues -- 1.52111 1.53337 1.53938 1.55654 1.56882 Alpha virt. eigenvalues -- 1.57316 1.58581 1.59516 1.61030 1.61278 Alpha virt. eigenvalues -- 1.61622 1.62024 1.62864 1.63188 1.64881 Alpha virt. eigenvalues -- 1.65815 1.67583 1.69039 1.69855 1.70527 Alpha virt. eigenvalues -- 1.73201 1.74175 1.74386 1.74915 1.77003 Alpha virt. eigenvalues -- 1.77233 1.78724 1.79054 1.79582 1.80009 Alpha virt. eigenvalues -- 1.80600 1.81624 1.82234 1.82835 1.83917 Alpha virt. eigenvalues -- 1.84638 1.85775 1.86944 1.87728 1.88233 Alpha virt. eigenvalues -- 1.89010 1.90795 1.91207 1.92428 1.93193 Alpha virt. eigenvalues -- 1.95992 1.96554 1.97252 1.97880 1.98326 Alpha virt. eigenvalues -- 1.99048 2.00689 2.01079 2.03846 2.05742 Alpha virt. eigenvalues -- 2.06561 2.07623 2.09132 2.11066 2.12168 Alpha virt. eigenvalues -- 2.14039 2.15389 2.15671 2.17710 2.19456 Alpha virt. eigenvalues -- 2.21581 2.23359 2.24729 2.27206 2.28133 Alpha virt. eigenvalues -- 2.30382 2.31672 2.36172 2.36781 2.37358 Alpha virt. eigenvalues -- 2.38806 2.40340 2.41125 2.41754 2.43053 Alpha virt. eigenvalues -- 2.44760 2.45235 2.47541 2.50326 2.52821 Alpha virt. eigenvalues -- 2.55809 2.56535 2.58976 2.60317 2.60611 Alpha virt. eigenvalues -- 2.61494 2.63535 2.65996 2.66529 2.67908 Alpha virt. eigenvalues -- 2.68840 2.69159 2.70285 2.71570 2.72726 Alpha virt. eigenvalues -- 2.73249 2.74326 2.75082 2.75964 2.77528 Alpha virt. eigenvalues -- 2.78456 2.79787 2.81231 2.82518 2.83575 Alpha virt. eigenvalues -- 2.84005 2.86200 2.87647 2.88274 2.89091 Alpha virt. eigenvalues -- 2.90295 2.92084 2.92367 2.94150 2.95135 Alpha virt. eigenvalues -- 2.96441 2.96862 2.98343 3.00351 3.00488 Alpha virt. eigenvalues -- 3.01538 3.02938 3.03936 3.05699 3.06535 Alpha virt. eigenvalues -- 3.08839 3.13100 3.15597 3.18713 3.20503 Alpha virt. eigenvalues -- 3.25233 3.25460 3.25922 3.27019 3.28376 Alpha virt. eigenvalues -- 3.29693 3.32397 3.33571 3.37970 3.39179 Alpha virt. eigenvalues -- 3.39624 3.41030 3.41218 3.41766 3.42919 Alpha virt. eigenvalues -- 3.43124 3.43488 3.44420 3.47294 3.49675 Alpha virt. eigenvalues -- 3.53238 3.55079 3.55751 3.56939 3.58131 Alpha virt. eigenvalues -- 3.61862 3.65423 3.68192 3.71040 3.71932 Alpha virt. eigenvalues -- 3.77818 3.82191 3.84257 3.85641 3.87156 Alpha virt. eigenvalues -- 3.89705 3.90257 3.92997 3.95710 3.96350 Alpha virt. eigenvalues -- 3.98930 4.00268 4.09045 4.09244 4.10105 Alpha virt. eigenvalues -- 4.14123 4.25621 4.26175 4.31133 4.33810 Alpha virt. eigenvalues -- 4.41526 4.87483 4.90644 4.94275 4.96135 Alpha virt. eigenvalues -- 5.01047 5.02494 5.03144 5.06072 5.09444 Alpha virt. eigenvalues -- 5.12592 5.13180 5.15498 5.19549 5.24740 Alpha virt. eigenvalues -- 5.27984 5.41897 5.61101 5.66377 5.74064 Alpha virt. eigenvalues -- 5.78022 5.80323 5.89331 5.96756 23.59324 Alpha virt. eigenvalues -- 23.77898 23.89488 23.91564 23.96333 23.98580 Alpha virt. eigenvalues -- 24.02199 24.02409 24.02814 24.09324 24.18089 Alpha virt. eigenvalues -- 24.19439 24.28227 35.64748 35.70898 49.96036 Alpha virt. eigenvalues -- 50.00954 50.10834 50.11292 50.12760 50.15355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.110769 0.000014 -0.002056 -0.000017 0.001868 -0.080661 2 O 0.000014 7.918401 -0.000017 0.000000 -0.095486 0.000000 3 O -0.002056 -0.000017 7.786596 0.000000 -0.095392 -0.001083 4 O -0.000017 0.000000 0.000000 7.851269 0.000000 -0.102135 5 N 0.001868 -0.095486 -0.095392 0.000000 7.034227 0.003040 6 N -0.080661 0.000000 -0.001083 -0.102135 0.003040 6.812749 7 C -0.120170 0.012867 0.009014 0.000038 0.200707 -0.111543 8 C 0.005220 0.000090 -0.000971 0.002774 -0.049233 0.023707 9 C -0.001029 0.000022 -0.000875 -0.082468 0.004920 -0.104010 10 C 0.525796 -0.000476 0.007283 -0.000293 -0.034736 0.334605 11 C 0.000487 0.651836 -0.000864 0.000000 0.344615 -0.000045 12 C 0.010279 -0.000292 0.722953 0.000002 0.308988 0.000202 13 C -0.000217 -0.110406 0.005735 0.000000 -0.086407 0.000002 14 C -0.000291 0.004463 -0.109425 0.000000 -0.086504 -0.000051 15 C 0.000345 -0.000002 -0.000102 0.710798 0.000030 0.306085 16 C -0.000001 0.015663 -0.000028 0.000000 0.007956 0.000000 17 C 0.000007 -0.000042 0.013263 0.000000 0.008709 0.000000 18 C 0.000000 0.000538 -0.000003 0.000000 -0.000046 0.000000 19 C 0.000000 -0.000002 0.000436 0.000000 -0.000030 0.000000 20 H -0.000626 0.006113 0.000060 -0.000005 -0.003105 0.000933 21 H -0.000117 0.000294 -0.000376 -0.000187 -0.000318 -0.000288 22 H 0.000019 -0.000066 -0.000006 0.000184 0.002916 0.000752 23 H -0.000054 -0.000002 0.008365 0.000774 -0.000830 -0.001503 24 H 0.000007 0.000001 0.000048 0.007242 -0.000248 0.006646 25 H 0.008141 0.000000 -0.000017 0.007080 -0.000128 0.342265 26 H 0.000000 0.005726 0.000002 0.000000 0.000553 0.000000 27 H 0.000000 0.000002 0.005002 0.000000 0.000543 0.000000 28 H 0.000000 -0.000003 0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 -0.000002 0.000000 0.000001 0.000000 30 H 0.003008 0.000012 0.000001 0.000000 0.000000 -0.000081 31 H 0.127220 -0.000243 -0.000193 0.000003 0.002526 0.002474 32 O -0.061823 -0.000202 0.000000 0.000000 -0.000486 -0.000289 33 H 0.004252 0.001301 0.000005 0.000000 -0.000303 0.000044 34 O 0.001027 -0.022566 0.000000 0.000000 -0.002913 0.000078 35 H -0.000255 0.037486 -0.000002 0.000000 -0.001347 -0.000039 7 8 9 10 11 12 1 O -0.120170 0.005220 -0.001029 0.525796 0.000487 0.010279 2 O 0.012867 0.000090 0.000022 -0.000476 0.651836 -0.000292 3 O 0.009014 -0.000971 -0.000875 0.007283 -0.000864 0.722953 4 O 0.000038 0.002774 -0.082468 -0.000293 0.000000 0.000002 5 N 0.200707 -0.049233 0.004920 -0.034736 0.344615 0.308988 6 N -0.111543 0.023707 -0.104010 0.334605 -0.000045 0.000202 7 C 6.070449 0.231533 -0.048505 0.350994 -0.066823 -0.097624 8 C 0.231533 5.018506 0.288820 -0.061428 -0.000959 0.005873 9 C -0.048505 0.288820 5.258009 -0.014249 0.000094 -0.000047 10 C 0.350994 -0.061428 -0.014249 4.494009 0.005624 -0.015201 11 C -0.066823 -0.000959 0.000094 0.005624 4.435327 -0.076986 12 C -0.097624 0.005873 -0.000047 -0.015201 -0.076986 4.495905 13 C 0.013311 -0.000489 0.000071 -0.001462 0.289590 -0.081229 14 C 0.011062 -0.000920 -0.000089 -0.000544 -0.091213 0.262158 15 C -0.014830 -0.061289 0.308678 -0.045288 -0.000059 0.000450 16 C -0.000356 0.000011 0.000000 0.000011 -0.044260 0.006881 17 C -0.000179 0.000022 -0.000003 -0.000004 0.007427 -0.047124 18 C 0.000006 0.000000 0.000000 0.000000 0.008637 -0.000881 19 C 0.000004 0.000000 0.000000 0.000000 -0.000851 0.008283 20 H 0.060837 -0.003319 0.000282 -0.001976 -0.001380 0.000397 21 H -0.032342 0.404420 -0.023481 0.003739 0.001228 0.000471 22 H -0.046159 0.417039 -0.049341 0.003485 0.000222 -0.000292 23 H -0.000154 -0.029286 0.379488 0.003504 -0.000056 0.000689 24 H 0.006454 -0.024963 0.386418 0.000413 0.000009 -0.000102 25 H 0.009318 -0.002499 0.009543 -0.025722 0.000017 -0.000156 26 H -0.000034 0.000001 0.000000 0.000001 -0.006476 -0.000114 27 H -0.000020 0.000001 -0.000001 -0.000006 -0.000160 -0.005667 28 H 0.000000 0.000000 0.000000 0.000000 -0.000200 0.000018 29 H 0.000000 0.000000 0.000000 0.000000 0.000017 -0.000185 30 H -0.000252 -0.000014 0.000001 0.000702 -0.000075 -0.000017 31 H -0.000686 0.000253 -0.000013 -0.027229 0.000468 0.000212 32 O 0.001552 0.000003 -0.000001 0.003202 0.001528 -0.000053 33 H 0.003641 0.000081 0.000017 0.003860 0.000826 0.000238 34 O -0.059913 0.001098 -0.000031 -0.005972 0.010647 -0.000319 35 H 0.012713 -0.000285 0.000043 -0.000298 -0.004805 0.000128 13 14 15 16 17 18 1 O -0.000217 -0.000291 0.000345 -0.000001 0.000007 0.000000 2 O -0.110406 0.004463 -0.000002 0.015663 -0.000042 0.000538 3 O 0.005735 -0.109425 -0.000102 -0.000028 0.013263 -0.000003 4 O 0.000000 0.000000 0.710798 0.000000 0.000000 0.000000 5 N -0.086407 -0.086504 0.000030 0.007956 0.008709 -0.000046 6 N 0.000002 -0.000051 0.306085 0.000000 0.000000 0.000000 7 C 0.013311 0.011062 -0.014830 -0.000356 -0.000179 0.000006 8 C -0.000489 -0.000920 -0.061289 0.000011 0.000022 0.000000 9 C 0.000071 -0.000089 0.308678 0.000000 -0.000003 0.000000 10 C -0.001462 -0.000544 -0.045288 0.000011 -0.000004 0.000000 11 C 0.289590 -0.091213 -0.000059 -0.044260 0.007427 0.008637 12 C -0.081229 0.262158 0.000450 0.006881 -0.047124 -0.000881 13 C 5.426994 0.472956 0.000000 0.426468 -0.066302 -0.051804 14 C 0.472956 5.444687 0.000002 -0.057356 0.424140 -0.050700 15 C 0.000000 0.000002 4.482787 0.000000 0.000000 0.000000 16 C 0.426468 -0.057356 0.000000 4.893988 -0.025201 0.475006 17 C -0.066302 0.424140 0.000000 -0.025201 4.905553 -0.053684 18 C -0.051804 -0.050700 0.000000 0.475006 -0.053684 4.931010 19 C -0.049250 -0.051767 0.000000 -0.054522 0.476989 0.487663 20 H 0.000425 0.000084 -0.000060 -0.000059 0.000000 -0.000001 21 H -0.000245 -0.000371 0.005338 0.000001 0.000024 0.000000 22 H -0.000067 0.000066 -0.001171 0.000000 0.000000 0.000000 23 H -0.000065 0.000588 -0.023671 0.000000 -0.000011 0.000000 24 H -0.000001 0.000004 -0.031667 0.000000 0.000000 0.000000 25 H 0.000001 -0.000002 -0.019223 0.000000 0.000000 0.000000 26 H -0.048465 0.006806 0.000000 0.434783 -0.001003 -0.034001 27 H 0.006793 -0.048786 0.000000 -0.000971 0.434680 0.006187 28 H 0.007133 -0.000436 0.000000 -0.037111 0.005953 0.424301 29 H -0.000477 0.007237 0.000000 0.005992 -0.037414 -0.038210 30 H 0.000019 0.000000 -0.000003 0.000000 0.000000 0.000000 31 H 0.000091 -0.000043 -0.000024 0.000003 0.000003 0.000000 32 O -0.000196 0.000021 -0.000004 0.000000 0.000000 0.000000 33 H -0.000325 -0.000010 0.000007 -0.000006 0.000000 0.000000 34 O 0.000083 0.000004 -0.000029 0.000006 0.000000 0.000000 35 H 0.001419 -0.000168 0.000005 0.000027 0.000003 0.000000 19 20 21 22 23 24 1 O 0.000000 -0.000626 -0.000117 0.000019 -0.000054 0.000007 2 O -0.000002 0.006113 0.000294 -0.000066 -0.000002 0.000001 3 O 0.000436 0.000060 -0.000376 -0.000006 0.008365 0.000048 4 O 0.000000 -0.000005 -0.000187 0.000184 0.000774 0.007242 5 N -0.000030 -0.003105 -0.000318 0.002916 -0.000830 -0.000248 6 N 0.000000 0.000933 -0.000288 0.000752 -0.001503 0.006646 7 C 0.000004 0.060837 -0.032342 -0.046159 -0.000154 0.006454 8 C 0.000000 -0.003319 0.404420 0.417039 -0.029286 -0.024963 9 C 0.000000 0.000282 -0.023481 -0.049341 0.379488 0.386418 10 C 0.000000 -0.001976 0.003739 0.003485 0.003504 0.000413 11 C -0.000851 -0.001380 0.001228 0.000222 -0.000056 0.000009 12 C 0.008283 0.000397 0.000471 -0.000292 0.000689 -0.000102 13 C -0.049250 0.000425 -0.000245 -0.000067 -0.000065 -0.000001 14 C -0.051767 0.000084 -0.000371 0.000066 0.000588 0.000004 15 C 0.000000 -0.000060 0.005338 -0.001171 -0.023671 -0.031667 16 C -0.054522 -0.000059 0.000001 0.000000 0.000000 0.000000 17 C 0.476989 0.000000 0.000024 0.000000 -0.000011 0.000000 18 C 0.487663 -0.000001 0.000000 0.000000 0.000000 0.000000 19 C 4.929296 0.000000 0.000001 0.000000 0.000000 0.000000 20 H 0.000000 0.360684 -0.000080 -0.000462 0.000021 -0.000010 21 H 0.000001 -0.000080 0.522851 -0.022264 -0.007651 -0.003485 22 H 0.000000 -0.000462 -0.022264 0.546365 0.006688 -0.004112 23 H 0.000000 0.000021 -0.007651 0.006688 0.508521 -0.012725 24 H 0.000000 -0.000010 -0.003485 -0.004112 -0.012725 0.514266 25 H 0.000000 -0.000191 0.000106 0.000006 -0.000500 -0.000308 26 H 0.006183 -0.000010 0.000000 0.000000 0.000000 0.000000 27 H -0.033986 0.000000 0.000001 0.000000 -0.000003 0.000000 28 H -0.038254 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.424455 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000175 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000501 0.000002 -0.000001 0.000003 -0.000001 32 O 0.000000 0.008873 0.000001 -0.000001 0.000000 0.000000 33 H 0.000000 -0.019247 -0.000010 -0.000079 0.000000 0.000000 34 O 0.000000 0.276989 -0.000107 0.001468 0.000002 0.000004 35 H 0.000000 -0.025579 0.000101 -0.000128 -0.000003 -0.000004 25 26 27 28 29 30 1 O 0.008141 0.000000 0.000000 0.000000 0.000000 0.003008 2 O 0.000000 0.005726 0.000002 -0.000003 0.000000 0.000012 3 O -0.000017 0.000002 0.005002 0.000000 -0.000002 0.000001 4 O 0.007080 0.000000 0.000000 0.000000 0.000000 0.000000 5 N -0.000128 0.000553 0.000543 0.000001 0.000001 0.000000 6 N 0.342265 0.000000 0.000000 0.000000 0.000000 -0.000081 7 C 0.009318 -0.000034 -0.000020 0.000000 0.000000 -0.000252 8 C -0.002499 0.000001 0.000001 0.000000 0.000000 -0.000014 9 C 0.009543 0.000000 -0.000001 0.000000 0.000000 0.000001 10 C -0.025722 0.000001 -0.000006 0.000000 0.000000 0.000702 11 C 0.000017 -0.006476 -0.000160 -0.000200 0.000017 -0.000075 12 C -0.000156 -0.000114 -0.005667 0.000018 -0.000185 -0.000017 13 C 0.000001 -0.048465 0.006793 0.007133 -0.000477 0.000019 14 C -0.000002 0.006806 -0.048786 -0.000436 0.007237 0.000000 15 C -0.019223 0.000000 0.000000 0.000000 0.000000 -0.000003 16 C 0.000000 0.434783 -0.000971 -0.037111 0.005992 0.000000 17 C 0.000000 -0.001003 0.434680 0.005953 -0.037414 0.000000 18 C 0.000000 -0.034001 0.006187 0.424301 -0.038210 0.000000 19 C 0.000000 0.006183 -0.033986 -0.038254 0.424455 0.000000 20 H -0.000191 -0.000010 0.000000 0.000000 0.000000 -0.000175 21 H 0.000106 0.000000 0.000001 0.000000 0.000000 0.000000 22 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000500 0.000000 -0.000003 0.000000 0.000000 0.000000 24 H -0.000308 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.407043 0.000000 0.000000 0.000000 0.000000 0.000015 26 H 0.000000 0.502928 0.000027 -0.005351 -0.000122 0.000000 27 H 0.000000 0.000027 0.503204 -0.000120 -0.005360 0.000000 28 H 0.000000 -0.005351 -0.000120 0.500030 -0.006075 0.000000 29 H 0.000000 -0.000122 -0.005360 -0.006075 0.500005 0.000000 30 H 0.000015 0.000000 0.000000 0.000000 0.000000 0.371711 31 H -0.000006 0.000001 0.000000 0.000000 0.000000 -0.014970 32 O 0.000057 0.000000 0.000000 0.000000 0.000000 0.322319 33 H -0.000067 -0.000003 0.000000 0.000000 0.000000 -0.007626 34 O 0.000034 0.000004 0.000000 0.000000 0.000000 0.002812 35 H -0.000001 -0.000015 0.000000 0.000000 0.000000 -0.000262 31 32 33 34 35 1 O 0.127220 -0.061823 0.004252 0.001027 -0.000255 2 O -0.000243 -0.000202 0.001301 -0.022566 0.037486 3 O -0.000193 0.000000 0.000005 0.000000 -0.000002 4 O 0.000003 0.000000 0.000000 0.000000 0.000000 5 N 0.002526 -0.000486 -0.000303 -0.002913 -0.001347 6 N 0.002474 -0.000289 0.000044 0.000078 -0.000039 7 C -0.000686 0.001552 0.003641 -0.059913 0.012713 8 C 0.000253 0.000003 0.000081 0.001098 -0.000285 9 C -0.000013 -0.000001 0.000017 -0.000031 0.000043 10 C -0.027229 0.003202 0.003860 -0.005972 -0.000298 11 C 0.000468 0.001528 0.000826 0.010647 -0.004805 12 C 0.000212 -0.000053 0.000238 -0.000319 0.000128 13 C 0.000091 -0.000196 -0.000325 0.000083 0.001419 14 C -0.000043 0.000021 -0.000010 0.000004 -0.000168 15 C -0.000024 -0.000004 0.000007 -0.000029 0.000005 16 C 0.000003 0.000000 -0.000006 0.000006 0.000027 17 C 0.000003 0.000000 0.000000 0.000000 0.000003 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000501 0.008873 -0.019247 0.276989 -0.025579 21 H 0.000002 0.000001 -0.000010 -0.000107 0.000101 22 H -0.000001 -0.000001 -0.000079 0.001468 -0.000128 23 H 0.000003 0.000000 0.000000 0.000002 -0.000003 24 H -0.000001 0.000000 0.000000 0.000004 -0.000004 25 H -0.000006 0.000057 -0.000067 0.000034 -0.000001 26 H 0.000001 0.000000 -0.000003 0.000004 -0.000015 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.014970 0.322319 -0.007626 0.002812 -0.000262 31 H 0.320242 0.248410 -0.018314 0.007514 -0.000133 32 O 0.248410 7.952664 0.174862 -0.078107 0.002906 33 H -0.018314 0.174862 0.297143 0.200921 -0.009786 34 O 0.007514 -0.078107 0.200921 7.798887 0.316192 35 H -0.000133 0.002906 -0.009786 0.316192 0.362015 Mulliken atomic charges: 1 1 O -0.531141 2 O -0.425020 3 O -0.347352 4 O -0.395059 5 N -0.464086 6 N -0.431855 7 C -0.394910 8 C -0.163796 9 C -0.312263 10 C 0.497654 11 C 0.536612 12 C 0.502163 13 C -0.153683 14 C -0.135602 15 C 0.382898 16 C -0.046924 17 C -0.045807 18 C -0.104016 19 C -0.104647 20 H 0.341090 21 H 0.152745 22 H 0.144936 23 H 0.167870 24 H 0.156112 25 H 0.265193 26 H 0.138582 27 H 0.138640 28 H 0.150116 29 H 0.150140 30 H 0.322876 31 H 0.352933 32 O -0.575235 33 H 0.368578 34 O -0.447811 35 H 0.310069 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.531141 2 O -0.425020 3 O -0.347352 4 O -0.395059 5 N -0.464086 6 N -0.166662 7 C -0.394910 8 C 0.133885 9 C 0.011720 10 C 0.497654 11 C 0.536612 12 C 0.502163 13 C -0.153683 14 C -0.135602 15 C 0.382898 16 C 0.091658 17 C 0.092833 18 C 0.046099 19 C 0.045493 32 O 0.100573 34 O 0.571926 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.256120 2 O 0.106868 3 O 0.085135 4 O 1.159518 5 N -0.285853 6 N -0.598763 7 C -0.360279 8 C -0.850221 9 C -0.852022 10 C -0.044938 11 C -0.270418 12 C -0.226169 13 C -0.175701 14 C -0.227654 15 C -1.379362 16 C -0.588245 17 C -0.551946 18 C -0.717868 19 C -0.707756 20 H 0.005079 21 H 0.292140 22 H 0.532934 23 H 0.192949 24 H 0.751301 25 H 0.879290 26 H 0.613190 27 H 0.541609 28 H 1.153906 29 H 1.120169 30 H 1.123969 31 H 0.195382 32 O -1.174903 33 H 0.297411 34 O -0.086251 35 H 0.303619 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.256120 2 O 0.106868 3 O 0.085135 4 O 1.159518 5 N -0.285853 6 N 0.280527 7 C -0.360279 8 C -0.025147 9 C 0.092228 10 C -0.044938 11 C -0.270418 12 C -0.226169 13 C -0.175701 14 C -0.227654 15 C -1.379362 16 C 0.024945 17 C -0.010337 18 C 0.436039 19 C 0.412413 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 O 0.144448 33 H 0.000000 34 O 0.519858 35 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 6168.6544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4374 Y= 3.6803 Z= -0.6662 Tot= 8.3249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.4903 YY= -114.4812 ZZ= -119.3939 XY= 19.2398 XZ= 0.1769 YZ= 9.0503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0352 YY= 2.9739 ZZ= -1.9387 XY= 19.2398 XZ= 0.1769 YZ= 9.0503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -262.6338 YYY= 77.2638 ZZZ= 12.8993 XYY= -7.0834 XXY= 50.8890 XXZ= 19.6014 XZZ= 28.2718 YZZ= 19.5165 YYZ= 35.0472 XYZ= 31.0202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5500.3275 YYYY= -1481.2899 ZZZZ= -812.8571 XXXY= 440.5729 XXXZ= 87.6016 YYYX= 108.9281 YYYZ= 132.0308 ZZZX= 15.6509 ZZZY= 66.7209 XXYY= -1233.0661 XXZZ= -1004.5128 YYZZ= -334.5558 XXYZ= -46.4062 YYXZ= 28.2746 ZZXY= 26.5955 N-N= 1.756559584102D+03 E-N=-6.006212915498D+03 KE= 1.060631108050D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 229.091 -16.260 200.645 7.184 -35.904 172.879 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005486507 -0.011992300 -0.011431241 2 8 -0.001866895 -0.018456329 0.012462779 3 8 -0.008883091 0.013469478 -0.007004759 4 8 -0.013133026 0.004708215 -0.001023133 5 7 -0.003412491 -0.002114705 0.002167431 6 7 0.002495638 -0.004923393 -0.002645743 7 6 0.001755917 -0.004710384 0.004752860 8 6 0.000322169 0.000331532 0.001496492 9 6 0.000059887 0.002466559 0.001266530 10 6 -0.007161981 0.007646597 0.003575557 11 6 0.004509931 0.012738196 -0.008107752 12 6 0.009542060 -0.004937475 0.001325937 13 6 -0.002555587 -0.004066418 0.002749862 14 6 -0.003907825 0.002667801 -0.002274102 15 6 0.004911993 0.000884113 0.003463469 16 6 0.002666087 -0.003934553 0.002801933 17 6 0.000251022 0.004407403 -0.002938902 18 6 0.005039938 -0.001713081 0.001378412 19 6 0.003800787 0.003165115 -0.002091633 20 1 -0.001494018 0.009994503 0.000509799 21 1 0.001319817 0.000124478 0.001727987 22 1 -0.000713514 -0.000969022 0.001910334 23 1 0.000479827 0.001615708 -0.000235954 24 1 -0.001085309 0.000852722 0.001132325 25 1 -0.001720031 0.000393952 -0.002520025 26 1 -0.000095728 -0.001293881 0.000924974 27 1 -0.000828406 0.001100962 -0.000851558 28 1 0.001751317 -0.000416418 0.000323749 29 1 0.001395795 0.000986597 -0.000647352 30 1 -0.001498877 -0.004497479 -0.005190244 31 1 -0.004544425 0.013637904 -0.002996540 32 8 0.004899182 -0.006911057 0.000735131 33 1 -0.000658877 -0.001282233 0.003095666 34 8 -0.003780321 -0.009358653 -0.002536818 35 1 0.006652527 0.000385544 0.004694529 ------------------------------------------------------------------- Cartesian Forces: Max 0.018456329 RMS 0.005154375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022324574 RMS 0.003672815 Search for a saddle point. Step number 1 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02834 0.00016 0.00088 0.00200 0.00325 Eigenvalues --- 0.00443 0.00564 0.00657 0.00726 0.00893 Eigenvalues --- 0.00965 0.01246 0.01327 0.01444 0.01599 Eigenvalues --- 0.01633 0.01772 0.01800 0.02017 0.02305 Eigenvalues --- 0.02332 0.02522 0.02596 0.02825 0.02833 Eigenvalues --- 0.02914 0.03015 0.03299 0.03880 0.03967 Eigenvalues --- 0.03989 0.04079 0.04197 0.04564 0.04852 Eigenvalues --- 0.05090 0.05150 0.06342 0.06649 0.07085 Eigenvalues --- 0.07173 0.07440 0.08021 0.08373 0.10108 Eigenvalues --- 0.10557 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13256 0.14728 0.15361 0.15890 0.17277 Eigenvalues --- 0.18706 0.19254 0.19763 0.20269 0.21640 Eigenvalues --- 0.21906 0.22169 0.23143 0.23266 0.23522 Eigenvalues --- 0.25062 0.25239 0.25763 0.26945 0.27822 Eigenvalues --- 0.28544 0.29158 0.30970 0.32290 0.32568 Eigenvalues --- 0.33129 0.33758 0.33862 0.34301 0.35809 Eigenvalues --- 0.35878 0.36153 0.36165 0.36351 0.36471 Eigenvalues --- 0.37261 0.39132 0.40618 0.45205 0.45344 Eigenvalues --- 0.46157 0.46858 0.50067 0.52870 0.57469 Eigenvalues --- 0.59004 0.74892 0.81268 0.83421 Eigenvectors required to have negative eigenvalues: R36 R37 R2 R14 R35 1 0.57297 -0.50242 0.42242 -0.33091 -0.23320 R33 A58 A63 A56 A60 1 0.12769 0.09139 -0.06370 0.05810 0.05750 RFO step: Lambda0=1.761752131D-09 Lambda=-7.92499513D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.03734808 RMS(Int)= 0.00083617 Iteration 2 RMS(Cart)= 0.00100713 RMS(Int)= 0.00013575 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00013574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41528 -0.01564 0.00000 -0.03241 -0.03270 2.38259 R2 2.59848 0.00270 0.00000 0.20028 0.20027 2.79875 R3 2.32411 -0.02232 0.00000 -0.02952 -0.02952 2.29459 R4 2.28962 -0.01755 0.00000 -0.01731 -0.01732 2.27230 R5 2.30637 -0.01399 0.00000 -0.01011 -0.01011 2.29626 R6 2.73219 -0.00745 0.00000 -0.01908 -0.01908 2.71311 R7 2.63619 -0.00827 0.00000 -0.01270 -0.01270 2.62349 R8 2.70190 -0.01082 0.00000 -0.03270 -0.03269 2.66920 R9 2.64068 -0.00392 0.00000 0.01288 0.01282 2.65350 R10 2.63094 -0.00957 0.00000 -0.03055 -0.03061 2.60032 R11 1.91679 -0.00289 0.00000 -0.00658 -0.00658 1.91021 R12 2.89661 -0.00627 0.00000 -0.02132 -0.02125 2.87536 R13 2.67380 -0.01014 0.00000 -0.02853 -0.02878 2.64503 R14 3.36622 -0.00022 0.00000 0.09457 0.09452 3.46074 R15 2.90529 -0.00610 0.00000 -0.01782 -0.01778 2.88751 R16 2.06776 -0.00200 0.00000 -0.00509 -0.00509 2.06267 R17 2.07661 -0.00209 0.00000 -0.00481 -0.00481 2.07179 R18 2.86410 -0.00517 0.00000 -0.00999 -0.00999 2.85411 R19 2.07503 -0.00155 0.00000 -0.00405 -0.00405 2.07097 R20 2.06493 -0.00175 0.00000 -0.00449 -0.00449 2.06044 R21 2.81456 -0.00377 0.00000 -0.00447 -0.00448 2.81007 R22 2.81326 -0.00411 0.00000 -0.00464 -0.00464 2.80862 R23 2.63752 -0.00871 0.00000 -0.01771 -0.01771 2.61981 R24 2.62375 -0.00804 0.00000 -0.01491 -0.01491 2.60884 R25 2.62321 -0.00760 0.00000 -0.01439 -0.01439 2.60883 R26 2.65043 -0.00684 0.00000 -0.01288 -0.01289 2.63754 R27 2.05054 -0.00154 0.00000 -0.00382 -0.00382 2.04672 R28 2.65077 -0.00708 0.00000 -0.01321 -0.01321 2.63756 R29 2.05062 -0.00153 0.00000 -0.00382 -0.00382 2.04679 R30 2.64949 -0.00729 0.00000 -0.01449 -0.01449 2.63500 R31 2.05185 -0.00183 0.00000 -0.00450 -0.00450 2.04736 R32 2.05187 -0.00183 0.00000 -0.00449 -0.00449 2.04738 R33 1.97536 -0.01068 0.00000 -0.05417 -0.05417 1.92119 R34 1.82576 -0.00679 0.00000 -0.00933 -0.00933 1.81643 R35 2.04870 -0.01189 0.00000 -0.12290 -0.12284 1.92586 R36 2.35455 -0.00653 0.00000 -0.06506 -0.06474 2.28981 R37 2.23155 -0.00361 0.00000 0.02939 0.02971 2.26126 R38 1.86170 -0.00812 0.00000 -0.01991 -0.01991 1.84179 A1 2.06779 -0.00071 0.00000 -0.02934 -0.03036 2.03743 A2 2.21876 0.00078 0.00000 -0.00519 -0.00522 2.21354 A3 2.12826 -0.00193 0.00000 -0.00113 -0.00112 2.12715 A4 1.92692 0.00114 0.00000 0.00649 0.00650 1.93343 A5 2.20251 -0.00072 0.00000 -0.00579 -0.00593 2.19658 A6 2.02637 -0.00006 0.00000 -0.00325 -0.00319 2.02318 A7 2.03012 0.00075 0.00000 0.00775 0.00782 2.03794 A8 2.03397 0.00042 0.00000 0.00662 0.00642 2.04039 A9 2.00473 -0.00170 0.00000 -0.00267 -0.00282 2.00191 A10 1.78772 0.00083 0.00000 0.01154 0.01142 1.79914 A11 2.05484 0.00119 0.00000 0.01439 0.01427 2.06910 A12 1.89991 -0.00126 0.00000 -0.02221 -0.02177 1.87814 A13 1.59950 0.00047 0.00000 -0.01856 -0.01870 1.58081 A14 1.95693 -0.00124 0.00000 -0.01207 -0.01208 1.94485 A15 1.90511 0.00048 0.00000 0.00036 0.00028 1.90539 A16 1.93380 -0.00002 0.00000 0.00544 0.00548 1.93927 A17 1.91591 -0.00015 0.00000 0.00033 0.00033 1.91624 A18 1.89862 0.00076 0.00000 0.00150 0.00149 1.90011 A19 1.85046 0.00025 0.00000 0.00542 0.00540 1.85587 A20 1.94819 -0.00055 0.00000 -0.00254 -0.00264 1.94556 A21 1.92320 -0.00003 0.00000 -0.00463 -0.00465 1.91855 A22 1.96456 -0.00015 0.00000 0.00198 0.00205 1.96661 A23 1.85909 0.00000 0.00000 0.00159 0.00166 1.86075 A24 1.88010 0.00055 0.00000 0.00085 0.00083 1.88093 A25 1.88438 0.00022 0.00000 0.00301 0.00300 1.88738 A26 2.01859 -0.00100 0.00000 0.00653 0.00671 2.02531 A27 2.21418 0.00084 0.00000 0.00842 0.00794 2.22212 A28 2.04732 0.00023 0.00000 -0.01338 -0.01329 2.03404 A29 2.21203 -0.00048 0.00000 -0.00408 -0.00409 2.20793 A30 2.20330 0.00093 0.00000 0.00824 0.00824 2.21155 A31 1.86785 -0.00045 0.00000 -0.00416 -0.00416 1.86369 A32 2.17518 -0.00102 0.00000 0.00417 0.00416 2.17934 A33 2.25184 0.00068 0.00000 -0.00417 -0.00419 2.24766 A34 1.85581 0.00036 0.00000 0.00021 0.00021 1.85603 A35 1.89027 -0.00049 0.00000 -0.00204 -0.00206 1.88822 A36 2.27007 -0.00007 0.00000 0.00044 0.00044 2.27052 A37 2.12282 0.00056 0.00000 0.00160 0.00161 2.12443 A38 1.88207 -0.00055 0.00000 -0.00051 -0.00052 1.88155 A39 2.27867 -0.00013 0.00000 -0.00103 -0.00103 2.27764 A40 2.12223 0.00068 0.00000 0.00162 0.00162 2.12386 A41 2.10654 -0.00043 0.00000 0.00689 0.00695 2.11348 A42 2.17752 -0.00032 0.00000 -0.00934 -0.00929 2.16823 A43 1.99882 0.00074 0.00000 0.00241 0.00230 2.00112 A44 2.04690 -0.00067 0.00000 -0.00211 -0.00211 2.04479 A45 2.11280 0.00074 0.00000 0.00499 0.00499 2.11779 A46 2.12348 -0.00007 0.00000 -0.00288 -0.00288 2.12060 A47 2.04721 -0.00072 0.00000 -0.00204 -0.00204 2.04517 A48 2.11228 0.00089 0.00000 0.00525 0.00525 2.11753 A49 2.12369 -0.00017 0.00000 -0.00320 -0.00320 2.12049 A50 2.11357 0.00015 0.00000 0.00061 0.00060 2.11417 A51 2.08665 -0.00011 0.00000 -0.00034 -0.00034 2.08631 A52 2.08297 -0.00005 0.00000 -0.00027 -0.00026 2.08270 A53 2.11364 0.00000 0.00000 0.00032 0.00032 2.11396 A54 2.08656 -0.00003 0.00000 -0.00009 -0.00008 2.08647 A55 2.08299 0.00003 0.00000 -0.00024 -0.00024 2.08276 A56 2.81199 0.00007 0.00000 -0.02404 -0.02450 2.78749 A57 1.90992 -0.00029 0.00000 -0.02148 -0.02180 1.88812 A58 2.00677 -0.00214 0.00000 -0.04459 -0.04472 1.96205 A59 1.75713 -0.00012 0.00000 0.01662 0.01687 1.77400 A60 1.74589 -0.00212 0.00000 -0.01460 -0.01432 1.73157 A61 1.72349 0.00053 0.00000 0.01339 0.01327 1.73676 A62 1.87520 -0.00133 0.00000 -0.01838 -0.01835 1.85685 A63 3.07860 0.00084 0.00000 -0.01933 -0.01925 3.05936 A64 2.89981 -0.00006 0.00000 0.02473 0.02501 2.92482 A65 3.33418 -0.00057 0.00000 0.02433 0.02466 3.35884 A66 3.18367 -0.00003 0.00000 0.00076 0.00054 3.18421 D1 2.32056 0.00023 0.00000 0.00213 0.00205 2.32262 D2 -0.73379 -0.00065 0.00000 -0.01937 -0.01952 -0.75331 D3 -2.25548 0.00069 0.00000 0.02119 0.02115 -2.23432 D4 -0.18108 -0.00188 0.00000 -0.03659 -0.03629 -0.21737 D5 -1.50659 0.00057 0.00000 0.02384 0.02370 -1.48289 D6 2.27059 0.00027 0.00000 -0.00831 -0.00838 2.26221 D7 0.56486 -0.00020 0.00000 0.00784 0.00806 0.57293 D8 1.47496 0.00057 0.00000 0.02584 0.02570 1.50065 D9 -1.03105 0.00027 0.00000 -0.00631 -0.00639 -1.03744 D10 -2.73678 -0.00020 0.00000 0.00984 0.01006 -2.72672 D11 -0.09829 0.00003 0.00000 0.00812 0.00811 -0.09017 D12 3.04032 -0.00021 0.00000 0.00448 0.00449 3.04481 D13 -3.09508 0.00027 0.00000 0.00678 0.00677 -3.08832 D14 0.04352 0.00003 0.00000 0.00314 0.00314 0.04666 D15 0.05107 0.00041 0.00000 0.00629 0.00630 0.05737 D16 -3.06422 -0.00004 0.00000 -0.00179 -0.00180 -3.06602 D17 3.05667 0.00043 0.00000 0.00711 0.00713 3.06380 D18 -0.05862 -0.00002 0.00000 -0.00097 -0.00098 -0.05959 D19 2.75392 -0.00122 0.00000 -0.04311 -0.04290 2.71102 D20 -0.46620 -0.00038 0.00000 -0.02273 -0.02274 -0.48894 D21 -0.14320 -0.00120 0.00000 -0.03780 -0.03765 -0.18086 D22 2.91986 -0.00037 0.00000 -0.01742 -0.01749 2.90237 D23 -3.03504 0.00030 0.00000 0.01913 0.01913 -3.01591 D24 0.08103 -0.00009 0.00000 0.01725 0.01730 0.09833 D25 -0.13837 0.00018 0.00000 0.01246 0.01247 -0.12590 D26 2.97770 -0.00020 0.00000 0.01058 0.01064 2.98834 D27 -1.96707 0.00084 0.00000 -0.01842 -0.01855 -1.98562 D28 0.15974 0.00016 0.00000 -0.02574 -0.02585 0.13389 D29 2.19117 0.00075 0.00000 -0.01581 -0.01591 2.17526 D30 0.52031 0.00007 0.00000 0.00825 0.00834 0.52865 D31 2.64712 -0.00060 0.00000 0.00093 0.00104 2.64816 D32 -1.60464 -0.00002 0.00000 0.01086 0.01098 -1.59366 D33 2.30660 0.00042 0.00000 -0.02135 -0.02143 2.28517 D34 -1.84978 -0.00025 0.00000 -0.02867 -0.02873 -1.87851 D35 0.18165 0.00033 0.00000 -0.01874 -0.01879 0.16286 D36 -0.61086 0.00099 0.00000 0.05945 0.05926 -0.55160 D37 2.61924 0.00015 0.00000 0.03675 0.03671 2.65594 D38 -3.10891 0.00099 0.00000 0.02995 0.02974 -3.07917 D39 0.12118 0.00015 0.00000 0.00726 0.00719 0.12837 D40 1.21326 0.00189 0.00000 0.06286 0.06253 1.27578 D41 -1.83984 0.00105 0.00000 0.04016 0.03998 -1.79986 D42 0.30040 -0.00141 0.00000 -0.02070 -0.02073 0.27967 D43 2.46405 -0.00109 0.00000 -0.01753 -0.01777 2.44628 D44 -1.72270 0.00010 0.00000 -0.01473 -0.01444 -1.73714 D45 -0.86368 0.00024 0.00000 -0.01265 -0.01274 -0.87642 D46 1.19827 -0.00014 0.00000 -0.01526 -0.01531 1.18296 D47 -2.98046 0.00003 0.00000 -0.01333 -0.01337 -2.99382 D48 -2.98430 0.00056 0.00000 -0.00525 -0.00530 -2.98961 D49 -0.92235 0.00018 0.00000 -0.00785 -0.00787 -0.93022 D50 1.18210 0.00035 0.00000 -0.00592 -0.00593 1.17617 D51 1.28127 -0.00009 0.00000 -0.01275 -0.01280 1.26847 D52 -2.93996 -0.00046 0.00000 -0.01536 -0.01537 -2.95533 D53 -0.83550 -0.00030 0.00000 -0.01343 -0.01343 -0.84893 D54 -2.58225 -0.00011 0.00000 0.00277 0.00276 -2.57949 D55 0.58606 0.00029 0.00000 0.00446 0.00437 0.59043 D56 1.60096 0.00025 0.00000 0.00888 0.00889 1.60986 D57 -1.51391 0.00065 0.00000 0.01056 0.01050 -1.50341 D58 -0.41714 -0.00028 0.00000 0.00420 0.00419 -0.41295 D59 2.75117 0.00013 0.00000 0.00588 0.00580 2.75697 D60 3.12852 -0.00022 0.00000 -0.00763 -0.00764 3.12088 D61 -0.02044 -0.00022 0.00000 -0.00772 -0.00773 -0.02817 D62 -0.01010 0.00002 0.00000 -0.00398 -0.00398 -0.01408 D63 3.12412 0.00001 0.00000 -0.00407 -0.00407 3.12005 D64 -3.06272 -0.00045 0.00000 -0.01049 -0.01047 -3.07320 D65 0.05661 -0.00033 0.00000 -0.00615 -0.00614 0.05047 D66 0.05101 -0.00001 0.00000 -0.00176 -0.00177 0.04925 D67 -3.11284 0.00011 0.00000 0.00258 0.00256 -3.11028 D68 -0.02545 0.00004 0.00000 0.00370 0.00370 -0.02174 D69 3.13600 -0.00005 0.00000 -0.00013 -0.00013 3.13587 D70 3.12277 0.00005 0.00000 0.00379 0.00379 3.12656 D71 0.00104 -0.00005 0.00000 -0.00005 -0.00005 0.00099 D72 -3.13340 0.00005 0.00000 0.00048 0.00048 -3.13292 D73 0.00947 0.00001 0.00000 -0.00053 -0.00053 0.00893 D74 -0.00002 0.00003 0.00000 0.00037 0.00037 0.00034 D75 -3.14034 0.00000 0.00000 -0.00064 -0.00065 -3.14099 D76 -3.11882 -0.00009 0.00000 -0.00480 -0.00480 -3.12363 D77 0.02356 -0.00010 0.00000 -0.00514 -0.00514 0.01842 D78 -0.00211 0.00003 0.00000 0.00002 0.00002 -0.00209 D79 3.14028 0.00002 0.00000 -0.00032 -0.00032 3.13995 D80 0.00018 -0.00001 0.00000 -0.00067 -0.00067 -0.00048 D81 -3.14111 -0.00001 0.00000 -0.00042 -0.00042 -3.14153 D82 3.14050 0.00002 0.00000 0.00036 0.00036 3.14085 D83 -0.00079 0.00002 0.00000 0.00060 0.00060 -0.00019 D84 0.00226 -0.00001 0.00000 -0.00032 -0.00032 0.00194 D85 -3.14114 -0.00001 0.00000 0.00006 0.00006 -3.14108 D86 -3.14013 0.00000 0.00000 0.00003 0.00003 -3.14011 D87 -0.00035 0.00001 0.00000 0.00041 0.00041 0.00005 D88 -0.00135 0.00000 0.00000 0.00066 0.00066 -0.00069 D89 -3.14113 0.00000 0.00000 0.00028 0.00028 -3.14085 D90 3.13995 0.00000 0.00000 0.00041 0.00041 3.14036 D91 0.00016 0.00000 0.00000 0.00004 0.00004 0.00020 D92 0.93431 -0.00199 0.00000 -0.04313 -0.04316 0.89115 D93 -0.97829 -0.00025 0.00000 -0.02396 -0.02392 -1.00221 D94 2.20230 -0.00058 0.00000 -0.01002 -0.00984 2.19246 D95 -2.33331 -0.00085 0.00000 0.00239 0.00247 -2.33084 D96 0.18729 0.00073 0.00000 0.01893 0.01908 0.20637 D97 1.93487 0.00046 0.00000 0.03135 0.03139 1.96626 Item Value Threshold Converged? Maximum Force 0.022325 0.000450 NO RMS Force 0.003673 0.000300 NO Maximum Displacement 0.204269 0.001800 NO RMS Displacement 0.037548 0.001200 NO Predicted change in Energy=-4.436969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.552994 0.690692 1.841909 2 8 0 -1.101368 1.751438 -1.533973 3 8 0 -0.154527 -1.965614 0.964576 4 8 0 4.855778 -1.611211 -0.120689 5 7 0 -0.250289 0.005684 -0.255139 6 7 0 3.240683 -0.238863 0.657231 7 6 0 1.164633 0.152911 -0.449040 8 6 0 1.769951 -0.543401 -1.658971 9 6 0 2.719108 -1.665373 -1.240545 10 6 0 1.913614 0.213938 0.731818 11 6 0 -1.253581 0.771317 -0.833557 12 6 0 -0.797604 -1.097723 0.436268 13 6 0 -2.547127 0.154020 -0.437408 14 6 0 -2.274423 -0.959809 0.341667 15 6 0 3.720324 -1.188863 -0.215070 16 6 0 -3.841169 0.538536 -0.726358 17 6 0 -3.283419 -1.741837 0.867242 18 6 0 -4.870659 -0.242939 -0.199576 19 6 0 -4.596645 -1.363371 0.583910 20 1 0 1.364413 1.957211 -0.690731 21 1 0 0.967495 -0.949552 -2.277455 22 1 0 2.316805 0.166537 -2.290568 23 1 0 2.152915 -2.478094 -0.771574 24 1 0 3.275732 -2.080513 -2.081181 25 1 0 3.834583 0.002813 1.438686 26 1 0 -4.047160 1.409594 -1.336183 27 1 0 -3.063624 -2.611731 1.473970 28 1 0 -5.900972 0.023797 -0.402286 29 1 0 -5.418350 -1.949654 0.977467 30 1 0 0.885700 3.532217 2.202524 31 1 0 0.822152 1.978406 1.808216 32 8 0 0.458403 2.909165 1.608258 33 1 0 0.798854 3.062318 0.455483 34 8 0 1.146152 2.950134 -0.684107 35 1 0 0.332095 2.939620 -1.219933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.423505 0.000000 3 O 3.277392 4.577743 0.000000 4 O 4.478720 6.985154 5.138732 0.000000 5 N 2.849329 2.325383 2.320106 5.357645 0.000000 6 N 2.261820 5.255101 3.821463 2.257661 3.616505 7 C 2.385053 2.977772 2.868213 4.104205 1.435715 8 C 3.718362 3.677824 3.550958 3.609551 2.520637 9 C 4.051221 5.133881 3.634623 2.412959 3.546939 10 C 1.260810 4.072817 3.013608 3.565707 2.387453 11 C 3.878334 1.214244 3.454272 6.596127 1.388292 12 C 3.271018 3.477333 1.202452 5.703911 1.412482 13 C 4.721683 2.417523 3.490407 7.617044 2.308828 14 C 4.429898 3.499278 2.427677 7.174808 2.320662 15 C 3.530043 5.799447 4.124243 1.215131 4.146603 16 C 5.976298 3.103206 4.766692 8.979151 3.660655 17 C 5.500732 4.767615 3.138393 8.199976 3.676064 18 C 6.804604 4.468300 5.154101 9.822524 4.627387 19 C 6.604528 5.138524 4.498890 9.481888 4.633479 20 H 2.837938 2.614092 4.520594 5.024760 2.570109 21 H 4.472400 3.482572 3.577999 4.495351 2.546612 22 H 4.235034 3.842949 4.609719 3.783537 3.280063 23 H 4.151072 5.390784 2.932771 2.912148 3.494460 24 H 5.102748 5.843140 4.588738 2.561312 4.485473 25 H 2.416902 6.021462 4.473532 2.465678 4.422131 26 H 6.479105 2.972149 5.642527 9.479715 4.189970 27 H 5.688104 5.651142 3.023209 8.140080 4.213731 28 H 7.812987 5.225099 6.232792 10.883944 5.652627 29 H 7.504553 6.216249 5.263863 10.338192 5.661406 30 H 2.941018 4.591407 5.730683 6.900268 4.446011 31 H 1.481037 3.862857 4.149810 5.733774 3.049458 32 O 2.484823 3.694162 4.955147 6.539111 3.522030 33 H 2.848774 3.047488 5.142782 6.215504 3.308881 34 O 3.413408 2.685236 5.345512 5.906322 3.286921 35 H 3.990382 1.888178 5.391679 6.510155 3.142926 6 7 8 9 10 6 N 0.000000 7 C 2.384808 0.000000 8 C 2.760542 1.521576 0.000000 9 C 2.430747 2.519729 1.528005 0.000000 10 C 1.404174 1.399687 2.511987 2.840924 0.000000 11 C 4.841624 2.525477 3.398755 4.678179 3.576618 12 C 4.134516 2.489624 3.360006 3.937155 3.026303 13 C 5.903502 3.711778 4.540460 5.629250 4.611821 14 C 5.570973 3.700063 4.531325 5.285506 4.366870 15 C 1.376032 2.895973 2.511061 1.510330 2.475611 16 C 7.257500 5.028287 5.790080 6.939657 5.945517 17 C 6.698279 5.010772 5.775340 6.362306 5.554507 18 C 8.156470 6.053402 6.805719 7.791758 6.863133 19 C 7.917929 6.046356 6.799736 7.545866 6.700243 20 H 3.187496 1.831344 2.712012 3.906483 2.316089 21 H 3.779530 2.144152 1.091520 2.157714 3.362228 22 H 3.115674 2.172305 1.096346 2.149486 3.049529 23 H 2.870344 2.828943 2.162677 1.095912 3.092651 24 H 3.300273 3.479771 2.192795 1.090339 3.877220 25 H 1.010840 3.273328 3.762518 3.347449 2.057756 26 H 7.733290 5.434064 6.144686 7.432829 6.421608 27 H 6.785414 5.405494 6.120192 6.457877 5.771316 28 H 9.206597 7.066939 7.793846 8.823931 7.898741 29 H 8.832226 7.056300 7.784602 8.439113 7.648475 30 H 4.706902 4.304451 5.683635 6.498543 3.772341 31 H 3.477116 2.923171 4.390811 5.115712 2.337363 32 O 4.307623 3.511150 4.931041 5.844046 3.185912 33 H 4.111086 3.068648 4.291289 5.377263 3.071208 34 O 4.044250 2.807143 3.680255 4.907823 3.174998 35 H 4.699616 3.008844 3.793629 5.186928 3.706735 11 12 13 14 15 11 C 0.000000 12 C 2.305143 0.000000 13 C 1.487027 2.321853 0.000000 14 C 2.328104 1.486259 1.386341 0.000000 15 C 5.381873 4.565547 6.413557 6.024899 0.000000 16 C 2.600249 3.645866 1.380540 2.416694 7.773127 17 C 3.650877 2.603824 2.416302 1.380532 7.108417 18 C 3.809711 4.210075 2.369165 2.747233 8.642916 19 C 4.212147 3.811179 2.747015 2.369443 8.357081 20 H 2.877610 3.908589 4.314605 4.776608 3.959084 21 H 3.159020 3.240651 4.117792 4.167725 3.448009 22 H 3.903370 4.328225 5.205016 5.410794 2.848625 23 H 4.708156 3.474172 5.397230 4.811010 2.104420 24 H 5.495832 4.888301 6.449869 6.158765 2.115437 25 H 5.625220 4.865509 6.653482 6.280928 2.041582 26 H 2.909315 4.470776 2.152757 3.401742 8.266963 27 H 4.477270 2.916143 3.401399 2.152624 7.134378 28 H 4.726841 5.292008 3.356556 3.830510 9.699223 29 H 5.294223 4.729692 3.830306 3.356831 9.247503 30 H 4.627837 5.233499 5.492336 5.798919 6.014021 31 H 3.569971 3.737435 4.441087 4.513607 4.746016 32 O 3.669297 4.359618 4.561665 4.903218 5.546033 33 H 3.335086 4.455893 4.522282 5.063150 5.201650 34 O 3.244734 4.628021 4.638903 5.295300 4.896698 35 H 2.713889 4.507701 4.081891 4.943489 5.434539 16 17 18 19 20 16 C 0.000000 17 C 2.837384 0.000000 18 C 1.395726 2.429841 0.000000 19 C 2.429979 1.395735 1.394382 0.000000 20 H 5.395554 6.141057 6.630084 6.941555 0.000000 21 H 5.267215 5.346691 6.237060 6.270431 3.335342 22 H 6.364415 6.706427 7.496636 7.641926 2.583223 23 H 6.710525 5.725515 7.392813 6.973988 4.505574 24 H 7.703586 7.199330 8.560420 8.342141 4.678643 25 H 7.993222 7.350939 8.861464 8.583864 3.802082 26 H 1.083080 3.920447 2.168154 3.417313 5.477373 27 H 3.920484 1.083117 3.417207 2.168124 6.720764 28 H 2.147735 3.403051 1.083414 2.144315 7.523770 29 H 3.403176 2.147852 2.144358 1.083427 8.003272 30 H 6.315360 6.854208 7.290923 7.526141 3.328774 31 H 5.499442 5.619729 6.432239 6.483036 2.557191 32 O 5.436602 6.015160 6.450033 6.697564 2.648098 33 H 5.412582 6.317784 6.595241 6.979586 1.689653 34 O 5.539943 6.636443 6.828799 7.293416 1.016651 35 H 4.839934 6.272502 6.183726 6.786904 1.520153 21 22 23 24 25 21 H 0.000000 22 H 1.751132 0.000000 23 H 2.451395 3.054222 0.000000 24 H 2.577897 2.452063 1.770271 0.000000 25 H 4.789248 4.029615 3.723998 4.128199 0.000000 26 H 5.621239 6.554090 7.339880 8.146202 8.473536 27 H 5.752038 7.130184 5.680898 7.287573 7.377150 28 H 7.186063 8.433139 8.441619 9.563404 9.908111 29 H 7.236970 8.659731 7.788611 9.217349 9.467927 30 H 6.337441 5.793423 6.824583 7.454201 4.662194 31 H 5.028595 4.724075 5.318518 6.133700 3.621361 32 O 5.499785 5.116299 6.128420 6.815144 4.458052 33 H 4.857210 4.269722 5.833979 6.246463 4.420736 34 O 4.216424 3.420462 5.521493 5.638647 4.518918 35 H 4.080165 3.574259 5.733066 5.882897 5.287771 26 27 28 29 30 26 H 0.000000 27 H 5.003534 0.000000 28 H 2.495840 4.303126 0.000000 29 H 4.303218 2.495916 2.455841 0.000000 30 H 6.431258 7.340030 8.071739 8.443502 0.000000 31 H 5.824173 6.023316 7.342154 7.420490 1.604321 32 O 5.587356 6.550038 7.267000 7.651290 0.961212 33 H 5.424520 6.939083 7.406487 8.002872 1.811215 34 O 5.456094 7.301633 7.635760 8.358316 2.956230 35 H 4.640298 7.043119 6.929769 7.861374 3.517224 31 32 33 34 35 31 H 0.000000 32 O 1.019122 0.000000 33 H 1.733578 1.211715 0.000000 34 O 2.694607 2.393662 1.196607 0.000000 35 H 3.214619 2.831175 1.743542 0.974633 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.536359 0.684585 1.858897 2 8 0 -1.099607 1.765081 -1.525126 3 8 0 -0.154930 -1.970355 0.946681 4 8 0 4.861064 -1.587109 -0.101888 5 7 0 -0.250257 0.011316 -0.256142 6 7 0 3.235497 -0.227930 0.677342 7 6 0 1.165339 0.165687 -0.439269 8 6 0 1.781398 -0.517526 -1.651246 9 6 0 2.732115 -1.639520 -1.236437 10 6 0 1.906208 0.219096 0.747063 11 6 0 -1.252655 0.778201 -0.834450 12 6 0 -0.797855 -1.100280 0.421794 13 6 0 -2.546392 0.152452 -0.452439 14 6 0 -2.274538 -0.967198 0.318548 15 6 0 3.724625 -1.168298 -0.200113 16 6 0 -3.839973 0.534551 -0.746615 17 6 0 -3.283953 -1.757728 0.830421 18 6 0 -4.869890 -0.255515 -0.233668 19 6 0 -4.596730 -1.381801 0.541680 20 1 0 1.359692 1.972814 -0.663631 21 1 0 0.984660 -0.921243 -2.278652 22 1 0 2.329670 0.200086 -2.272862 23 1 0 2.165986 -2.458540 -0.778476 24 1 0 3.295929 -2.045039 -2.076977 25 1 0 3.823242 0.009073 1.464858 26 1 0 -4.045295 1.410195 -1.350066 27 1 0 -3.064810 -2.632126 1.430877 28 1 0 -5.899864 0.009057 -0.440890 29 1 0 -5.418744 -1.974705 0.924529 30 1 0 0.855617 3.520214 2.240193 31 1 0 0.800747 1.969734 1.831724 32 8 0 0.434712 2.900830 1.637590 33 1 0 0.782222 3.065520 0.488518 34 8 0 1.137525 2.964795 -0.649674 35 1 0 0.327097 2.955918 -1.191002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380603 0.2111259 0.1836589 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1767.5188840768 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1767.4913302459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00874 SCF Done: E(RwB97XD) = -1064.66842170 A.U. after 12 cycles Convg = 0.9636D-08 -V/T = 2.0032 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000807548 -0.002532471 0.001729639 2 8 0.000170616 0.000588651 -0.000492593 3 8 0.000070909 -0.000118355 0.000213560 4 8 -0.000113259 0.000004237 0.000024849 5 7 -0.000104609 0.000581905 -0.000128659 6 7 -0.000152635 0.000432578 0.000261312 7 6 -0.000643076 -0.001821872 0.000066906 8 6 -0.000044608 0.000356468 -0.000352920 9 6 0.000194576 0.000087694 -0.000110323 10 6 0.000548932 0.000824700 -0.001093787 11 6 -0.000168832 -0.000514684 0.000452670 12 6 -0.000191658 -0.000090565 -0.000019159 13 6 0.000016906 -0.000040987 0.000024930 14 6 -0.000010111 -0.000058053 -0.000097124 15 6 0.000142925 -0.000506074 -0.000206175 16 6 0.000034731 0.000038861 0.000016759 17 6 0.000047715 0.000011517 0.000023450 18 6 0.000020481 0.000008993 0.000005031 19 6 0.000012490 0.000010162 -0.000007869 20 1 0.000915552 -0.000721071 -0.000335658 21 1 0.000083960 -0.000166421 0.000098684 22 1 -0.000047838 0.000083510 0.000122130 23 1 -0.000029044 0.000173770 0.000152359 24 1 -0.000111179 -0.000094195 0.000025910 25 1 0.000092240 0.000343568 -0.000191534 26 1 -0.000020103 -0.000028193 0.000028451 27 1 -0.000043686 0.000006904 -0.000041865 28 1 0.000041299 -0.000007357 0.000003562 29 1 0.000030145 0.000023085 -0.000022336 30 1 -0.000034545 0.000312215 -0.000198830 31 1 0.001672751 -0.005727606 0.001487237 32 8 -0.002793803 0.007118914 -0.001581354 33 1 -0.000268833 0.000011092 0.000406361 34 8 0.000047385 0.001167170 -0.000132891 35 1 -0.000173337 0.000241909 -0.000130724 ------------------------------------------------------------------- Cartesian Forces: Max 0.007118914 RMS 0.001073322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007885798 RMS 0.000621176 Search for a saddle point. Step number 2 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02838 0.00018 0.00078 0.00172 0.00320 Eigenvalues --- 0.00412 0.00521 0.00641 0.00727 0.00892 Eigenvalues --- 0.00965 0.01189 0.01326 0.01444 0.01618 Eigenvalues --- 0.01639 0.01772 0.01866 0.02016 0.02330 Eigenvalues --- 0.02397 0.02596 0.02723 0.02812 0.02831 Eigenvalues --- 0.02915 0.03015 0.03283 0.03884 0.03989 Eigenvalues --- 0.04004 0.04078 0.04231 0.04564 0.04855 Eigenvalues --- 0.05088 0.05138 0.06338 0.06648 0.07099 Eigenvalues --- 0.07175 0.07440 0.08021 0.08373 0.10107 Eigenvalues --- 0.10557 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13252 0.14723 0.15360 0.15888 0.17272 Eigenvalues --- 0.18706 0.19254 0.19760 0.20268 0.21639 Eigenvalues --- 0.21907 0.22165 0.23161 0.23515 0.23518 Eigenvalues --- 0.25076 0.25238 0.25821 0.26952 0.27830 Eigenvalues --- 0.29131 0.29787 0.30987 0.32291 0.32572 Eigenvalues --- 0.33127 0.33756 0.33860 0.34301 0.35808 Eigenvalues --- 0.35879 0.36153 0.36165 0.36351 0.36471 Eigenvalues --- 0.37347 0.39131 0.40618 0.45243 0.45345 Eigenvalues --- 0.46158 0.46858 0.50077 0.52874 0.57459 Eigenvalues --- 0.59059 0.74949 0.81277 0.83458 Eigenvectors required to have negative eigenvalues: R36 R37 R2 R14 R35 1 -0.57897 0.50680 -0.37449 0.36002 0.21057 R33 A58 A56 D36 R13 1 -0.13409 -0.09880 -0.06697 0.06445 -0.05924 RFO step: Lambda0=8.363629267D-05 Lambda=-7.80024289D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08553862 RMS(Int)= 0.00294355 Iteration 2 RMS(Cart)= 0.00441700 RMS(Int)= 0.00047153 Iteration 3 RMS(Cart)= 0.00001311 RMS(Int)= 0.00047143 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38259 0.00107 0.00000 0.00235 0.00178 2.38436 R2 2.79875 0.00182 0.00000 0.05634 0.05642 2.85518 R3 2.29459 0.00078 0.00000 0.00339 0.00336 2.29795 R4 2.27230 0.00022 0.00000 -0.00116 -0.00117 2.27113 R5 2.29626 -0.00011 0.00000 0.00051 0.00051 2.29678 R6 2.71311 0.00005 0.00000 -0.00613 -0.00607 2.70704 R7 2.62349 -0.00005 0.00000 -0.00212 -0.00210 2.62139 R8 2.66920 0.00026 0.00000 0.00342 0.00344 2.67264 R9 2.65350 -0.00011 0.00000 0.00622 0.00605 2.65956 R10 2.60032 0.00037 0.00000 -0.00191 -0.00204 2.59828 R11 1.91021 -0.00001 0.00000 -0.00049 -0.00049 1.90972 R12 2.87536 -0.00004 0.00000 -0.00208 -0.00196 2.87340 R13 2.64503 0.00054 0.00000 -0.00903 -0.00966 2.63536 R14 3.46074 0.00100 0.00000 0.04698 0.04690 3.50764 R15 2.88751 -0.00004 0.00000 -0.00025 -0.00009 2.88742 R16 2.06267 -0.00005 0.00000 -0.00023 -0.00023 2.06245 R17 2.07179 -0.00004 0.00000 -0.00015 -0.00015 2.07164 R18 2.85411 -0.00011 0.00000 0.00101 0.00106 2.85517 R19 2.07097 -0.00005 0.00000 0.00043 0.00043 2.07140 R20 2.06044 -0.00004 0.00000 -0.00059 -0.00059 2.05985 R21 2.81007 -0.00007 0.00000 -0.00173 -0.00174 2.80834 R22 2.80862 -0.00002 0.00000 0.00022 0.00022 2.80884 R23 2.61981 0.00002 0.00000 0.00030 0.00028 2.62009 R24 2.60884 -0.00006 0.00000 -0.00021 -0.00021 2.60863 R25 2.60883 -0.00005 0.00000 -0.00037 -0.00037 2.60846 R26 2.63754 -0.00008 0.00000 -0.00020 -0.00020 2.63734 R27 2.04672 -0.00004 0.00000 -0.00021 -0.00021 2.04652 R28 2.63756 -0.00004 0.00000 0.00005 0.00005 2.63761 R29 2.04679 -0.00004 0.00000 -0.00019 -0.00019 2.04661 R30 2.63500 -0.00005 0.00000 -0.00035 -0.00035 2.63465 R31 2.04736 -0.00004 0.00000 -0.00020 -0.00020 2.04716 R32 2.04738 -0.00004 0.00000 -0.00018 -0.00018 2.04720 R33 1.92119 0.00170 0.00000 0.00163 0.00161 1.92280 R34 1.81643 0.00006 0.00000 -0.00044 -0.00044 1.81599 R35 1.92586 0.00789 0.00000 0.01885 0.01903 1.94489 R36 2.28981 -0.00015 0.00000 0.10556 0.10612 2.39593 R37 2.26126 0.00036 0.00000 -0.08534 -0.08477 2.17649 R38 1.84179 0.00022 0.00000 0.00654 0.00654 1.84833 A1 2.03743 -0.00096 0.00000 -0.03443 -0.03821 1.99923 A2 2.21354 -0.00029 0.00000 -0.00307 -0.00299 2.21055 A3 2.12715 0.00025 0.00000 0.00258 0.00255 2.12969 A4 1.93343 0.00004 0.00000 0.00040 0.00036 1.93378 A5 2.19658 -0.00005 0.00000 -0.00421 -0.00448 2.19209 A6 2.02318 -0.00001 0.00000 0.00037 0.00047 2.02365 A7 2.03794 0.00006 0.00000 0.00395 0.00413 2.04207 A8 2.04039 0.00010 0.00000 0.01086 0.00994 2.05034 A9 2.00191 0.00006 0.00000 0.01541 0.01486 2.01677 A10 1.79914 0.00004 0.00000 0.00328 0.00343 1.80257 A11 2.06910 -0.00006 0.00000 0.01002 0.00953 2.07863 A12 1.87814 -0.00039 0.00000 -0.02230 -0.02116 1.85698 A13 1.58081 0.00020 0.00000 -0.04083 -0.04187 1.53894 A14 1.94485 0.00003 0.00000 -0.01039 -0.01041 1.93443 A15 1.90539 -0.00004 0.00000 0.00011 -0.00007 1.90532 A16 1.93927 0.00000 0.00000 0.00646 0.00659 1.94586 A17 1.91624 -0.00006 0.00000 -0.00394 -0.00390 1.91234 A18 1.90011 0.00000 0.00000 0.00481 0.00477 1.90488 A19 1.85587 0.00007 0.00000 0.00351 0.00350 1.85937 A20 1.94556 0.00005 0.00000 0.00083 0.00071 1.94627 A21 1.91855 -0.00005 0.00000 -0.00750 -0.00754 1.91102 A22 1.96661 0.00000 0.00000 0.00332 0.00340 1.97001 A23 1.86075 -0.00001 0.00000 -0.00188 -0.00174 1.85901 A24 1.88093 -0.00002 0.00000 0.00414 0.00405 1.88498 A25 1.88738 0.00004 0.00000 0.00100 0.00099 1.88837 A26 2.02531 -0.00037 0.00000 0.00189 0.00263 2.02794 A27 2.22212 0.00045 0.00000 0.00609 0.00487 2.22699 A28 2.03404 -0.00007 0.00000 -0.00751 -0.00709 2.02694 A29 2.20793 -0.00007 0.00000 -0.00130 -0.00127 2.20666 A30 2.21155 0.00009 0.00000 0.00063 0.00059 2.21214 A31 1.86369 -0.00002 0.00000 0.00066 0.00067 1.86436 A32 2.17934 0.00011 0.00000 0.00054 0.00054 2.17988 A33 2.24766 -0.00001 0.00000 0.00148 0.00145 2.24911 A34 1.85603 -0.00011 0.00000 -0.00201 -0.00198 1.85404 A35 1.88822 0.00006 0.00000 0.00004 0.00004 1.88825 A36 2.27052 -0.00008 0.00000 -0.00043 -0.00044 2.27008 A37 2.12443 0.00002 0.00000 0.00038 0.00039 2.12481 A38 1.88155 0.00003 0.00000 0.00070 0.00069 1.88224 A39 2.27764 -0.00001 0.00000 -0.00029 -0.00030 2.27734 A40 2.12386 -0.00002 0.00000 -0.00034 -0.00034 2.12352 A41 2.11348 -0.00001 0.00000 0.00383 0.00389 2.11737 A42 2.16823 0.00000 0.00000 0.00031 0.00037 2.16860 A43 2.00112 0.00000 0.00000 -0.00416 -0.00429 1.99684 A44 2.04479 -0.00001 0.00000 -0.00025 -0.00025 2.04454 A45 2.11779 0.00004 0.00000 0.00065 0.00065 2.11844 A46 2.12060 -0.00002 0.00000 -0.00041 -0.00041 2.12020 A47 2.04517 -0.00002 0.00000 -0.00003 -0.00003 2.04514 A48 2.11753 0.00005 0.00000 0.00053 0.00053 2.11805 A49 2.12049 -0.00003 0.00000 -0.00050 -0.00050 2.11999 A50 2.11417 0.00001 0.00000 0.00000 0.00000 2.11417 A51 2.08631 -0.00001 0.00000 -0.00004 -0.00004 2.08627 A52 2.08270 0.00000 0.00000 0.00003 0.00003 2.08274 A53 2.11396 0.00002 0.00000 0.00023 0.00022 2.11418 A54 2.08647 -0.00001 0.00000 -0.00016 -0.00016 2.08631 A55 2.08276 -0.00002 0.00000 -0.00006 -0.00006 2.08270 A56 2.78749 0.00013 0.00000 -0.05264 -0.05414 2.73335 A57 1.88812 0.00023 0.00000 -0.00658 -0.00651 1.88160 A58 1.96205 -0.00012 0.00000 0.00601 0.00678 1.96883 A59 1.77400 -0.00041 0.00000 -0.00196 -0.00241 1.77160 A60 1.73157 0.00072 0.00000 -0.00200 -0.00364 1.72793 A61 1.73676 -0.00008 0.00000 -0.00175 -0.00167 1.73509 A62 1.85685 -0.00020 0.00000 -0.03251 -0.03257 1.82429 A63 3.05936 -0.00036 0.00000 -0.01965 -0.02131 3.03805 A64 2.92482 0.00021 0.00000 -0.00063 -0.00234 2.92248 A65 3.35884 0.00066 0.00000 0.02799 0.02856 3.38740 A66 3.18421 -0.00002 0.00000 -0.01240 -0.01299 3.17122 D1 2.32262 0.00019 0.00000 0.04159 0.04168 2.36430 D2 -0.75331 -0.00004 0.00000 0.03293 0.03358 -0.71973 D3 -2.23432 0.00025 0.00000 -0.12053 -0.11981 -2.35413 D4 -0.21737 -0.00009 0.00000 -0.12175 -0.12015 -0.33752 D5 -1.48289 0.00020 0.00000 0.03644 0.03627 -1.44661 D6 2.26221 0.00005 0.00000 -0.02357 -0.02421 2.23799 D7 0.57293 -0.00021 0.00000 0.01683 0.01764 0.59056 D8 1.50065 0.00021 0.00000 0.03572 0.03555 1.53620 D9 -1.03744 0.00007 0.00000 -0.02429 -0.02494 -1.06237 D10 -2.72672 -0.00020 0.00000 0.01611 0.01692 -2.70980 D11 -0.09017 0.00004 0.00000 0.00639 0.00639 -0.08379 D12 3.04481 0.00004 0.00000 0.00512 0.00512 3.04993 D13 -3.08832 0.00001 0.00000 0.00683 0.00683 -3.08149 D14 0.04666 0.00001 0.00000 0.00557 0.00557 0.05223 D15 0.05737 0.00007 0.00000 -0.00233 -0.00233 0.05504 D16 -3.06602 0.00003 0.00000 -0.00284 -0.00284 -3.06887 D17 3.06380 0.00005 0.00000 -0.00328 -0.00328 3.06053 D18 -0.05959 0.00001 0.00000 -0.00379 -0.00378 -0.06338 D19 2.71102 -0.00036 0.00000 -0.03451 -0.03393 2.67709 D20 -0.48894 -0.00015 0.00000 -0.02632 -0.02637 -0.51530 D21 -0.18086 -0.00035 0.00000 -0.03566 -0.03517 -0.21603 D22 2.90237 -0.00013 0.00000 -0.02747 -0.02761 2.87476 D23 -3.01591 0.00013 0.00000 0.00515 0.00514 -3.01077 D24 0.09833 0.00013 0.00000 0.00400 0.00416 0.10249 D25 -0.12590 0.00010 0.00000 0.00585 0.00592 -0.11999 D26 2.98834 0.00011 0.00000 0.00469 0.00493 2.99327 D27 -1.98562 -0.00018 0.00000 -0.07832 -0.07837 -2.06399 D28 0.13389 -0.00025 0.00000 -0.08992 -0.08995 0.04394 D29 2.17526 -0.00019 0.00000 -0.08177 -0.08180 2.09346 D30 0.52865 0.00002 0.00000 -0.01402 -0.01379 0.51486 D31 2.64816 -0.00005 0.00000 -0.02561 -0.02537 2.62280 D32 -1.59366 0.00000 0.00000 -0.01747 -0.01722 -1.61088 D33 2.28517 0.00000 0.00000 -0.07305 -0.07342 2.21175 D34 -1.87851 -0.00007 0.00000 -0.08464 -0.08499 -1.96350 D35 0.16286 -0.00002 0.00000 -0.07650 -0.07685 0.08601 D36 -0.55160 0.00051 0.00000 0.09922 0.09886 -0.45274 D37 2.65594 0.00030 0.00000 0.09021 0.09045 2.74639 D38 -3.07917 0.00031 0.00000 0.03781 0.03714 -3.04203 D39 0.12837 0.00009 0.00000 0.02880 0.02873 0.15710 D40 1.27578 0.00066 0.00000 0.08536 0.08412 1.35991 D41 -1.79986 0.00044 0.00000 0.07635 0.07571 -1.72415 D42 0.27967 -0.00020 0.00000 -0.06198 -0.06188 0.21779 D43 2.44628 -0.00026 0.00000 -0.05866 -0.05897 2.38732 D44 -1.73714 -0.00033 0.00000 -0.06761 -0.06689 -1.80404 D45 -0.87642 -0.00011 0.00000 -0.00860 -0.00881 -0.88523 D46 1.18296 -0.00012 0.00000 -0.01520 -0.01531 1.16766 D47 -2.99382 -0.00012 0.00000 -0.01696 -0.01706 -3.01088 D48 -2.98961 -0.00005 0.00000 0.00074 0.00060 -2.98901 D49 -0.93022 -0.00006 0.00000 -0.00586 -0.00590 -0.93612 D50 1.17617 -0.00006 0.00000 -0.00762 -0.00765 1.16852 D51 1.26847 -0.00009 0.00000 -0.00400 -0.00414 1.26434 D52 -2.95533 -0.00011 0.00000 -0.01060 -0.01063 -2.96596 D53 -0.84893 -0.00010 0.00000 -0.01236 -0.01238 -0.86131 D54 -2.57949 0.00002 0.00000 0.01485 0.01487 -2.56462 D55 0.59043 0.00002 0.00000 0.01599 0.01583 0.60626 D56 1.60986 0.00007 0.00000 0.02468 0.02471 1.63456 D57 -1.50341 0.00007 0.00000 0.02581 0.02566 -1.47775 D58 -0.41295 0.00004 0.00000 0.02245 0.02246 -0.39049 D59 2.75697 0.00004 0.00000 0.02358 0.02341 2.78038 D60 3.12088 -0.00003 0.00000 -0.00650 -0.00651 3.11438 D61 -0.02817 -0.00004 0.00000 -0.00840 -0.00840 -0.03657 D62 -0.01408 -0.00002 0.00000 -0.00523 -0.00523 -0.01931 D63 3.12005 -0.00003 0.00000 -0.00712 -0.00712 3.11294 D64 -3.07320 -0.00007 0.00000 -0.00017 -0.00017 -3.07337 D65 0.05047 -0.00004 0.00000 0.00394 0.00394 0.05441 D66 0.04925 -0.00003 0.00000 0.00035 0.00035 0.04960 D67 -3.11028 0.00000 0.00000 0.00447 0.00447 -3.10581 D68 -0.02174 0.00003 0.00000 0.00286 0.00286 -0.01889 D69 3.13587 0.00000 0.00000 -0.00082 -0.00082 3.13505 D70 3.12656 0.00003 0.00000 0.00456 0.00456 3.13112 D71 0.00099 0.00001 0.00000 0.00089 0.00089 0.00187 D72 -3.13292 0.00001 0.00000 0.00170 0.00170 -3.13121 D73 0.00893 0.00000 0.00000 0.00106 0.00106 0.01000 D74 0.00034 0.00000 0.00000 -0.00041 -0.00041 -0.00007 D75 -3.14099 -0.00001 0.00000 -0.00105 -0.00105 3.14114 D76 -3.12363 -0.00004 0.00000 -0.00506 -0.00506 -3.12869 D77 0.01842 -0.00004 0.00000 -0.00525 -0.00525 0.01318 D78 -0.00209 0.00000 0.00000 -0.00045 -0.00045 -0.00254 D79 3.13995 0.00000 0.00000 -0.00063 -0.00063 3.13932 D80 -0.00048 0.00000 0.00000 -0.00046 -0.00046 -0.00094 D81 -3.14153 0.00000 0.00000 -0.00040 -0.00040 3.14126 D82 3.14085 0.00000 0.00000 0.00019 0.00019 3.14104 D83 -0.00019 0.00000 0.00000 0.00024 0.00024 0.00005 D84 0.00194 0.00000 0.00000 -0.00042 -0.00042 0.00152 D85 -3.14108 0.00000 0.00000 0.00009 0.00009 -3.14099 D86 -3.14011 0.00000 0.00000 -0.00023 -0.00023 -3.14034 D87 0.00005 0.00000 0.00000 0.00028 0.00028 0.00033 D88 -0.00069 0.00001 0.00000 0.00089 0.00089 0.00020 D89 -3.14085 0.00000 0.00000 0.00038 0.00038 -3.14048 D90 3.14036 0.00001 0.00000 0.00083 0.00083 3.14119 D91 0.00020 0.00000 0.00000 0.00032 0.00032 0.00052 D92 0.89115 -0.00028 0.00000 -0.03079 -0.03119 0.85997 D93 -1.00221 -0.00023 0.00000 0.00385 0.00379 -0.99842 D94 2.19246 0.00006 0.00000 0.06396 0.06409 2.25655 D95 -2.33084 0.00022 0.00000 0.05631 0.05626 -2.27457 D96 0.20637 0.00007 0.00000 0.06305 0.06317 0.26954 D97 1.96626 0.00024 0.00000 0.05540 0.05534 2.02161 Item Value Threshold Converged? Maximum Force 0.007886 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.597117 0.001800 NO RMS Displacement 0.086358 0.001200 NO Predicted change in Energy=-4.168577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.569239 0.617734 1.856718 2 8 0 -1.047710 1.723644 -1.547011 3 8 0 -0.186645 -1.987090 0.993727 4 8 0 4.952627 -1.474395 -0.205062 5 7 0 -0.238333 -0.023101 -0.243051 6 7 0 3.289376 -0.184845 0.616842 7 6 0 1.176012 0.096708 -0.436282 8 6 0 1.776259 -0.576013 -1.660693 9 6 0 2.784488 -1.648854 -1.251873 10 6 0 1.936779 0.187465 0.728980 11 6 0 -1.223524 0.756200 -0.831576 12 6 0 -0.810018 -1.110278 0.457996 13 6 0 -2.530173 0.174360 -0.428276 14 6 0 -2.283252 -0.938905 0.360413 15 6 0 3.793710 -1.112865 -0.263451 16 6 0 -3.814679 0.589120 -0.717408 17 6 0 -3.310216 -1.690553 0.894926 18 6 0 -4.861996 -0.161352 -0.181053 19 6 0 -4.614179 -1.281566 0.611093 20 1 0 1.421581 1.921907 -0.667997 21 1 0 0.976527 -1.030722 -2.247910 22 1 0 2.270376 0.150469 -2.316336 23 1 0 2.261041 -2.469885 -0.748453 24 1 0 3.330362 -2.062422 -2.099892 25 1 0 3.891225 0.101431 1.376510 26 1 0 -4.000749 1.459890 -1.333818 27 1 0 -3.111525 -2.560494 1.508647 28 1 0 -5.885705 0.129765 -0.383127 29 1 0 -5.449280 -1.843503 1.011648 30 1 0 0.569719 3.403536 2.216159 31 1 0 0.702312 1.854075 1.804755 32 8 0 0.269932 2.758143 1.570345 33 1 0 0.737789 2.969184 0.411004 34 8 0 1.168303 2.907300 -0.655463 35 1 0 0.381795 2.877710 -1.236150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.433603 0.000000 3 O 3.257758 4.578900 0.000000 4 O 4.480542 6.930536 5.302082 0.000000 5 N 2.843768 2.325193 2.321539 5.390154 0.000000 6 N 2.267222 5.209117 3.933554 2.259396 3.634598 7 C 2.384102 2.970788 2.871232 4.096907 1.432503 8 C 3.720224 3.643644 3.590275 3.607668 2.524678 9 C 4.034550 5.113373 3.739620 2.413934 3.577462 10 C 1.261749 4.055509 3.050853 3.567850 2.391713 11 C 3.878869 1.216020 3.454343 6.596432 1.387182 12 C 3.256273 3.479607 1.201832 5.812083 1.414301 13 C 4.714123 2.418583 3.490856 7.665540 2.307776 14 C 4.416304 3.500571 2.428073 7.277668 2.320466 15 C 3.526806 5.756097 4.264738 1.215402 4.176765 16 C 5.967706 3.103466 4.767333 9.021433 3.659246 17 C 5.482911 4.768515 3.139171 8.338542 3.675848 18 C 6.791191 4.468538 5.154836 9.902095 4.626146 19 C 6.587381 5.138911 4.499692 9.603493 4.632638 20 H 2.845497 2.628568 4.541802 4.921124 2.592093 21 H 4.462812 3.489316 3.574328 4.492154 2.551596 22 H 4.257266 3.751857 4.643558 3.780494 3.259180 23 H 4.098646 5.401038 3.042934 2.920772 3.533985 24 H 5.093089 5.814420 4.684602 2.562792 4.510240 25 H 2.426683 5.964196 4.597551 2.472079 4.437537 26 H 6.474065 2.972450 5.643273 9.489314 4.188653 27 H 5.668495 5.652452 3.024707 8.315465 4.214504 28 H 7.799436 5.225062 6.233464 10.957850 5.651177 29 H 7.485415 6.216518 5.264624 10.479327 5.660575 30 H 2.981431 4.427140 5.579002 6.990451 4.294473 31 H 1.510895 3.783375 4.025240 5.760492 2.932936 32 O 2.520230 3.538966 4.801894 6.556988 3.358877 33 H 2.882832 2.928003 5.075312 6.155469 3.214712 34 O 3.422560 2.665823 5.339547 5.807170 3.276577 35 H 4.010405 1.863327 5.381612 6.395035 3.128179 6 7 8 9 10 6 N 0.000000 7 C 2.377950 0.000000 8 C 2.762191 1.520537 0.000000 9 C 2.427000 2.509855 1.527955 0.000000 10 C 1.407376 1.394574 2.513802 2.830981 0.000000 11 C 4.832158 2.519715 3.385398 4.693090 3.570197 12 C 4.205555 2.490154 3.385722 4.016739 3.049994 13 C 5.923550 3.707007 4.541724 5.678735 4.614441 14 C 5.629257 3.697800 4.549306 5.365210 4.383287 15 C 1.374951 2.888820 2.512092 1.510891 2.474666 16 C 7.269583 5.022798 5.788428 6.988790 5.944125 17 C 6.774888 5.009258 5.800484 6.461881 5.575432 18 C 8.190364 6.048908 6.813788 7.863081 6.868273 19 C 7.979287 6.043422 6.818835 7.638443 6.714685 20 H 3.094814 1.856164 2.711244 3.866362 2.285883 21 H 3.777775 2.143103 1.091401 2.154738 3.356774 22 H 3.123193 2.176035 1.096265 2.152895 3.063757 23 H 2.853578 2.803950 2.157301 1.096139 3.057688 24 H 3.302669 3.474286 2.194891 1.090024 3.873833 25 H 1.010581 3.264754 3.762528 3.346157 2.060718 26 H 7.723740 5.427955 6.133969 7.463943 6.413146 27 H 6.885532 5.406149 6.154129 6.573775 5.800390 28 H 9.234772 7.061994 7.799742 8.893281 7.901351 29 H 8.903433 7.053752 7.807454 8.541449 7.665415 30 H 4.778162 4.282306 5.685290 6.516064 3.797851 31 H 3.501605 2.887036 4.366694 5.094011 2.336406 32 O 4.322891 3.454094 4.881109 5.805991 3.177210 33 H 4.062126 3.026723 4.235418 5.317933 3.045759 34 O 3.959681 2.819135 3.676080 4.870965 3.147180 35 H 4.611599 3.000756 3.748729 5.124740 3.676565 11 12 13 14 15 11 C 0.000000 12 C 2.306019 0.000000 13 C 1.486109 2.322650 0.000000 14 C 2.327497 1.486374 1.386492 0.000000 15 C 5.384126 4.659915 6.455665 6.111377 0.000000 16 C 2.599045 3.646575 1.380427 2.416987 7.809636 17 C 3.649890 2.603578 2.416036 1.380339 7.220895 18 C 3.808354 4.210388 2.368802 2.747307 8.708238 19 C 4.210740 3.811092 2.746469 2.369279 8.454933 20 H 2.895205 3.929636 4.327556 4.792458 3.873047 21 H 3.168488 3.243455 4.130403 4.175875 3.446933 22 H 3.844315 4.333040 5.158547 5.393259 2.851473 23 H 4.749392 3.568677 5.481813 4.921796 2.103759 24 H 5.503738 4.959044 6.491791 6.231216 2.118694 25 H 5.609370 4.941012 6.670602 6.343416 2.042914 26 H 2.908678 4.471815 2.152949 3.402122 8.277581 27 H 4.476790 2.916149 3.401333 2.152679 7.274491 28 H 4.725405 5.292238 3.356132 3.830480 9.759586 29 H 5.292725 4.729365 3.829665 3.356507 9.359090 30 H 4.417329 5.036797 5.199033 5.517248 6.077867 31 H 3.444476 3.590027 4.272801 4.335949 4.757831 32 O 3.465171 4.167528 4.302442 4.653047 5.546578 33 H 3.207500 4.363477 4.381211 4.939880 5.143604 34 O 3.221658 4.614594 4.604269 5.266737 4.817485 35 H 2.691009 4.493839 4.054666 4.921182 5.339662 16 17 18 19 20 16 C 0.000000 17 C 2.837431 0.000000 18 C 1.395621 2.429857 0.000000 19 C 2.429729 1.395762 1.394198 0.000000 20 H 5.403441 6.154876 6.637802 6.951885 0.000000 21 H 5.284125 5.356208 6.254283 6.284331 3.378197 22 H 6.306891 6.696609 7.451671 7.616933 2.564267 23 H 6.802415 5.860628 7.509256 7.108384 4.472024 24 H 7.745550 7.294141 8.626166 8.430594 4.644205 25 H 8.000206 7.436659 8.894602 8.651038 3.686907 26 H 1.082970 3.920387 2.167727 3.416805 5.482558 27 H 3.920435 1.083018 3.416887 2.167771 6.736374 28 H 2.147533 3.402957 1.083311 2.144086 7.529232 29 H 3.402824 2.147699 2.144078 1.083333 8.013004 30 H 5.979105 6.538295 6.925213 7.169325 3.352499 31 H 5.325845 5.430705 6.242348 6.286665 2.576131 32 O 5.159701 5.750178 6.158533 6.410457 2.652501 33 H 5.259561 6.191420 6.442700 6.837579 1.651849 34 O 5.496171 6.603112 6.782787 7.251749 1.017500 35 H 4.808027 6.248316 6.151948 6.758079 1.522338 21 22 23 24 25 21 H 0.000000 22 H 1.753266 0.000000 23 H 2.443263 3.053621 0.000000 24 H 2.574267 2.463190 1.770836 0.000000 25 H 4.786822 4.033197 3.712766 4.133062 0.000000 26 H 5.640212 6.481275 7.415915 8.169378 8.454263 27 H 5.758827 7.137553 5.828136 7.400509 7.492784 28 H 7.205163 8.382086 8.559270 9.627505 9.934057 29 H 7.250953 8.639704 7.933433 9.317280 9.547823 30 H 6.305240 5.832511 6.793126 7.491738 4.758289 31 H 4.982103 4.726996 5.257864 6.123060 3.663922 32 O 5.425297 5.089993 6.055874 6.787836 4.495493 33 H 4.808958 4.210981 5.766117 6.192180 4.370397 34 O 4.252139 3.401938 5.487881 5.608833 4.406373 35 H 4.080834 3.488750 5.689128 5.817645 5.181681 26 27 28 29 30 26 H 0.000000 27 H 5.003380 0.000000 28 H 2.495216 4.302601 0.000000 29 H 4.302541 2.495232 2.455535 0.000000 30 H 6.104857 7.044273 7.690667 8.075308 0.000000 31 H 5.667875 5.841357 7.152764 7.221023 1.608621 32 O 5.325255 6.302852 6.972538 7.361838 0.960979 33 H 5.270306 6.826374 7.250077 7.861460 1.864268 34 O 5.410569 7.273036 7.586032 8.315154 2.975023 35 H 4.607216 7.022196 6.896404 7.832233 3.497177 31 32 33 34 35 31 H 0.000000 32 O 1.029193 0.000000 33 H 1.785292 1.267873 0.000000 34 O 2.716450 2.404899 1.151747 0.000000 35 H 3.224540 2.811267 1.687666 0.978094 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.512636 0.595080 1.905844 2 8 0 -1.048060 1.750622 -1.524082 3 8 0 -0.188779 -2.010534 0.942022 4 8 0 4.966717 -1.399808 -0.134990 5 7 0 -0.241891 -0.017177 -0.246781 6 7 0 3.269088 -0.153386 0.683154 7 6 0 1.174373 0.126211 -0.407094 8 6 0 1.809167 -0.507728 -1.634771 9 6 0 2.823412 -1.576927 -1.231327 10 6 0 1.909437 0.197991 0.775852 11 6 0 -1.225316 0.763387 -0.836585 12 6 0 -0.812942 -1.129003 0.415027 13 6 0 -2.531898 0.154346 -0.475429 14 6 0 -2.286057 -0.974857 0.290615 15 6 0 3.804378 -1.052378 -0.208905 16 6 0 -3.815728 0.559069 -0.781304 17 6 0 -3.313422 -1.753190 0.784634 18 6 0 -4.863493 -0.218405 -0.285844 19 6 0 -4.616733 -1.354629 0.483502 20 1 0 1.399459 1.959724 -0.588508 21 1 0 1.028168 -0.958248 -2.249773 22 1 0 2.306714 0.241384 -2.261728 23 1 0 2.301014 -2.417144 -0.759463 24 1 0 3.392450 -1.961925 -2.077569 25 1 0 3.851011 0.121836 1.462186 26 1 0 -4.000965 1.442387 -1.379852 27 1 0 -3.115523 -2.635444 1.380781 28 1 0 -5.886707 0.064021 -0.502249 29 1 0 -5.452131 -1.937435 0.852362 30 1 0 0.467465 3.357515 2.312667 31 1 0 0.629975 1.820695 1.866082 32 8 0 0.190107 2.724497 1.644954 33 1 0 0.678991 2.970585 0.501304 34 8 0 1.132383 2.941043 -0.557037 35 1 0 0.358594 2.915485 -1.154753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5598329 0.2084375 0.1840569 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1770.2964532791 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1770.2686403446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00869 SCF Done: E(RwB97XD) = -1064.66849321 A.U. after 13 cycles Convg = 0.3701D-08 -V/T = 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000247983 0.000925446 0.000201769 2 8 -0.000192346 -0.000423059 0.000359632 3 8 0.000025832 -0.000101205 -0.000035951 4 8 0.000004942 0.000100152 -0.000002166 5 7 -0.000286556 -0.000780195 0.000230568 6 7 -0.000062504 -0.000264665 0.000373803 7 6 -0.000104456 0.000824562 -0.001597918 8 6 0.000102982 -0.000079277 0.000210028 9 6 0.000003211 -0.000024114 0.000071953 10 6 0.000085670 -0.000570407 0.000806290 11 6 0.000019802 0.000437213 -0.000428017 12 6 -0.000123826 0.000254066 -0.000081942 13 6 0.000090342 -0.000002200 -0.000043453 14 6 0.000034389 0.000034452 0.000062623 15 6 0.000090556 -0.000140666 -0.000150072 16 6 -0.000019454 -0.000012320 -0.000011456 17 6 -0.000053789 -0.000022951 -0.000009106 18 6 -0.000020236 0.000001721 -0.000020709 19 6 -0.000013654 -0.000033073 0.000014462 20 1 -0.000108253 -0.000167306 0.000128576 21 1 -0.000043152 0.000048949 -0.000056228 22 1 -0.000047508 -0.000006879 -0.000137196 23 1 0.000128779 -0.000102020 -0.000108334 24 1 0.000050221 0.000093699 -0.000047115 25 1 0.000019681 -0.000177119 0.000126939 26 1 0.000028291 0.000011224 -0.000024789 27 1 0.000021707 -0.000010076 0.000022293 28 1 -0.000024945 0.000003903 -0.000007410 29 1 -0.000019442 -0.000013150 -0.000001159 30 1 -0.000095241 0.000055650 -0.000148238 31 1 -0.001294252 0.002969783 -0.000927663 32 8 0.001918142 -0.002818618 0.000533252 33 1 0.000159055 0.000178054 0.000815619 34 8 -0.000866041 -0.000184307 -0.000113668 35 1 0.000344068 -0.000005266 -0.000005217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969783 RMS 0.000554087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003175913 RMS 0.000300705 Search for a saddle point. Step number 3 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02871 0.00029 0.00085 0.00169 0.00323 Eigenvalues --- 0.00462 0.00577 0.00648 0.00749 0.00897 Eigenvalues --- 0.00965 0.01246 0.01326 0.01443 0.01620 Eigenvalues --- 0.01641 0.01772 0.01894 0.02016 0.02330 Eigenvalues --- 0.02459 0.02596 0.02760 0.02819 0.02832 Eigenvalues --- 0.02916 0.03016 0.03305 0.03884 0.03988 Eigenvalues --- 0.04005 0.04075 0.04237 0.04565 0.04849 Eigenvalues --- 0.05087 0.05137 0.06336 0.06648 0.07116 Eigenvalues --- 0.07171 0.07439 0.08020 0.08373 0.10107 Eigenvalues --- 0.10556 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13224 0.14714 0.15355 0.15882 0.17252 Eigenvalues --- 0.18706 0.19254 0.19755 0.20264 0.21637 Eigenvalues --- 0.21907 0.22157 0.23161 0.23504 0.23605 Eigenvalues --- 0.25076 0.25237 0.25825 0.26967 0.27827 Eigenvalues --- 0.29127 0.29929 0.30987 0.32290 0.32571 Eigenvalues --- 0.33127 0.33758 0.33863 0.34301 0.35808 Eigenvalues --- 0.35879 0.36151 0.36165 0.36347 0.36468 Eigenvalues --- 0.37344 0.39131 0.40618 0.45246 0.45345 Eigenvalues --- 0.46158 0.46858 0.50077 0.52875 0.57429 Eigenvalues --- 0.59028 0.74955 0.81277 0.83458 Eigenvectors required to have negative eigenvalues: R36 R37 R2 R14 R35 1 -0.58280 0.51090 -0.38075 0.35186 0.21299 R33 A58 A56 R13 D36 1 -0.13259 -0.10137 -0.06167 -0.05746 0.05598 RFO step: Lambda0=9.979464657D-06 Lambda=-3.40294193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06177985 RMS(Int)= 0.00183686 Iteration 2 RMS(Cart)= 0.00288743 RMS(Int)= 0.00030050 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00030049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38436 0.00037 0.00000 0.00156 0.00118 2.38554 R2 2.85518 0.00013 0.00000 0.00373 0.00367 2.85884 R3 2.29795 -0.00057 0.00000 -0.00079 -0.00081 2.29713 R4 2.27113 0.00007 0.00000 0.00054 0.00054 2.27167 R5 2.29678 -0.00003 0.00000 0.00013 0.00013 2.29691 R6 2.70704 0.00059 0.00000 0.00169 0.00172 2.70876 R7 2.62139 0.00018 0.00000 0.00034 0.00035 2.62174 R8 2.67264 -0.00006 0.00000 -0.00092 -0.00091 2.67173 R9 2.65956 0.00013 0.00000 -0.00006 -0.00013 2.65943 R10 2.59828 0.00020 0.00000 -0.00006 -0.00005 2.59823 R11 1.90972 0.00006 0.00000 0.00012 0.00012 1.90984 R12 2.87340 0.00007 0.00000 0.00066 0.00063 2.87403 R13 2.63536 0.00120 0.00000 0.00437 0.00400 2.63936 R14 3.50764 -0.00028 0.00000 0.00071 0.00070 3.50834 R15 2.88742 0.00022 0.00000 0.00011 0.00020 2.88761 R16 2.06245 0.00004 0.00000 0.00025 0.00025 2.06270 R17 2.07164 0.00006 0.00000 0.00026 0.00026 2.07190 R18 2.85517 0.00008 0.00000 -0.00077 -0.00067 2.85450 R19 2.07140 -0.00004 0.00000 -0.00016 -0.00016 2.07124 R20 2.05985 0.00003 0.00000 0.00018 0.00018 2.06003 R21 2.80834 -0.00005 0.00000 0.00045 0.00044 2.80878 R22 2.80884 -0.00001 0.00000 -0.00006 -0.00006 2.80878 R23 2.62009 -0.00004 0.00000 -0.00016 -0.00016 2.61993 R24 2.60863 0.00003 0.00000 0.00011 0.00011 2.60874 R25 2.60846 0.00007 0.00000 0.00021 0.00021 2.60868 R26 2.63734 0.00005 0.00000 0.00003 0.00003 2.63738 R27 2.04652 0.00002 0.00000 0.00006 0.00006 2.04658 R28 2.63761 0.00004 0.00000 -0.00002 -0.00002 2.63759 R29 2.04661 0.00002 0.00000 0.00007 0.00007 2.04668 R30 2.63465 0.00005 0.00000 0.00019 0.00019 2.63484 R31 2.04716 0.00003 0.00000 0.00006 0.00006 2.04722 R32 2.04720 0.00002 0.00000 0.00005 0.00005 2.04726 R33 1.92280 -0.00006 0.00000 -0.00351 -0.00344 1.91936 R34 1.81599 -0.00009 0.00000 0.00019 0.00019 1.81617 R35 1.94489 -0.00318 0.00000 -0.01229 -0.01229 1.93261 R36 2.39593 -0.00053 0.00000 -0.03977 -0.03940 2.35653 R37 2.17649 0.00016 0.00000 0.02786 0.02823 2.20472 R38 1.84833 -0.00027 0.00000 -0.00154 -0.00154 1.84679 A1 1.99923 -0.00002 0.00000 0.01863 0.01588 2.01511 A2 2.21055 0.00002 0.00000 0.00218 0.00224 2.21279 A3 2.12969 0.00009 0.00000 -0.00213 -0.00217 2.12752 A4 1.93378 -0.00012 0.00000 -0.00012 -0.00015 1.93363 A5 2.19209 0.00012 0.00000 0.00487 0.00465 2.19675 A6 2.02365 -0.00002 0.00000 -0.00099 -0.00095 2.02270 A7 2.04207 -0.00006 0.00000 -0.00079 -0.00071 2.04136 A8 2.05034 -0.00024 0.00000 -0.00290 -0.00300 2.04734 A9 2.01677 0.00024 0.00000 -0.00195 -0.00188 2.01489 A10 1.80257 0.00015 0.00000 0.00633 0.00615 1.80871 A11 2.07863 -0.00006 0.00000 -0.00031 -0.00029 2.07834 A12 1.85698 0.00028 0.00000 -0.00552 -0.00489 1.85209 A13 1.53894 -0.00029 0.00000 0.00936 0.00881 1.54774 A14 1.93443 0.00008 0.00000 0.00493 0.00476 1.93919 A15 1.90532 0.00000 0.00000 -0.00043 -0.00040 1.90492 A16 1.94586 -0.00004 0.00000 -0.00145 -0.00138 1.94448 A17 1.91234 0.00002 0.00000 -0.00104 -0.00098 1.91136 A18 1.90488 -0.00003 0.00000 -0.00076 -0.00073 1.90416 A19 1.85937 -0.00004 0.00000 -0.00153 -0.00155 1.85781 A20 1.94627 0.00009 0.00000 0.00220 0.00219 1.94846 A21 1.91102 0.00008 0.00000 0.00177 0.00176 1.91278 A22 1.97001 -0.00007 0.00000 -0.00195 -0.00193 1.96808 A23 1.85901 -0.00007 0.00000 -0.00054 -0.00053 1.85849 A24 1.88498 -0.00001 0.00000 -0.00091 -0.00092 1.88406 A25 1.88837 -0.00002 0.00000 -0.00060 -0.00060 1.88777 A26 2.02794 -0.00032 0.00000 -0.00337 -0.00276 2.02518 A27 2.22699 0.00048 0.00000 0.00191 0.00115 2.22814 A28 2.02694 -0.00017 0.00000 0.00134 0.00147 2.02841 A29 2.20666 0.00012 0.00000 0.00143 0.00145 2.20811 A30 2.21214 -0.00014 0.00000 -0.00135 -0.00138 2.21076 A31 1.86436 0.00002 0.00000 -0.00007 -0.00007 1.86429 A32 2.17988 -0.00004 0.00000 -0.00021 -0.00021 2.17966 A33 2.24911 -0.00007 0.00000 -0.00060 -0.00061 2.24850 A34 1.85404 0.00010 0.00000 0.00080 0.00081 1.85485 A35 1.88825 0.00003 0.00000 0.00013 0.00013 1.88839 A36 2.27008 -0.00003 0.00000 -0.00007 -0.00007 2.27001 A37 2.12481 0.00000 0.00000 -0.00006 -0.00006 2.12476 A38 1.88224 -0.00003 0.00000 -0.00038 -0.00038 1.88186 A39 2.27734 0.00003 0.00000 0.00030 0.00030 2.27765 A40 2.12352 0.00000 0.00000 0.00005 0.00005 2.12357 A41 2.11737 -0.00012 0.00000 -0.00082 -0.00081 2.11657 A42 2.16860 0.00002 0.00000 -0.00047 -0.00045 2.16815 A43 1.99684 0.00010 0.00000 0.00127 0.00124 1.99807 A44 2.04454 0.00002 0.00000 0.00008 0.00008 2.04463 A45 2.11844 -0.00004 0.00000 -0.00031 -0.00031 2.11813 A46 2.12020 0.00002 0.00000 0.00023 0.00023 2.12043 A47 2.04514 0.00001 0.00000 0.00002 0.00002 2.04516 A48 2.11805 -0.00002 0.00000 -0.00015 -0.00015 2.11790 A49 2.11999 0.00001 0.00000 0.00013 0.00013 2.12012 A50 2.11417 -0.00001 0.00000 -0.00004 -0.00004 2.11413 A51 2.08627 0.00001 0.00000 0.00005 0.00005 2.08632 A52 2.08274 0.00001 0.00000 -0.00001 -0.00001 2.08273 A53 2.11418 -0.00002 0.00000 -0.00005 -0.00005 2.11413 A54 2.08631 0.00002 0.00000 0.00009 0.00009 2.08640 A55 2.08270 0.00001 0.00000 -0.00003 -0.00003 2.08266 A56 2.73335 0.00003 0.00000 0.02402 0.02312 2.75647 A57 1.88160 0.00004 0.00000 0.00392 0.00416 1.88576 A58 1.96883 -0.00004 0.00000 -0.00355 -0.00318 1.96565 A59 1.77160 0.00037 0.00000 0.00517 0.00446 1.77605 A60 1.72793 0.00001 0.00000 0.00971 0.00881 1.73674 A61 1.73509 0.00003 0.00000 0.00053 0.00052 1.73561 A62 1.82429 0.00059 0.00000 0.02183 0.02178 1.84607 A63 3.03805 0.00018 0.00000 0.00588 0.00458 3.04263 A64 2.92248 -0.00007 0.00000 0.00659 0.00563 2.92812 A65 3.38740 -0.00040 0.00000 -0.01566 -0.01475 3.37265 A66 3.17122 0.00005 0.00000 0.00523 0.00518 3.17640 D1 2.36430 -0.00029 0.00000 -0.08964 -0.08984 2.27446 D2 -0.71973 -0.00005 0.00000 -0.08708 -0.08692 -0.80665 D3 -2.35413 0.00007 0.00000 0.11566 0.11596 -2.23818 D4 -0.33752 0.00024 0.00000 0.11660 0.11703 -0.22050 D5 -1.44661 -0.00011 0.00000 -0.02065 -0.02081 -1.46742 D6 2.23799 0.00002 0.00000 -0.01130 -0.01157 2.22642 D7 0.59056 0.00021 0.00000 -0.02461 -0.02417 0.56639 D8 1.53620 -0.00019 0.00000 -0.02133 -0.02150 1.51471 D9 -1.06237 -0.00006 0.00000 -0.01199 -0.01226 -1.07464 D10 -2.70980 0.00013 0.00000 -0.02529 -0.02486 -2.73467 D11 -0.08379 -0.00006 0.00000 -0.00774 -0.00774 -0.09153 D12 3.04993 -0.00010 0.00000 -0.00665 -0.00666 3.04327 D13 -3.08149 0.00000 0.00000 -0.00693 -0.00693 -3.08842 D14 0.05223 -0.00004 0.00000 -0.00585 -0.00584 0.04638 D15 0.05504 0.00002 0.00000 0.00534 0.00534 0.06038 D16 -3.06887 0.00009 0.00000 0.00587 0.00586 -3.06301 D17 3.06053 -0.00005 0.00000 0.00498 0.00499 3.06551 D18 -0.06338 0.00003 0.00000 0.00551 0.00551 -0.05787 D19 2.67709 0.00045 0.00000 0.02333 0.02363 2.70072 D20 -0.51530 0.00027 0.00000 0.02112 0.02107 -0.49424 D21 -0.21603 0.00032 0.00000 0.00865 0.00890 -0.20713 D22 2.87476 0.00013 0.00000 0.00644 0.00634 2.88110 D23 -3.01077 -0.00014 0.00000 -0.01210 -0.01211 -3.02287 D24 0.10249 -0.00004 0.00000 -0.01286 -0.01281 0.08969 D25 -0.11999 0.00000 0.00000 0.00270 0.00274 -0.11724 D26 2.99327 0.00010 0.00000 0.00195 0.00204 2.99532 D27 -2.06399 0.00006 0.00000 0.00700 0.00699 -2.05700 D28 0.04394 0.00013 0.00000 0.00853 0.00853 0.05247 D29 2.09346 0.00006 0.00000 0.00553 0.00555 2.09901 D30 0.51486 0.00002 0.00000 -0.00325 -0.00314 0.51172 D31 2.62280 0.00010 0.00000 -0.00172 -0.00160 2.62119 D32 -1.61088 0.00003 0.00000 -0.00472 -0.00458 -1.61546 D33 2.21175 -0.00018 0.00000 0.00459 0.00441 2.21616 D34 -1.96350 -0.00011 0.00000 0.00612 0.00594 -1.95756 D35 0.08601 -0.00018 0.00000 0.00312 0.00297 0.08898 D36 -0.45274 -0.00065 0.00000 -0.02435 -0.02468 -0.47742 D37 2.74639 -0.00042 0.00000 -0.02166 -0.02164 2.72475 D38 -3.04203 -0.00047 0.00000 -0.01398 -0.01437 -3.05640 D39 0.15710 -0.00023 0.00000 -0.01129 -0.01133 0.14577 D40 1.35991 -0.00061 0.00000 -0.01294 -0.01375 1.34615 D41 -1.72415 -0.00037 0.00000 -0.01025 -0.01071 -1.73486 D42 0.21779 0.00049 0.00000 0.01648 0.01653 0.23432 D43 2.38732 0.00043 0.00000 0.01372 0.01387 2.40118 D44 -1.80404 0.00031 0.00000 0.01568 0.01572 -1.78831 D45 -0.88523 0.00008 0.00000 0.01036 0.01033 -0.87491 D46 1.16766 0.00009 0.00000 0.01214 0.01212 1.17977 D47 -3.01088 0.00008 0.00000 0.01133 0.01131 -2.99958 D48 -2.98901 0.00001 0.00000 0.00843 0.00843 -2.98059 D49 -0.93612 0.00002 0.00000 0.01021 0.01022 -0.92590 D50 1.16852 0.00001 0.00000 0.00940 0.00941 1.17793 D51 1.26434 0.00006 0.00000 0.01129 0.01125 1.27559 D52 -2.96596 0.00008 0.00000 0.01306 0.01305 -2.95291 D53 -0.86131 0.00006 0.00000 0.01225 0.01223 -0.84908 D54 -2.56462 0.00005 0.00000 -0.00416 -0.00415 -2.56877 D55 0.60626 -0.00005 0.00000 -0.00337 -0.00342 0.60284 D56 1.63456 -0.00005 0.00000 -0.00721 -0.00720 1.62737 D57 -1.47775 -0.00015 0.00000 -0.00642 -0.00646 -1.48421 D58 -0.39049 0.00001 0.00000 -0.00580 -0.00578 -0.39627 D59 2.78038 -0.00009 0.00000 -0.00501 -0.00505 2.77533 D60 3.11438 0.00000 0.00000 0.00496 0.00496 3.11933 D61 -0.03657 0.00002 0.00000 0.00632 0.00632 -0.03025 D62 -0.01931 0.00004 0.00000 0.00385 0.00385 -0.01545 D63 3.11294 0.00005 0.00000 0.00521 0.00521 3.11815 D64 -3.07337 0.00008 0.00000 -0.00237 -0.00238 -3.07574 D65 0.05441 0.00004 0.00000 -0.00430 -0.00431 0.05011 D66 0.04960 0.00000 0.00000 -0.00292 -0.00292 0.04667 D67 -3.10581 -0.00004 0.00000 -0.00485 -0.00485 -3.11066 D68 -0.01889 -0.00002 0.00000 -0.00050 -0.00050 -0.01939 D69 3.13505 0.00002 0.00000 0.00122 0.00122 3.13627 D70 3.13112 -0.00004 0.00000 -0.00172 -0.00172 3.12940 D71 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D72 -3.13121 -0.00002 0.00000 -0.00194 -0.00194 -3.13316 D73 0.01000 -0.00001 0.00000 -0.00115 -0.00115 0.00885 D74 -0.00007 -0.00001 0.00000 -0.00042 -0.00042 -0.00049 D75 3.14114 0.00001 0.00000 0.00038 0.00038 3.14152 D76 -3.12869 0.00005 0.00000 0.00250 0.00250 -3.12619 D77 0.01318 0.00004 0.00000 0.00212 0.00212 0.01530 D78 -0.00254 0.00000 0.00000 0.00034 0.00034 -0.00221 D79 3.13932 -0.00001 0.00000 -0.00004 -0.00004 3.13928 D80 -0.00094 0.00001 0.00000 0.00051 0.00051 -0.00043 D81 3.14126 0.00001 0.00000 0.00066 0.00066 -3.14127 D82 3.14104 -0.00001 0.00000 -0.00029 -0.00029 3.14075 D83 0.00005 -0.00001 0.00000 -0.00014 -0.00014 -0.00009 D84 0.00152 0.00000 0.00000 -0.00024 -0.00024 0.00128 D85 -3.14099 -0.00001 0.00000 -0.00056 -0.00056 -3.14155 D86 -3.14034 0.00001 0.00000 0.00013 0.00013 -3.14021 D87 0.00033 0.00000 0.00000 -0.00019 -0.00019 0.00015 D88 0.00020 0.00000 0.00000 -0.00018 -0.00018 0.00002 D89 -3.14048 0.00001 0.00000 0.00013 0.00013 -3.14034 D90 3.14119 -0.00001 0.00000 -0.00033 -0.00033 3.14086 D91 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00050 D92 0.85997 0.00083 0.00000 0.06529 0.06506 0.92503 D93 -0.99842 0.00020 0.00000 0.04042 0.04037 -0.95805 D94 2.25655 0.00006 0.00000 -0.06839 -0.06847 2.18808 D95 -2.27457 0.00014 0.00000 -0.06189 -0.06195 -2.33652 D96 0.26954 -0.00021 0.00000 -0.07103 -0.07100 0.19854 D97 2.02161 -0.00013 0.00000 -0.06454 -0.06448 1.95713 Item Value Threshold Converged? Maximum Force 0.003176 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.525038 0.001800 NO RMS Displacement 0.061806 0.001200 NO Predicted change in Energy=-1.783518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.547281 0.641798 1.861218 2 8 0 -1.082212 1.740197 -1.511843 3 8 0 -0.195997 -2.004118 0.971217 4 8 0 4.925953 -1.485328 -0.178757 5 7 0 -0.260007 -0.025026 -0.240053 6 7 0 3.260869 -0.195918 0.638335 7 6 0 1.154861 0.102814 -0.431042 8 6 0 1.758193 -0.575339 -1.651347 9 6 0 2.765782 -1.648884 -1.242408 10 6 0 1.912451 0.194213 0.738762 11 6 0 -1.250139 0.757401 -0.816451 12 6 0 -0.825021 -1.125387 0.444672 13 6 0 -2.553181 0.157124 -0.427906 14 6 0 -2.299378 -0.966042 0.344235 15 6 0 3.768414 -1.120315 -0.243879 16 6 0 -3.840289 0.563762 -0.717275 17 6 0 -3.321657 -1.736286 0.861262 18 6 0 -4.882936 -0.205716 -0.199010 19 6 0 -4.628131 -1.335963 0.576675 20 1 0 1.399666 1.926092 -0.680940 21 1 0 0.959234 -1.030354 -2.239625 22 1 0 2.253128 0.149585 -2.308329 23 1 0 2.242017 -2.475791 -0.749225 24 1 0 3.317930 -2.054081 -2.090527 25 1 0 3.859746 0.085336 1.402297 26 1 0 -4.031491 1.442265 -1.321073 27 1 0 -3.117343 -2.613934 1.462091 28 1 0 -5.908446 0.078146 -0.402446 29 1 0 -5.459733 -1.912710 0.963295 30 1 0 0.847557 3.515391 2.203036 31 1 0 0.798007 1.955549 1.824920 32 8 0 0.437092 2.886436 1.603366 33 1 0 0.814949 3.031436 0.423846 34 8 0 1.169534 2.915356 -0.681575 35 1 0 0.354760 2.890093 -1.220632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.415683 0.000000 3 O 3.291199 4.579395 0.000000 4 O 4.483480 6.948322 5.275032 0.000000 5 N 2.850664 2.325829 2.321224 5.387988 0.000000 6 N 2.265745 5.218636 3.915396 2.258920 3.632814 7 C 2.387248 2.975508 2.868852 4.099632 1.433412 8 C 3.723442 3.667297 3.569050 3.609890 2.523435 9 C 4.045302 5.134737 3.714629 2.413388 3.577294 10 C 1.262374 4.052566 3.054873 3.569860 2.392847 11 C 3.874123 1.215589 3.454411 6.601560 1.387367 12 C 3.279842 3.479320 1.202118 5.795854 1.413819 13 C 4.721100 2.417600 3.490677 7.661408 2.308055 14 C 4.436572 3.500035 2.427945 7.262823 2.320763 15 C 3.531276 5.772247 4.239590 1.215472 4.174667 16 C 5.973326 3.101987 4.767166 9.018635 3.659622 17 C 5.510150 4.767879 3.139040 8.316712 3.676277 18 C 6.805182 4.467170 5.154714 9.892023 4.626641 19 C 6.610394 5.137919 4.499545 9.585067 4.633154 20 H 2.851977 2.623866 4.552177 4.932005 2.599184 21 H 4.467528 3.517545 3.548561 4.493221 2.548631 22 H 4.257419 3.780070 4.625156 3.788405 3.259463 23 H 4.125098 5.422789 3.020978 2.917185 3.539156 24 H 5.100908 5.838893 4.660951 2.562047 4.510316 25 H 2.422345 5.971074 4.582653 2.470530 4.436424 26 H 6.472281 2.970421 5.642975 9.492708 4.188752 27 H 5.702439 5.651946 3.024416 8.286178 4.214749 28 H 7.812154 5.223573 6.233365 10.948913 5.651715 29 H 7.511991 6.215522 5.264535 10.457027 5.661143 30 H 2.977246 4.547048 5.750771 6.878477 4.441840 31 H 1.512835 3.836090 4.170829 5.735355 3.050605 32 O 2.517421 3.650572 4.971713 6.514457 3.515786 33 H 2.883179 3.002235 5.165117 6.137153 3.307304 34 O 3.431845 2.672210 5.366342 5.807713 3.299148 35 H 3.996842 1.863318 5.390811 6.412926 3.136462 6 7 8 9 10 6 N 0.000000 7 C 2.380773 0.000000 8 C 2.764894 1.520870 0.000000 9 C 2.427636 2.514325 1.528060 0.000000 10 C 1.407310 1.396688 2.515677 2.837291 0.000000 11 C 4.834709 2.522111 3.394600 4.700986 3.569011 12 C 4.194749 2.489033 3.371772 4.001769 3.053127 13 C 5.921544 3.708441 4.541063 5.675954 4.615664 14 C 5.621026 3.698009 4.538599 5.351594 4.386495 15 C 1.374923 2.891667 2.513753 1.510535 2.477533 16 C 7.269198 5.024532 5.789045 6.986540 5.945639 17 C 6.764029 5.009147 5.784970 6.441272 5.580118 18 C 8.186745 6.050125 6.808120 7.853299 6.871436 19 C 7.971187 6.043887 6.806450 7.620823 6.719146 20 H 3.115685 1.856535 2.706915 3.868071 2.297370 21 H 3.778420 2.143201 1.091533 2.154214 3.358419 22 H 3.133327 2.175450 1.096403 2.152555 3.066401 23 H 2.856782 2.816443 2.158617 1.096054 3.074352 24 H 3.301926 3.476343 2.193704 1.090118 3.877510 25 H 1.010642 3.267697 3.765337 3.346453 2.060120 26 H 7.726671 5.429966 6.140053 7.467551 6.413345 27 H 6.870733 5.405220 6.133532 6.546511 5.805835 28 H 9.232263 7.063408 7.795137 8.884279 7.904572 29 H 8.893923 7.054031 7.792520 8.520201 7.670634 30 H 4.695337 4.321862 5.693822 6.497724 3.782634 31 H 3.478863 2.940976 4.405881 5.125679 2.350325 32 O 4.290211 3.521727 4.931770 5.838695 3.189402 33 H 4.055163 3.069724 4.266728 5.337374 3.058352 34 O 3.974402 2.823717 3.670413 4.867734 3.158149 35 H 4.628682 3.005419 3.763557 5.139633 3.678777 11 12 13 14 15 11 C 0.000000 12 C 2.305655 0.000000 13 C 1.486344 2.322232 0.000000 14 C 2.327735 1.486340 1.386405 0.000000 15 C 5.388834 4.644758 6.451998 6.098178 0.000000 16 C 2.599271 3.646257 1.380484 2.416922 7.807213 17 C 3.650258 2.603831 2.416094 1.380452 7.202074 18 C 3.808679 4.210320 2.368924 2.747359 8.699676 19 C 4.211152 3.811222 2.746618 2.369380 8.439300 20 H 2.899253 3.940528 4.338004 4.806074 3.883630 21 H 3.178494 3.224601 4.126680 4.159210 3.447113 22 H 3.855907 4.321986 5.161071 5.385724 2.858442 23 H 4.759538 3.557485 5.479910 4.909100 2.102993 24 H 5.513162 4.945074 6.490276 6.218203 2.117774 25 H 5.611188 4.932539 6.669365 6.337168 2.042507 26 H 2.908540 4.471258 2.152844 3.401972 8.280440 27 H 4.477064 2.916445 3.401342 2.152723 7.249475 28 H 4.725740 5.292193 3.356291 3.830566 9.752080 29 H 5.293171 4.729630 3.829842 3.356673 9.340441 30 H 4.596101 5.237002 5.455716 5.782870 6.000715 31 H 3.550676 3.745861 4.420410 4.507984 4.750178 32 O 3.638001 4.362365 4.529563 4.890323 5.528478 33 H 3.312728 4.468682 4.509042 5.068057 5.138663 34 O 3.244962 4.644813 4.640130 5.305741 4.820000 35 H 2.699526 4.504354 4.068619 4.935893 5.356347 16 17 18 19 20 16 C 0.000000 17 C 2.837425 0.000000 18 C 1.395639 2.429899 0.000000 19 C 2.429807 1.395751 1.394300 0.000000 20 H 5.414277 6.171085 6.651913 6.968281 0.000000 21 H 5.281494 5.332905 6.243003 6.264471 3.371061 22 H 6.311317 6.684388 7.449756 7.608010 2.555928 23 H 6.799584 5.839093 7.498061 7.089157 4.482275 24 H 7.744613 7.273113 8.616757 8.412464 4.637720 25 H 8.000751 7.428565 8.892884 8.645566 3.712176 26 H 1.083004 3.920413 2.167908 3.417013 5.490112 27 H 3.920464 1.083054 3.417029 2.167867 6.753354 28 H 2.147607 3.403027 1.083345 2.144199 7.543273 29 H 3.402915 2.147767 2.144172 1.083362 8.030645 30 H 6.262286 6.838335 7.242583 7.494255 3.338865 31 H 5.469334 5.615151 6.406283 6.468010 2.577247 32 O 5.392233 6.004038 6.411915 6.673772 2.658358 33 H 5.390994 6.327244 6.582780 6.980305 1.668603 34 O 5.534401 6.647475 6.826884 7.298619 1.015680 35 H 4.823237 6.265278 6.169376 6.776361 1.520656 21 22 23 24 25 21 H 0.000000 22 H 1.752466 0.000000 23 H 2.440515 3.053445 0.000000 24 H 2.575596 2.457109 1.770458 0.000000 25 H 4.787623 4.044020 3.715572 4.131646 0.000000 26 H 5.644902 6.491697 7.418563 8.174992 8.457519 27 H 5.729652 7.120046 5.799288 7.372061 7.481271 28 H 7.195070 8.381455 8.548268 9.618837 9.933515 29 H 7.227751 8.628140 7.909913 9.294793 9.541362 30 H 6.357162 5.801439 6.823096 7.453621 4.634624 31 H 5.046003 4.739476 5.324299 6.144744 3.612555 32 O 5.512028 5.107807 6.127472 6.808288 4.427318 33 H 4.859325 4.223530 5.808801 6.200764 4.348294 34 O 4.247396 3.386738 5.497205 5.594288 4.425921 35 H 4.095564 3.506747 5.707599 5.829405 5.199168 26 27 28 29 30 26 H 0.000000 27 H 5.003441 0.000000 28 H 2.495528 4.302795 0.000000 29 H 4.302798 2.495456 2.455625 0.000000 30 H 6.365714 7.337443 8.015409 8.413272 0.000000 31 H 5.786604 6.028415 7.311793 7.407100 1.605782 32 O 5.532288 6.550423 7.223270 7.629812 0.961078 33 H 5.390565 6.957807 7.389772 8.006698 1.844123 34 O 5.443310 7.317491 7.630563 8.364389 2.963898 35 H 4.620118 7.038950 6.914060 7.851419 3.515018 31 32 33 34 35 31 H 0.000000 32 O 1.022691 0.000000 33 H 1.766587 1.247024 0.000000 34 O 2.709573 2.399639 1.166689 0.000000 35 H 3.216401 2.825201 1.713494 0.977281 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.523141 0.635736 1.882999 2 8 0 -1.064654 1.752458 -1.516193 3 8 0 -0.211039 -2.004540 0.959118 4 8 0 4.924784 -1.483920 -0.126347 5 7 0 -0.259070 -0.019533 -0.243179 6 7 0 3.250817 -0.197279 0.676841 7 6 0 1.158088 0.108197 -0.416434 8 6 0 1.775667 -0.564455 -1.632651 9 6 0 2.777516 -1.640716 -1.216804 10 6 0 1.901547 0.193349 0.762869 11 6 0 -1.241635 0.766414 -0.827678 12 6 0 -0.833060 -1.122797 0.429300 13 6 0 -2.549683 0.165211 -0.457834 14 6 0 -2.305988 -0.961883 0.311835 15 6 0 3.768363 -1.117746 -0.203670 16 6 0 -3.832925 0.574196 -0.760748 17 6 0 -3.334961 -1.733883 0.812714 18 6 0 -4.882278 -0.197028 -0.258873 19 6 0 -4.637629 -1.331223 0.514317 20 1 0 1.407127 1.932488 -0.654470 21 1 0 0.983569 -1.016017 -2.232749 22 1 0 2.278994 0.163292 -2.280065 23 1 0 2.247270 -2.469627 -0.734020 24 1 0 3.339600 -2.042187 -2.060155 25 1 0 3.840607 0.079817 1.449344 26 1 0 -4.016223 1.455766 -1.362525 27 1 0 -3.138515 -2.614593 1.411683 28 1 0 -5.905063 0.088571 -0.473299 29 1 0 -5.474231 -1.909232 0.888046 30 1 0 0.821276 3.508146 2.230336 31 1 0 0.775247 1.950198 1.844053 32 8 0 0.417664 2.882415 1.622693 33 1 0 0.809847 3.032875 0.448545 34 8 0 1.177687 2.921913 -0.653064 35 1 0 0.369470 2.899870 -1.202043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5473296 0.2085753 0.1825908 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1765.7776097719 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1765.7500701655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00872 SCF Done: E(RwB97XD) = -1064.66863128 A.U. after 12 cycles Convg = 0.7005D-08 -V/T = 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000233591 -0.000191098 -0.000460398 2 8 0.000029582 -0.000127257 0.000082873 3 8 -0.000017723 0.000077456 -0.000029286 4 8 -0.000030875 0.000018203 0.000022902 5 7 -0.000029655 -0.000194294 0.000131667 6 7 -0.000078952 0.000072810 0.000113050 7 6 0.000165613 0.000356040 0.000041042 8 6 0.000015483 -0.000021796 0.000058689 9 6 -0.000053466 -0.000029966 0.000057901 10 6 -0.000162275 -0.000055166 0.000272649 11 6 0.000019997 0.000158361 -0.000085395 12 6 -0.000025329 0.000012439 -0.000035019 13 6 0.000016502 0.000003703 0.000023987 14 6 0.000000089 0.000012220 0.000020650 15 6 0.000052409 -0.000006424 -0.000080985 16 6 -0.000000718 -0.000005985 -0.000009048 17 6 -0.000004544 -0.000006452 -0.000006771 18 6 0.000007454 -0.000004216 -0.000001016 19 6 -0.000006803 0.000007399 -0.000003065 20 1 0.000063286 -0.000328229 -0.000033764 21 1 -0.000020594 0.000054179 -0.000032798 22 1 0.000005378 -0.000020985 -0.000011615 23 1 0.000045304 -0.000033850 -0.000038357 24 1 0.000003119 0.000029999 -0.000005181 25 1 0.000009073 -0.000040108 0.000028055 26 1 -0.000000186 -0.000001174 -0.000001683 27 1 0.000003679 0.000000016 0.000004951 28 1 -0.000005988 0.000000483 -0.000001288 29 1 -0.000002406 -0.000001144 0.000001742 30 1 0.000017885 -0.000072177 -0.000066971 31 1 0.000002754 -0.000206865 0.000010750 32 8 -0.000050635 0.000376150 -0.000362737 33 1 -0.000151902 -0.000059996 0.000175152 34 8 -0.000151380 0.000289014 0.000043463 35 1 0.000102232 -0.000061290 0.000175855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460398 RMS 0.000115411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000506371 RMS 0.000072750 Search for a saddle point. Step number 4 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02875 0.00051 0.00106 0.00174 0.00324 Eigenvalues --- 0.00462 0.00596 0.00652 0.00749 0.00899 Eigenvalues --- 0.00975 0.01243 0.01326 0.01445 0.01621 Eigenvalues --- 0.01642 0.01772 0.01902 0.02016 0.02330 Eigenvalues --- 0.02456 0.02596 0.02755 0.02822 0.02833 Eigenvalues --- 0.02921 0.03015 0.03305 0.03884 0.03989 Eigenvalues --- 0.04007 0.04078 0.04239 0.04567 0.04855 Eigenvalues --- 0.05089 0.05145 0.06341 0.06648 0.07122 Eigenvalues --- 0.07173 0.07439 0.08022 0.08374 0.10107 Eigenvalues --- 0.10556 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13238 0.14716 0.15359 0.15884 0.17255 Eigenvalues --- 0.18706 0.19254 0.19757 0.20268 0.21638 Eigenvalues --- 0.21907 0.22170 0.23161 0.23519 0.23620 Eigenvalues --- 0.25079 0.25238 0.25831 0.26969 0.27828 Eigenvalues --- 0.29131 0.29978 0.30988 0.32290 0.32571 Eigenvalues --- 0.33128 0.33759 0.33872 0.34302 0.35808 Eigenvalues --- 0.35879 0.36155 0.36165 0.36354 0.36474 Eigenvalues --- 0.37344 0.39131 0.40618 0.45247 0.45344 Eigenvalues --- 0.46158 0.46858 0.50077 0.52875 0.57448 Eigenvalues --- 0.59077 0.74956 0.81276 0.83457 Eigenvectors required to have negative eigenvalues: R36 R37 R2 R14 R35 1 -0.58314 0.51046 -0.37628 0.35533 0.21197 R33 A58 A56 D36 R13 1 -0.13388 -0.10145 -0.06107 0.05830 -0.05800 RFO step: Lambda0=1.850218824D-07 Lambda=-1.70064163D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01206157 RMS(Int)= 0.00004639 Iteration 2 RMS(Cart)= 0.00007079 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38554 -0.00051 0.00000 -0.00139 -0.00140 2.38414 R2 2.85884 0.00011 0.00000 -0.00323 -0.00322 2.85562 R3 2.29713 -0.00015 0.00000 -0.00053 -0.00053 2.29660 R4 2.27167 -0.00008 0.00000 0.00009 0.00009 2.27176 R5 2.29691 -0.00003 0.00000 -0.00031 -0.00031 2.29660 R6 2.70876 0.00004 0.00000 0.00099 0.00099 2.70975 R7 2.62174 -0.00003 0.00000 0.00046 0.00046 2.62220 R8 2.67173 -0.00008 0.00000 -0.00078 -0.00078 2.67095 R9 2.65943 -0.00007 0.00000 -0.00157 -0.00158 2.65785 R10 2.59823 0.00004 0.00000 0.00089 0.00088 2.59911 R11 1.90984 0.00001 0.00000 0.00008 0.00008 1.90992 R12 2.87403 -0.00001 0.00000 0.00018 0.00019 2.87421 R13 2.63936 -0.00017 0.00000 0.00202 0.00202 2.64138 R14 3.50834 -0.00013 0.00000 -0.02148 -0.02149 3.48685 R15 2.88761 0.00002 0.00000 0.00001 0.00002 2.88763 R16 2.06270 0.00001 0.00000 -0.00002 -0.00002 2.06268 R17 2.07190 0.00000 0.00000 -0.00009 -0.00009 2.07181 R18 2.85450 0.00001 0.00000 -0.00009 -0.00009 2.85441 R19 2.07124 -0.00001 0.00000 -0.00008 -0.00008 2.07117 R20 2.06003 0.00000 0.00000 0.00003 0.00003 2.06005 R21 2.80878 0.00000 0.00000 0.00015 0.00015 2.80893 R22 2.80878 -0.00001 0.00000 0.00002 0.00002 2.80879 R23 2.61993 -0.00001 0.00000 0.00001 0.00001 2.61993 R24 2.60874 0.00000 0.00000 -0.00001 -0.00001 2.60873 R25 2.60868 0.00000 0.00000 -0.00001 -0.00001 2.60866 R26 2.63738 0.00001 0.00000 0.00002 0.00002 2.63740 R27 2.04658 0.00000 0.00000 0.00000 0.00000 2.04659 R28 2.63759 0.00000 0.00000 0.00001 0.00001 2.63759 R29 2.04668 0.00000 0.00000 0.00001 0.00001 2.04669 R30 2.63484 0.00000 0.00000 -0.00002 -0.00002 2.63482 R31 2.04722 0.00001 0.00000 0.00001 0.00001 2.04724 R32 2.04726 0.00000 0.00000 0.00001 0.00001 2.04726 R33 1.91936 0.00022 0.00000 0.00544 0.00543 1.92479 R34 1.81617 -0.00008 0.00000 -0.00001 -0.00001 1.81617 R35 1.93261 0.00029 0.00000 0.00189 0.00190 1.93451 R36 2.35653 -0.00041 0.00000 -0.00641 -0.00640 2.35014 R37 2.20472 -0.00020 0.00000 0.00455 0.00455 2.20928 R38 1.84679 -0.00018 0.00000 -0.00128 -0.00128 1.84552 A1 2.01511 0.00001 0.00000 -0.00008 -0.00015 2.01496 A2 2.21279 -0.00015 0.00000 -0.00129 -0.00128 2.21150 A3 2.12752 0.00015 0.00000 0.00147 0.00147 2.12899 A4 1.93363 0.00001 0.00000 0.00013 0.00013 1.93376 A5 2.19675 -0.00003 0.00000 -0.00014 -0.00015 2.19660 A6 2.02270 0.00004 0.00000 0.00050 0.00050 2.02321 A7 2.04136 0.00000 0.00000 -0.00046 -0.00046 2.04091 A8 2.04734 0.00015 0.00000 -0.00047 -0.00049 2.04685 A9 2.01489 -0.00014 0.00000 -0.00302 -0.00304 2.01186 A10 1.80871 -0.00008 0.00000 -0.00148 -0.00148 1.80724 A11 2.07834 -0.00002 0.00000 -0.00133 -0.00134 2.07700 A12 1.85209 -0.00005 0.00000 0.00375 0.00378 1.85586 A13 1.54774 0.00011 0.00000 0.00621 0.00619 1.55393 A14 1.93919 0.00001 0.00000 0.00106 0.00105 1.94025 A15 1.90492 0.00000 0.00000 0.00004 0.00003 1.90496 A16 1.94448 -0.00001 0.00000 -0.00092 -0.00092 1.94357 A17 1.91136 0.00002 0.00000 0.00079 0.00079 1.91214 A18 1.90416 0.00000 0.00000 -0.00065 -0.00064 1.90351 A19 1.85781 -0.00002 0.00000 -0.00035 -0.00035 1.85747 A20 1.94846 -0.00001 0.00000 -0.00021 -0.00021 1.94825 A21 1.91278 0.00003 0.00000 0.00126 0.00126 1.91403 A22 1.96808 -0.00001 0.00000 -0.00051 -0.00051 1.96757 A23 1.85849 -0.00001 0.00000 0.00024 0.00024 1.85873 A24 1.88406 0.00002 0.00000 -0.00046 -0.00046 1.88360 A25 1.88777 -0.00001 0.00000 -0.00031 -0.00031 1.88746 A26 2.02518 0.00004 0.00000 0.00031 0.00033 2.02551 A27 2.22814 -0.00013 0.00000 -0.00130 -0.00134 2.22680 A28 2.02841 0.00009 0.00000 0.00093 0.00094 2.02935 A29 2.20811 -0.00006 0.00000 -0.00054 -0.00054 2.20757 A30 2.21076 0.00006 0.00000 0.00079 0.00079 2.21155 A31 1.86429 0.00000 0.00000 -0.00025 -0.00025 1.86404 A32 2.17966 -0.00004 0.00000 -0.00001 -0.00001 2.17965 A33 2.24850 0.00002 0.00000 -0.00006 -0.00006 2.24844 A34 1.85485 0.00002 0.00000 0.00008 0.00008 1.85493 A35 1.88839 -0.00001 0.00000 -0.00006 -0.00006 1.88833 A36 2.27001 0.00002 0.00000 0.00012 0.00012 2.27014 A37 2.12476 -0.00001 0.00000 -0.00007 -0.00007 2.12469 A38 1.88186 -0.00002 0.00000 0.00001 0.00001 1.88187 A39 2.27765 0.00001 0.00000 -0.00006 -0.00006 2.27759 A40 2.12357 0.00001 0.00000 0.00005 0.00005 2.12362 A41 2.11657 -0.00001 0.00000 -0.00070 -0.00070 2.11586 A42 2.16815 0.00003 0.00000 0.00020 0.00020 2.16835 A43 1.99807 -0.00002 0.00000 0.00050 0.00049 1.99857 A44 2.04463 0.00000 0.00000 0.00003 0.00003 2.04465 A45 2.11813 0.00000 0.00000 0.00001 0.00001 2.11813 A46 2.12043 0.00000 0.00000 -0.00003 -0.00003 2.12040 A47 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 A48 2.11790 0.00000 0.00000 -0.00003 -0.00003 2.11787 A49 2.12012 0.00001 0.00000 0.00003 0.00003 2.12015 A50 2.11413 0.00000 0.00000 0.00002 0.00002 2.11415 A51 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A52 2.08273 0.00000 0.00000 -0.00001 -0.00001 2.08271 A53 2.11413 0.00000 0.00000 -0.00003 -0.00003 2.11410 A54 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A55 2.08266 0.00000 0.00000 0.00003 0.00003 2.08269 A56 2.75647 -0.00012 0.00000 0.00394 0.00392 2.76039 A57 1.88576 0.00001 0.00000 -0.00121 -0.00119 1.88457 A58 1.96565 -0.00006 0.00000 -0.00244 -0.00245 1.96320 A59 1.77605 -0.00003 0.00000 -0.00090 -0.00091 1.77514 A60 1.73674 0.00001 0.00000 -0.00289 -0.00295 1.73379 A61 1.73561 -0.00003 0.00000 0.00022 0.00024 1.73586 A62 1.84607 -0.00015 0.00000 -0.00183 -0.00183 1.84424 A63 3.04263 0.00001 0.00000 0.00274 0.00270 3.04533 A64 2.92812 0.00001 0.00000 -0.00022 -0.00023 2.92788 A65 3.37265 -0.00004 0.00000 0.00234 0.00235 3.37500 A66 3.17640 0.00000 0.00000 0.00127 0.00130 3.17770 D1 2.27446 0.00007 0.00000 0.02436 0.02434 2.29880 D2 -0.80665 0.00009 0.00000 0.02565 0.02564 -0.78101 D3 -2.23818 0.00000 0.00000 -0.01413 -0.01415 -2.25233 D4 -0.22050 -0.00006 0.00000 -0.01779 -0.01782 -0.23832 D5 -1.46742 0.00000 0.00000 0.00233 0.00232 -1.46510 D6 2.22642 0.00000 0.00000 0.01121 0.01120 2.23762 D7 0.56639 -0.00004 0.00000 0.00571 0.00573 0.57212 D8 1.51471 0.00004 0.00000 0.00503 0.00503 1.51973 D9 -1.07464 0.00005 0.00000 0.01392 0.01390 -1.06073 D10 -2.73467 0.00000 0.00000 0.00842 0.00843 -2.72623 D11 -0.09153 0.00005 0.00000 0.00426 0.00425 -0.08727 D12 3.04327 0.00007 0.00000 0.00392 0.00392 3.04719 D13 -3.08842 -0.00001 0.00000 0.00168 0.00168 -3.08674 D14 0.04638 0.00002 0.00000 0.00135 0.00135 0.04773 D15 0.06038 -0.00001 0.00000 -0.00318 -0.00318 0.05720 D16 -3.06301 -0.00004 0.00000 -0.00372 -0.00372 -3.06673 D17 3.06551 0.00001 0.00000 -0.00101 -0.00101 3.06451 D18 -0.05787 -0.00002 0.00000 -0.00155 -0.00155 -0.05942 D19 2.70072 0.00005 0.00000 0.00204 0.00205 2.70277 D20 -0.49424 0.00002 0.00000 0.00082 0.00082 -0.49341 D21 -0.20713 0.00003 0.00000 0.00262 0.00263 -0.20450 D22 2.88110 0.00000 0.00000 0.00141 0.00140 2.88251 D23 -3.02287 -0.00004 0.00000 0.00000 0.00000 -3.02288 D24 0.08969 -0.00005 0.00000 -0.00010 -0.00009 0.08959 D25 -0.11724 -0.00002 0.00000 -0.00048 -0.00048 -0.11772 D26 2.99532 -0.00003 0.00000 -0.00057 -0.00057 2.99475 D27 -2.05700 0.00001 0.00000 0.01005 0.01006 -2.04695 D28 0.05247 0.00004 0.00000 0.01173 0.01173 0.06420 D29 2.09901 0.00001 0.00000 0.01078 0.01078 2.10979 D30 0.51172 -0.00003 0.00000 0.00030 0.00030 0.51202 D31 2.62119 -0.00001 0.00000 0.00197 0.00198 2.62317 D32 -1.61546 -0.00003 0.00000 0.00103 0.00103 -1.61443 D33 2.21616 0.00006 0.00000 0.00952 0.00952 2.22567 D34 -1.95756 0.00008 0.00000 0.01120 0.01119 -1.94637 D35 0.08898 0.00006 0.00000 0.01025 0.01025 0.09923 D36 -0.47742 0.00005 0.00000 -0.01076 -0.01077 -0.48819 D37 2.72475 0.00007 0.00000 -0.00945 -0.00945 2.71530 D38 -3.05640 0.00000 0.00000 -0.00198 -0.00200 -3.05840 D39 0.14577 0.00002 0.00000 -0.00067 -0.00068 0.14509 D40 1.34615 0.00001 0.00000 -0.00969 -0.00972 1.33644 D41 -1.73486 0.00003 0.00000 -0.00838 -0.00840 -1.74326 D42 0.23432 -0.00013 0.00000 0.00165 0.00166 0.23598 D43 2.40118 -0.00002 0.00000 0.00219 0.00218 2.40337 D44 -1.78831 -0.00001 0.00000 0.00330 0.00333 -1.78498 D45 -0.87491 0.00003 0.00000 0.00055 0.00055 -0.87436 D46 1.17977 0.00003 0.00000 0.00152 0.00152 1.18129 D47 -2.99958 0.00002 0.00000 0.00167 0.00167 -2.99791 D48 -2.98059 0.00001 0.00000 -0.00069 -0.00069 -2.98128 D49 -0.92590 0.00001 0.00000 0.00028 0.00028 -0.92563 D50 1.17793 0.00000 0.00000 0.00043 0.00043 1.17836 D51 1.27559 0.00002 0.00000 -0.00035 -0.00035 1.27524 D52 -2.95291 0.00002 0.00000 0.00062 0.00062 -2.95229 D53 -0.84908 0.00002 0.00000 0.00077 0.00077 -0.84831 D54 -2.56877 -0.00001 0.00000 -0.00099 -0.00099 -2.56976 D55 0.60284 0.00000 0.00000 -0.00088 -0.00088 0.60195 D56 1.62737 -0.00004 0.00000 -0.00255 -0.00255 1.62482 D57 -1.48421 -0.00003 0.00000 -0.00244 -0.00244 -1.48665 D58 -0.39627 -0.00002 0.00000 -0.00209 -0.00209 -0.39837 D59 2.77533 -0.00001 0.00000 -0.00198 -0.00198 2.77335 D60 3.11933 0.00002 0.00000 -0.00092 -0.00093 3.11841 D61 -0.03025 0.00001 0.00000 -0.00126 -0.00126 -0.03150 D62 -0.01545 0.00000 0.00000 -0.00058 -0.00058 -0.01604 D63 3.11815 -0.00001 0.00000 -0.00091 -0.00091 3.11723 D64 -3.07574 -0.00002 0.00000 0.00057 0.00057 -3.07518 D65 0.05011 -0.00001 0.00000 0.00076 0.00076 0.05086 D66 0.04667 0.00002 0.00000 0.00114 0.00114 0.04781 D67 -3.11066 0.00002 0.00000 0.00133 0.00133 -3.10933 D68 -0.01939 -0.00001 0.00000 -0.00034 -0.00034 -0.01972 D69 3.13627 -0.00001 0.00000 -0.00051 -0.00051 3.13577 D70 3.12940 0.00000 0.00000 -0.00004 -0.00004 3.12936 D71 0.00187 0.00000 0.00000 -0.00021 -0.00021 0.00166 D72 -3.13316 0.00001 0.00000 0.00073 0.00073 -3.13243 D73 0.00885 0.00001 0.00000 0.00043 0.00043 0.00928 D74 -0.00049 0.00001 0.00000 0.00036 0.00036 -0.00013 D75 3.14152 0.00000 0.00000 0.00006 0.00006 3.14158 D76 -3.12619 -0.00001 0.00000 -0.00032 -0.00032 -3.12651 D77 0.01530 0.00000 0.00000 -0.00003 -0.00003 0.01527 D78 -0.00221 0.00000 0.00000 -0.00011 -0.00011 -0.00232 D79 3.13928 0.00001 0.00000 0.00018 0.00018 3.13946 D80 -0.00043 0.00000 0.00000 -0.00019 -0.00019 -0.00062 D81 -3.14127 -0.00001 0.00000 -0.00032 -0.00032 -3.14159 D82 3.14075 0.00001 0.00000 0.00010 0.00010 3.14086 D83 -0.00009 0.00000 0.00000 -0.00002 -0.00003 -0.00012 D84 0.00128 0.00000 0.00000 0.00027 0.00027 0.00155 D85 -3.14155 0.00001 0.00000 0.00032 0.00032 -3.14123 D86 -3.14021 0.00000 0.00000 -0.00002 -0.00002 -3.14023 D87 0.00015 0.00000 0.00000 0.00003 0.00003 0.00018 D88 0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D89 -3.14034 0.00000 0.00000 -0.00017 -0.00017 -3.14052 D90 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D91 0.00050 0.00000 0.00000 -0.00005 -0.00005 0.00046 D92 0.92503 -0.00014 0.00000 -0.01558 -0.01559 0.90944 D93 -0.95805 0.00002 0.00000 -0.01307 -0.01307 -0.97112 D94 2.18808 -0.00003 0.00000 0.01051 0.01049 2.19857 D95 -2.33652 -0.00006 0.00000 0.00975 0.00974 -2.32678 D96 0.19854 0.00000 0.00000 0.01351 0.01349 0.21203 D97 1.95713 -0.00004 0.00000 0.01275 0.01274 1.96986 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.077647 0.001800 NO RMS Displacement 0.012058 0.001200 NO Predicted change in Energy=-8.452305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.549138 0.641033 1.859019 2 8 0 -1.078613 1.735787 -1.525761 3 8 0 -0.188276 -1.994254 0.976078 4 8 0 4.921180 -1.501604 -0.173564 5 7 0 -0.254899 -0.021161 -0.244150 6 7 0 3.261070 -0.204777 0.641439 7 6 0 1.160158 0.110244 -0.435250 8 6 0 1.764683 -0.567692 -1.655209 9 6 0 2.764702 -1.648567 -1.246961 10 6 0 1.915540 0.193244 0.737879 11 6 0 -1.246084 0.757636 -0.824229 12 6 0 -0.818392 -1.118253 0.446196 13 6 0 -2.548404 0.159048 -0.430385 14 6 0 -2.292970 -0.959744 0.347551 15 6 0 3.766287 -1.129523 -0.242471 16 6 0 -3.836145 0.563720 -0.719666 17 6 0 -3.314099 -1.727213 0.870920 18 6 0 -4.877668 -0.202868 -0.194868 19 6 0 -4.621198 -1.328594 0.586796 20 1 0 1.396825 1.923873 -0.678883 21 1 0 0.965450 -1.014872 -2.249075 22 1 0 2.266831 0.156981 -2.306893 23 1 0 2.235546 -2.475657 -0.759968 24 1 0 3.318333 -2.052190 -2.094884 25 1 0 3.858959 0.069289 1.408837 26 1 0 -4.028699 1.438760 -1.328049 27 1 0 -3.108428 -2.601350 1.476396 28 1 0 -5.903626 0.079787 -0.397770 29 1 0 -5.451951 -1.903102 0.978552 30 1 0 0.806468 3.500378 2.203103 31 1 0 0.780182 1.941274 1.819098 32 8 0 0.408418 2.869012 1.597629 33 1 0 0.796781 3.023492 0.426328 34 8 0 1.166319 2.916002 -0.677610 35 1 0 0.358049 2.893655 -1.225293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.422702 0.000000 3 O 3.277641 4.578767 0.000000 4 O 4.482516 6.950298 5.260315 0.000000 5 N 2.848924 2.325488 2.320882 5.384096 0.000000 6 N 2.264643 5.224499 3.900282 2.258751 3.630430 7 C 2.386779 2.973835 2.870372 4.100222 1.433936 8 C 3.722536 3.661571 3.573906 3.609839 2.523587 9 C 4.045612 5.128611 3.712342 2.413333 3.573803 10 C 1.261634 4.058135 3.044326 3.568908 2.391894 11 C 3.876427 1.215308 3.454412 6.600203 1.387611 12 C 3.270528 3.478775 1.202165 5.785650 1.413405 13 C 4.718425 2.417900 3.490710 7.656266 2.308100 14 C 4.428184 3.499978 2.427961 7.253215 2.320513 15 C 3.530847 5.773204 4.227433 1.215306 4.171140 16 C 5.971337 3.102824 4.767151 9.014130 3.659717 17 C 5.498727 4.768002 3.138971 8.304316 3.675962 18 C 6.799593 4.467940 5.154666 9.884563 4.626602 19 C 6.600836 5.138409 4.499494 9.574187 4.632972 20 H 2.847775 2.623046 4.539070 4.940680 2.588502 21 H 4.467566 3.502499 3.562567 4.493601 2.548811 22 H 4.254904 3.780845 4.629607 3.787818 3.262784 23 H 4.128439 5.413534 3.020019 2.916381 3.534534 24 H 5.100671 5.831449 4.661595 2.561979 4.507580 25 H 2.421741 5.980693 4.563507 2.469820 4.434453 26 H 6.473487 2.971586 5.642999 9.490991 4.189006 27 H 5.687915 5.651889 3.024264 8.270817 4.214296 28 H 7.807162 5.224505 6.233324 10.942006 5.651717 29 H 7.500872 6.216042 5.264465 10.444635 5.660923 30 H 2.974190 4.535607 5.717174 6.899219 4.417780 31 H 1.511130 3.832156 4.139683 5.742122 3.029775 32 O 2.516636 3.640195 4.939000 6.527207 3.490736 33 H 2.880062 2.997655 5.142989 6.151994 3.290210 34 O 3.428778 2.674319 5.355392 5.819646 3.291606 35 H 4.000747 1.869475 5.388521 6.422352 3.136000 6 7 8 9 10 6 N 0.000000 7 C 2.381665 0.000000 8 C 2.765045 1.520969 0.000000 9 C 2.428367 2.515323 1.528069 0.000000 10 C 1.406475 1.397757 2.515681 2.837769 0.000000 11 C 4.836203 2.521988 3.392896 4.696267 3.571357 12 C 4.185041 2.490144 3.375100 3.998322 3.046225 13 C 5.918713 3.708887 4.542143 5.671275 4.614413 14 C 5.612816 3.698884 4.541949 5.347615 4.381015 15 C 1.375390 2.892420 2.513543 1.510489 2.477108 16 C 7.267301 5.024896 5.790044 6.981650 5.945046 17 C 6.753023 5.010120 5.789632 6.437657 5.572699 18 C 8.181594 6.050717 6.810765 7.848743 6.868377 19 C 7.962167 6.044743 6.810656 7.616861 6.713253 20 H 3.122468 1.845160 2.701190 3.867315 2.295944 21 H 3.779047 2.143305 1.091522 2.154788 3.359183 22 H 3.132418 2.174846 1.096355 2.152053 3.065185 23 H 2.858765 2.819359 2.159514 1.096014 3.077171 24 H 3.302072 3.476812 2.193371 1.090134 3.877415 25 H 1.010684 3.268924 3.765649 3.346892 2.059715 26 H 7.727925 5.430127 6.139719 7.462470 6.415087 27 H 6.856473 5.406289 6.139212 6.543556 5.796155 28 H 9.227816 7.063949 7.797650 8.879653 7.902021 29 H 8.883393 7.054954 7.797424 8.516518 7.663713 30 H 4.710842 4.310338 5.688052 6.499942 3.783392 31 H 3.485286 2.929017 4.397154 5.121132 2.348123 32 O 4.301175 3.508349 4.922534 5.835434 3.189095 33 H 4.067028 3.059636 4.262186 5.338609 3.059247 34 O 3.983357 2.816212 3.667405 4.869731 3.158853 35 H 4.638157 3.002486 3.760900 5.140451 3.684026 11 12 13 14 15 11 C 0.000000 12 C 2.305614 0.000000 13 C 1.486424 2.322247 0.000000 14 C 2.327752 1.486349 1.386408 0.000000 15 C 5.387363 4.636127 6.447562 6.090283 0.000000 16 C 2.599414 3.646245 1.380478 2.416875 7.803318 17 C 3.650299 2.603800 2.416126 1.380445 7.192270 18 C 3.808814 4.210299 2.368950 2.747316 8.693614 19 C 4.211263 3.811213 2.746673 2.369375 8.430731 20 H 2.892440 3.927788 4.329110 4.794100 3.889477 21 H 3.172200 3.233770 4.127092 4.166870 3.447360 22 H 3.860007 4.327161 5.167957 5.393044 2.857498 23 H 4.751848 3.553015 5.471423 4.902249 2.103105 24 H 5.508502 4.943867 6.486812 6.216562 2.117406 25 H 5.614434 4.920828 6.666716 6.327042 2.042684 26 H 2.908729 4.471278 2.152844 3.401943 8.278669 27 H 4.477051 2.916360 3.401358 2.152704 7.237575 28 H 4.725891 5.292181 3.356317 3.830531 9.746475 29 H 5.293284 4.729614 3.829902 3.356672 9.330875 30 H 4.571689 5.201792 5.418017 5.739536 6.014761 31 H 3.534676 3.714971 4.394996 4.475000 4.753597 32 O 3.613957 4.327718 4.494390 4.849697 5.536203 33 H 3.297165 4.445586 4.486565 5.041720 5.149058 34 O 3.240329 4.634353 4.632611 5.295190 4.828608 35 H 2.701236 4.502588 4.069081 4.934615 5.363580 16 17 18 19 20 16 C 0.000000 17 C 2.837405 0.000000 18 C 1.395651 2.429872 0.000000 19 C 2.429816 1.395755 1.394287 0.000000 20 H 5.407001 6.158337 6.642783 6.956802 0.000000 21 H 5.280754 5.343813 6.246691 6.273055 3.359734 22 H 6.319102 6.692941 7.458821 7.617435 2.555237 23 H 6.790056 5.832540 7.488840 7.081276 4.479497 24 H 7.740850 7.272603 8.614203 8.411370 4.637491 25 H 7.999351 7.414144 8.886765 8.633823 3.722923 26 H 1.083006 3.920396 2.167901 3.417008 5.485714 27 H 3.920450 1.083059 3.417023 2.167895 6.739449 28 H 2.147623 3.403009 1.083352 2.144185 7.535003 29 H 3.402937 2.147774 2.144180 1.083366 8.018638 30 H 6.222572 6.788335 7.195394 7.442512 3.337623 31 H 5.445499 5.578528 6.376886 6.433158 2.573025 32 O 5.357289 5.959070 6.371201 6.628629 2.655700 33 H 5.369151 6.298110 6.557031 6.951324 1.670541 34 O 5.528078 6.635626 6.818370 7.287707 1.018555 35 H 4.824471 6.263481 6.169519 6.775246 1.522530 21 22 23 24 25 21 H 0.000000 22 H 1.752191 0.000000 23 H 2.442228 3.053643 0.000000 24 H 2.576017 2.455817 1.770241 0.000000 25 H 4.788332 4.043416 3.716979 4.131466 0.000000 26 H 5.640046 6.498830 7.408518 8.170290 8.460564 27 H 5.743912 7.128469 5.794409 7.372847 7.461994 28 H 7.197903 8.390893 8.538595 9.616135 9.928344 29 H 7.238063 8.638152 7.902397 9.294413 9.527251 30 H 6.343078 5.800950 6.821660 7.457423 4.660572 31 H 5.032212 4.734726 5.317795 6.140783 3.626501 32 O 5.494722 5.104322 6.120633 6.805915 4.447508 33 H 4.847124 4.224740 5.806719 6.203006 4.366873 34 O 4.238115 3.387903 5.497273 5.596674 4.439296 35 H 4.085786 3.507520 5.707104 5.829310 5.212682 26 27 28 29 30 26 H 0.000000 27 H 5.003429 0.000000 28 H 2.495513 4.302804 0.000000 29 H 4.302801 2.495495 2.455630 0.000000 30 H 6.332309 7.285987 7.968083 8.358524 0.000000 31 H 5.769089 5.989505 7.283745 7.370565 1.605912 32 O 5.503927 6.504442 7.183543 7.582891 0.961075 33 H 5.373497 6.927637 7.364781 7.976398 1.839686 34 O 5.439993 7.304408 7.622765 8.352732 2.961333 35 H 4.622860 7.036382 6.914566 7.849962 3.510426 31 32 33 34 35 31 H 0.000000 32 O 1.023697 0.000000 33 H 1.763882 1.243638 0.000000 34 O 2.707904 2.398611 1.169099 0.000000 35 H 3.217692 2.823479 1.713825 0.976605 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.519889 0.631245 1.885725 2 8 0 -1.066885 1.752092 -1.522001 3 8 0 -0.197938 -2.000112 0.954084 4 8 0 4.924536 -1.481293 -0.123880 5 7 0 -0.254625 -0.015157 -0.247263 6 7 0 3.250060 -0.197447 0.682237 7 6 0 1.162396 0.122227 -0.418579 8 6 0 1.784784 -0.541771 -1.637219 9 6 0 2.782660 -1.623772 -1.226715 10 6 0 1.902196 0.195710 0.765069 11 6 0 -1.240522 0.766519 -0.832458 12 6 0 -0.823744 -1.120696 0.424751 13 6 0 -2.546046 0.160282 -0.461593 14 6 0 -2.297384 -0.965466 0.308463 15 6 0 3.769521 -1.111877 -0.204146 16 6 0 -3.831128 0.564100 -0.763611 17 6 0 -3.322919 -1.741055 0.810826 18 6 0 -4.877076 -0.210681 -0.260076 19 6 0 -4.627407 -1.343397 0.513652 20 1 0 1.396745 1.938868 -0.641087 21 1 0 0.994697 -0.985315 -2.245868 22 1 0 2.293183 0.190805 -2.275073 23 1 0 2.249707 -2.457197 -0.754899 24 1 0 3.348491 -2.017326 -2.071311 25 1 0 3.837085 0.070681 1.460050 26 1 0 -4.018385 1.444601 -1.365738 27 1 0 -3.122510 -2.620586 1.410225 28 1 0 -5.901154 0.071021 -0.473525 29 1 0 -5.461450 -1.924174 0.888818 30 1 0 0.764189 3.484865 2.248462 31 1 0 0.747602 1.929596 1.848689 32 8 0 0.375956 2.858419 1.631611 33 1 0 0.779059 3.025684 0.467065 34 8 0 1.163253 2.930266 -0.632972 35 1 0 0.362248 2.911047 -1.191344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5481879 0.2088542 0.1830725 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1766.7983110970 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1766.7707255700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00872 SCF Done: E(RwB97XD) = -1064.66864178 A.U. after 11 cycles Convg = 0.3482D-08 -V/T = 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000055381 -0.000045997 0.000035624 2 8 -0.000004095 0.000031824 -0.000012611 3 8 -0.000018982 -0.000010336 -0.000009418 4 8 0.000012969 -0.000008994 0.000002950 5 7 0.000053305 0.000065694 -0.000027908 6 7 0.000008454 0.000000819 -0.000025027 7 6 0.000079334 0.000058578 0.000171036 8 6 -0.000006273 -0.000014835 0.000006892 9 6 -0.000008095 -0.000007005 0.000009721 10 6 -0.000038635 -0.000069871 -0.000159455 11 6 -0.000018221 -0.000042172 0.000015996 12 6 0.000002682 -0.000038030 0.000036418 13 6 0.000004480 0.000004629 -0.000009880 14 6 -0.000000337 0.000002234 0.000000370 15 6 -0.000024207 0.000031429 0.000021512 16 6 -0.000002329 0.000000369 -0.000002933 17 6 0.000000434 -0.000002293 -0.000002836 18 6 -0.000002334 0.000000081 -0.000003934 19 6 -0.000000700 -0.000003861 -0.000001456 20 1 -0.000169998 0.000399905 -0.000015994 21 1 0.000000086 0.000011206 -0.000006351 22 1 0.000015763 -0.000000339 -0.000001356 23 1 0.000004635 -0.000000415 0.000001003 24 1 0.000004443 0.000004559 0.000001550 25 1 -0.000001890 -0.000007947 0.000003281 26 1 0.000000899 -0.000000155 -0.000002579 27 1 0.000000823 -0.000000610 -0.000001780 28 1 -0.000000098 -0.000000668 -0.000003700 29 1 -0.000001045 -0.000001761 -0.000003485 30 1 -0.000032997 0.000020086 -0.000003345 31 1 -0.000066820 -0.000017863 -0.000034507 32 8 0.000060973 0.000064521 -0.000080998 33 1 -0.000015905 -0.000029994 -0.000015716 34 8 0.000138187 -0.000378279 0.000136452 35 1 -0.000029888 -0.000014508 -0.000017539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399905 RMS 0.000068383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000408759 RMS 0.000035996 Search for a saddle point. Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02871 0.00008 0.00081 0.00168 0.00322 Eigenvalues --- 0.00468 0.00638 0.00650 0.00760 0.00897 Eigenvalues --- 0.00975 0.01243 0.01328 0.01442 0.01623 Eigenvalues --- 0.01644 0.01772 0.01901 0.02016 0.02330 Eigenvalues --- 0.02450 0.02596 0.02752 0.02823 0.02833 Eigenvalues --- 0.02922 0.03015 0.03306 0.03886 0.03989 Eigenvalues --- 0.04008 0.04082 0.04247 0.04567 0.04855 Eigenvalues --- 0.05090 0.05147 0.06340 0.06648 0.07122 Eigenvalues --- 0.07171 0.07439 0.08022 0.08374 0.10107 Eigenvalues --- 0.10557 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13244 0.14720 0.15365 0.15886 0.17260 Eigenvalues --- 0.18706 0.19254 0.19759 0.20269 0.21638 Eigenvalues --- 0.21906 0.22166 0.23163 0.23512 0.23661 Eigenvalues --- 0.25079 0.25240 0.25833 0.26973 0.27829 Eigenvalues --- 0.29131 0.29991 0.30989 0.32291 0.32571 Eigenvalues --- 0.33128 0.33759 0.33872 0.34302 0.35808 Eigenvalues --- 0.35879 0.36154 0.36165 0.36354 0.36474 Eigenvalues --- 0.37342 0.39131 0.40618 0.45248 0.45344 Eigenvalues --- 0.46158 0.46858 0.50076 0.52875 0.57450 Eigenvalues --- 0.59074 0.74960 0.81277 0.83459 Eigenvectors required to have negative eigenvalues: R36 R37 R2 R14 R35 1 -0.58527 0.51333 -0.37638 0.34897 0.21188 R33 A58 A56 R13 A60 1 -0.13167 -0.10276 -0.05945 -0.05736 -0.05727 RFO step: Lambda0=6.860104269D-08 Lambda=-1.92283376D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05123873 RMS(Int)= 0.00149699 Iteration 2 RMS(Cart)= 0.00216491 RMS(Int)= 0.00032829 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00032828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38414 0.00001 0.00000 -0.00075 -0.00095 2.38320 R2 2.85562 0.00006 0.00000 -0.00323 -0.00305 2.85257 R3 2.29660 0.00003 0.00000 -0.00058 -0.00061 2.29599 R4 2.27176 -0.00001 0.00000 0.00035 0.00036 2.27212 R5 2.29660 0.00002 0.00000 -0.00008 -0.00008 2.29651 R6 2.70975 -0.00002 0.00000 0.00131 0.00133 2.71108 R7 2.62220 0.00001 0.00000 0.00189 0.00191 2.62411 R8 2.67095 0.00006 0.00000 0.00044 0.00045 2.67139 R9 2.65785 0.00000 0.00000 -0.00096 -0.00105 2.65680 R10 2.59911 -0.00004 0.00000 0.00091 0.00093 2.60004 R11 1.90992 0.00000 0.00000 0.00013 0.00013 1.91005 R12 2.87421 0.00002 0.00000 0.00125 0.00120 2.87542 R13 2.64138 -0.00014 0.00000 0.00329 0.00298 2.64435 R14 3.48685 0.00000 0.00000 -0.01883 -0.01917 3.46768 R15 2.88763 -0.00001 0.00000 -0.00018 -0.00006 2.88757 R16 2.06268 0.00000 0.00000 -0.00024 -0.00024 2.06244 R17 2.07181 0.00001 0.00000 -0.00004 -0.00004 2.07177 R18 2.85441 -0.00002 0.00000 -0.00065 -0.00053 2.85388 R19 2.07117 0.00000 0.00000 -0.00007 -0.00007 2.07110 R20 2.06005 0.00000 0.00000 0.00015 0.00015 2.06021 R21 2.80893 -0.00001 0.00000 -0.00018 -0.00018 2.80875 R22 2.80879 0.00001 0.00000 0.00031 0.00030 2.80909 R23 2.61993 0.00000 0.00000 0.00000 -0.00001 2.61992 R24 2.60873 0.00000 0.00000 0.00001 0.00001 2.60873 R25 2.60866 0.00000 0.00000 0.00009 0.00009 2.60875 R26 2.63740 0.00000 0.00000 -0.00002 -0.00002 2.63738 R27 2.04659 0.00000 0.00000 0.00004 0.00004 2.04662 R28 2.63759 0.00000 0.00000 0.00000 0.00000 2.63760 R29 2.04669 0.00000 0.00000 -0.00001 -0.00001 2.04668 R30 2.63482 0.00000 0.00000 0.00009 0.00009 2.63491 R31 2.04724 0.00000 0.00000 0.00000 0.00000 2.04723 R32 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 R33 1.92479 -0.00041 0.00000 -0.00251 -0.00276 1.92203 R34 1.81617 0.00000 0.00000 -0.00035 -0.00035 1.81582 R35 1.93451 0.00004 0.00000 -0.00140 -0.00113 1.93337 R36 2.35014 -0.00011 0.00000 0.00062 0.00098 2.35111 R37 2.20928 -0.00012 0.00000 -0.00186 -0.00156 2.20772 R38 1.84552 0.00004 0.00000 -0.00239 -0.00239 1.84313 A1 2.01496 -0.00005 0.00000 0.00140 -0.00097 2.01399 A2 2.21150 0.00000 0.00000 -0.00497 -0.00490 2.20660 A3 2.12899 0.00002 0.00000 0.00347 0.00332 2.13231 A4 1.93376 -0.00002 0.00000 -0.00060 -0.00064 1.93312 A5 2.19660 0.00000 0.00000 -0.00152 -0.00182 2.19478 A6 2.02321 0.00001 0.00000 -0.00064 -0.00062 2.02258 A7 2.04091 0.00000 0.00000 -0.00228 -0.00221 2.03870 A8 2.04685 0.00001 0.00000 -0.00344 -0.00358 2.04327 A9 2.01186 0.00001 0.00000 -0.00041 -0.00044 2.01142 A10 1.80724 -0.00003 0.00000 -0.01761 -0.01776 1.78948 A11 2.07700 -0.00002 0.00000 -0.00750 -0.00754 2.06947 A12 1.85586 -0.00001 0.00000 0.01828 0.01906 1.87492 A13 1.55393 0.00004 0.00000 0.01943 0.01876 1.57269 A14 1.94025 0.00000 0.00000 0.00005 -0.00022 1.94003 A15 1.90496 0.00000 0.00000 0.00108 0.00113 1.90608 A16 1.94357 0.00000 0.00000 -0.00264 -0.00255 1.94102 A17 1.91214 0.00000 0.00000 0.00314 0.00323 1.91538 A18 1.90351 0.00000 0.00000 -0.00206 -0.00200 1.90151 A19 1.85747 0.00000 0.00000 0.00056 0.00053 1.85799 A20 1.94825 -0.00001 0.00000 -0.00531 -0.00532 1.94292 A21 1.91403 0.00000 0.00000 0.00176 0.00174 1.91577 A22 1.96757 0.00000 0.00000 0.00152 0.00154 1.96911 A23 1.85873 0.00000 0.00000 0.00164 0.00167 1.86040 A24 1.88360 0.00000 0.00000 -0.00017 -0.00019 1.88341 A25 1.88746 0.00000 0.00000 0.00072 0.00071 1.88817 A26 2.02551 0.00001 0.00000 -0.00199 -0.00116 2.02435 A27 2.22680 -0.00004 0.00000 0.00272 0.00169 2.22849 A28 2.02935 0.00004 0.00000 -0.00075 -0.00056 2.02879 A29 2.20757 0.00000 0.00000 -0.00137 -0.00134 2.20623 A30 2.21155 -0.00002 0.00000 0.00141 0.00138 2.21293 A31 1.86404 0.00001 0.00000 -0.00006 -0.00005 1.86399 A32 2.17965 0.00002 0.00000 0.00108 0.00107 2.18072 A33 2.24844 -0.00002 0.00000 -0.00098 -0.00098 2.24746 A34 1.85493 -0.00001 0.00000 -0.00014 -0.00013 1.85481 A35 1.88833 0.00000 0.00000 0.00003 0.00003 1.88835 A36 2.27014 -0.00001 0.00000 -0.00010 -0.00010 2.27003 A37 2.12469 0.00000 0.00000 0.00009 0.00009 2.12478 A38 1.88187 0.00001 0.00000 0.00032 0.00031 1.88218 A39 2.27759 0.00000 0.00000 -0.00020 -0.00020 2.27740 A40 2.12362 0.00000 0.00000 -0.00016 -0.00015 2.12347 A41 2.11586 0.00001 0.00000 -0.00087 -0.00085 2.11501 A42 2.16835 0.00000 0.00000 0.00081 0.00084 2.16919 A43 1.99857 -0.00001 0.00000 0.00016 0.00011 1.99868 A44 2.04465 0.00000 0.00000 0.00006 0.00006 2.04472 A45 2.11813 0.00000 0.00000 -0.00022 -0.00022 2.11792 A46 2.12040 0.00000 0.00000 0.00016 0.00016 2.12055 A47 2.04516 0.00000 0.00000 0.00009 0.00009 2.04525 A48 2.11787 0.00000 0.00000 -0.00002 -0.00002 2.11786 A49 2.12015 0.00000 0.00000 -0.00007 -0.00007 2.12008 A50 2.11415 0.00000 0.00000 -0.00010 -0.00010 2.11405 A51 2.08632 0.00000 0.00000 -0.00002 -0.00002 2.08630 A52 2.08271 0.00000 0.00000 0.00012 0.00012 2.08284 A53 2.11410 0.00000 0.00000 0.00002 0.00002 2.11411 A54 2.08640 0.00000 0.00000 0.00005 0.00005 2.08645 A55 2.08269 0.00000 0.00000 -0.00007 -0.00006 2.08262 A56 2.76039 0.00004 0.00000 0.01308 0.01188 2.77227 A57 1.88457 0.00003 0.00000 0.01105 0.01130 1.89587 A58 1.96320 0.00002 0.00000 0.01532 0.01535 1.97856 A59 1.77514 -0.00004 0.00000 0.00026 -0.00038 1.77476 A60 1.73379 0.00005 0.00000 -0.00189 -0.00360 1.73018 A61 1.73586 -0.00003 0.00000 0.00556 0.00613 1.74199 A62 1.84424 -0.00002 0.00000 -0.00261 -0.00250 1.84174 A63 3.04533 0.00002 0.00000 -0.00387 -0.00528 3.04005 A64 2.92788 0.00000 0.00000 -0.01040 -0.01138 2.91651 A65 3.37500 0.00004 0.00000 0.00901 0.00956 3.38455 A66 3.17770 -0.00001 0.00000 -0.00475 -0.00424 3.17346 D1 2.29880 0.00002 0.00000 0.11797 0.11747 2.41628 D2 -0.78101 0.00003 0.00000 0.11838 0.11818 -0.66283 D3 -2.25233 0.00000 0.00000 -0.13469 -0.13473 -2.38706 D4 -0.23832 -0.00001 0.00000 -0.11564 -0.11579 -0.35411 D5 -1.46510 0.00000 0.00000 0.02274 0.02249 -1.44261 D6 2.23762 0.00001 0.00000 0.04467 0.04435 2.28197 D7 0.57212 -0.00002 0.00000 0.03134 0.03191 0.60403 D8 1.51973 0.00000 0.00000 0.00447 0.00422 1.52395 D9 -1.06073 0.00001 0.00000 0.02639 0.02608 -1.03465 D10 -2.72623 -0.00003 0.00000 0.01307 0.01364 -2.71259 D11 -0.08727 0.00000 0.00000 -0.00787 -0.00784 -0.09512 D12 3.04719 0.00000 0.00000 -0.00964 -0.00960 3.03759 D13 -3.08674 0.00000 0.00000 0.00833 0.00832 -3.07842 D14 0.04773 0.00000 0.00000 0.00656 0.00656 0.05429 D15 0.05720 -0.00001 0.00000 0.00653 0.00656 0.06376 D16 -3.06673 0.00000 0.00000 0.00883 0.00887 -3.05786 D17 3.06451 -0.00001 0.00000 -0.00956 -0.00956 3.05494 D18 -0.05942 0.00000 0.00000 -0.00725 -0.00725 -0.06667 D19 2.70277 -0.00001 0.00000 -0.01763 -0.01728 2.68548 D20 -0.49341 -0.00001 0.00000 -0.01787 -0.01782 -0.51123 D21 -0.20450 0.00000 0.00000 0.00546 0.00572 -0.19878 D22 2.88251 -0.00001 0.00000 0.00522 0.00519 2.88769 D23 -3.02288 0.00000 0.00000 0.02046 0.02044 -3.00244 D24 0.08959 -0.00001 0.00000 0.02408 0.02414 0.11374 D25 -0.11772 -0.00001 0.00000 -0.00264 -0.00257 -0.12029 D26 2.99475 -0.00001 0.00000 0.00098 0.00114 2.99588 D27 -2.04695 -0.00001 0.00000 0.04390 0.04391 -2.00303 D28 0.06420 0.00000 0.00000 0.04857 0.04856 0.11275 D29 2.10979 0.00000 0.00000 0.04836 0.04839 2.15818 D30 0.51202 -0.00001 0.00000 0.02353 0.02369 0.53571 D31 2.62317 -0.00001 0.00000 0.02819 0.02833 2.65150 D32 -1.61443 -0.00001 0.00000 0.02799 0.02817 -1.58626 D33 2.22567 0.00003 0.00000 0.05510 0.05490 2.28057 D34 -1.94637 0.00003 0.00000 0.05976 0.05954 -1.88683 D35 0.09923 0.00003 0.00000 0.05956 0.05938 0.15860 D36 -0.48819 0.00001 0.00000 -0.02930 -0.02960 -0.51779 D37 2.71530 0.00001 0.00000 -0.02885 -0.02887 2.68643 D38 -3.05840 0.00001 0.00000 -0.00841 -0.00878 -3.06718 D39 0.14509 0.00001 0.00000 -0.00795 -0.00805 0.13703 D40 1.33644 0.00000 0.00000 -0.03951 -0.04029 1.29615 D41 -1.74326 0.00000 0.00000 -0.03906 -0.03956 -1.78283 D42 0.23598 -0.00002 0.00000 0.06548 0.06563 0.30160 D43 2.40337 -0.00003 0.00000 0.06136 0.06146 2.46482 D44 -1.78498 -0.00004 0.00000 0.06258 0.06316 -1.72182 D45 -0.87436 0.00000 0.00000 -0.01589 -0.01593 -0.89029 D46 1.18129 0.00000 0.00000 -0.01599 -0.01602 1.16527 D47 -2.99791 0.00000 0.00000 -0.01285 -0.01288 -3.01078 D48 -2.98128 0.00000 0.00000 -0.01935 -0.01935 -3.00063 D49 -0.92563 0.00000 0.00000 -0.01945 -0.01944 -0.94507 D50 1.17836 0.00000 0.00000 -0.01631 -0.01630 1.16207 D51 1.27524 0.00000 0.00000 -0.02062 -0.02066 1.25458 D52 -2.95229 0.00000 0.00000 -0.02072 -0.02075 -2.97304 D53 -0.84831 0.00000 0.00000 -0.01758 -0.01760 -0.86591 D54 -2.56976 -0.00001 0.00000 -0.00399 -0.00399 -2.57375 D55 0.60195 0.00000 0.00000 -0.00771 -0.00779 0.59416 D56 1.62482 -0.00001 0.00000 -0.00415 -0.00412 1.62069 D57 -1.48665 0.00000 0.00000 -0.00786 -0.00793 -1.49458 D58 -0.39837 -0.00001 0.00000 -0.00572 -0.00569 -0.40406 D59 2.77335 0.00000 0.00000 -0.00943 -0.00950 2.76385 D60 3.11841 0.00000 0.00000 -0.00498 -0.00497 3.11344 D61 -0.03150 0.00000 0.00000 -0.00390 -0.00390 -0.03540 D62 -0.01604 0.00000 0.00000 -0.00319 -0.00319 -0.01922 D63 3.11723 0.00000 0.00000 -0.00211 -0.00211 3.11512 D64 -3.07518 0.00001 0.00000 0.00748 0.00749 -3.06769 D65 0.05086 0.00001 0.00000 0.00497 0.00498 0.05584 D66 0.04781 0.00000 0.00000 0.00508 0.00509 0.05290 D67 -3.10933 0.00000 0.00000 0.00258 0.00258 -3.10676 D68 -0.01972 0.00000 0.00000 -0.00120 -0.00120 -0.02092 D69 3.13577 0.00000 0.00000 0.00104 0.00104 3.13681 D70 3.12936 0.00000 0.00000 -0.00217 -0.00217 3.12719 D71 0.00166 0.00000 0.00000 0.00007 0.00008 0.00174 D72 -3.13243 0.00000 0.00000 -0.00109 -0.00109 -3.13352 D73 0.00928 0.00000 0.00000 -0.00082 -0.00082 0.00846 D74 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 D75 3.14158 0.00000 0.00000 0.00038 0.00038 -3.14123 D76 -3.12651 0.00000 0.00000 0.00262 0.00262 -3.12389 D77 0.01527 0.00000 0.00000 0.00227 0.00227 0.01754 D78 -0.00232 0.00000 0.00000 -0.00018 -0.00019 -0.00250 D79 3.13946 0.00000 0.00000 -0.00054 -0.00054 3.13893 D80 -0.00062 0.00000 0.00000 -0.00019 -0.00019 -0.00081 D81 -3.14159 0.00000 0.00000 0.00010 0.00010 -3.14149 D82 3.14086 0.00000 0.00000 -0.00046 -0.00046 3.14040 D83 -0.00012 0.00000 0.00000 -0.00017 -0.00017 -0.00029 D84 0.00155 0.00000 0.00000 0.00011 0.00011 0.00166 D85 -3.14123 0.00000 0.00000 -0.00018 -0.00018 -3.14141 D86 -3.14023 0.00000 0.00000 0.00046 0.00046 -3.13977 D87 0.00018 0.00000 0.00000 0.00017 0.00017 0.00035 D88 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00003 D89 -3.14052 0.00000 0.00000 0.00037 0.00037 -3.14015 D90 3.14087 0.00000 0.00000 -0.00020 -0.00020 3.14066 D91 0.00046 0.00000 0.00000 0.00008 0.00009 0.00054 D92 0.90944 -0.00004 0.00000 -0.12268 -0.12278 0.78666 D93 -0.97112 -0.00002 0.00000 -0.12079 -0.12073 -1.09186 D94 2.19857 0.00003 0.00000 0.10859 0.10850 2.30707 D95 -2.32678 0.00001 0.00000 0.11221 0.11209 -2.21469 D96 0.21203 0.00001 0.00000 0.08697 0.08660 0.29863 D97 1.96986 -0.00001 0.00000 0.09059 0.09019 2.06005 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.416613 0.001800 NO RMS Displacement 0.051694 0.001200 NO Predicted change in Energy=-1.112342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.605903 0.662774 1.851858 2 8 0 -1.059614 1.726496 -1.562652 3 8 0 -0.157304 -1.951148 1.011169 4 8 0 4.894183 -1.592898 -0.179625 5 7 0 -0.230285 0.005060 -0.237485 6 7 0 3.284451 -0.226242 0.621829 7 6 0 1.183652 0.138853 -0.440160 8 6 0 1.776215 -0.548374 -1.661582 9 6 0 2.734401 -1.666851 -1.254415 10 6 0 1.950489 0.204777 0.728490 11 6 0 -1.225022 0.764968 -0.838569 12 6 0 -0.789727 -1.084338 0.468644 13 6 0 -2.524832 0.167517 -0.435189 14 6 0 -2.265019 -0.934192 0.365337 15 6 0 3.753929 -1.178977 -0.252779 16 6 0 -3.814074 0.558994 -0.735743 17 6 0 -3.283269 -1.697061 0.901020 18 6 0 -4.852681 -0.202919 -0.198536 19 6 0 -4.591858 -1.311589 0.605821 20 1 0 1.382495 1.947645 -0.676837 21 1 0 0.968357 -0.958345 -2.270211 22 1 0 2.312393 0.165836 -2.297478 23 1 0 2.176230 -2.473335 -0.765342 24 1 0 3.273318 -2.091325 -2.101739 25 1 0 3.893503 0.030106 1.386659 26 1 0 -4.009728 1.420581 -1.362109 27 1 0 -3.074309 -2.558176 1.523775 28 1 0 -5.879646 0.069796 -0.409759 29 1 0 -5.420400 -1.883137 1.006491 30 1 0 0.586006 3.444368 2.227478 31 1 0 0.734942 1.894939 1.809042 32 8 0 0.298328 2.792185 1.583109 33 1 0 0.735690 3.003964 0.437776 34 8 0 1.153978 2.938403 -0.651076 35 1 0 0.370773 2.943443 -1.232329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.460422 0.000000 3 O 3.263165 4.578623 0.000000 4 O 4.475239 6.955490 5.202293 0.000000 5 N 2.858239 2.325338 2.321898 5.368146 0.000000 6 N 2.262928 5.239852 3.869439 2.258609 3.625643 7 C 2.388752 2.968643 2.876217 4.103033 1.434641 8 C 3.720235 3.636860 3.584671 3.606792 2.521980 9 C 4.043464 5.099448 3.684516 2.413565 3.552295 10 C 1.261133 4.077461 3.028318 3.566741 2.393485 11 C 3.906787 1.214987 3.455263 6.590782 1.388620 12 C 3.271808 3.478475 1.202353 5.743320 1.413641 13 C 4.747508 2.418358 3.490828 7.629296 2.308772 14 C 4.443432 3.499916 2.427707 7.210066 2.320718 15 C 3.526409 5.773018 4.182290 1.215262 4.156457 16 C 6.006879 3.103850 4.767020 8.987415 3.660416 17 C 5.511526 4.768131 3.138208 8.249204 3.676156 18 C 6.831314 4.468872 5.154246 9.845494 4.627236 19 C 6.622912 5.138967 4.498734 9.522659 4.633363 20 H 2.845190 2.607197 4.518953 5.011448 2.562758 21 H 4.475037 3.438267 3.608355 4.492807 2.548895 22 H 4.238286 3.787620 4.639846 3.774133 3.276375 23 H 4.124342 5.361435 2.978935 2.916419 3.494624 24 H 5.098654 5.800058 4.634546 2.563231 4.488375 25 H 2.418635 6.009122 4.524976 2.467539 4.432167 26 H 6.514535 2.972705 5.642887 9.474120 4.189590 27 H 5.690918 5.651854 3.023271 8.205498 4.214344 28 H 7.842192 5.225565 6.232852 10.903802 5.652358 29 H 7.520987 6.216623 5.263537 10.386613 5.661277 30 H 2.986393 4.474845 5.580637 7.051850 4.309433 31 H 1.509515 3.823235 4.028038 5.780924 2.948148 32 O 2.513238 3.588247 4.799367 6.592273 3.370765 33 H 2.870203 2.976030 5.067480 6.229397 3.222190 34 O 3.412829 2.683221 5.328248 5.894412 3.269823 35 H 4.029790 1.906851 5.410099 6.492135 3.159918 6 7 8 9 10 6 N 0.000000 7 C 2.382115 0.000000 8 C 2.755451 1.521606 0.000000 9 C 2.428621 2.515632 1.528037 0.000000 10 C 1.405919 1.399331 2.511982 2.837150 0.000000 11 C 4.842583 2.520409 3.377816 4.665159 3.585159 12 C 4.166380 2.493260 3.377748 3.965821 3.039428 13 C 5.917779 3.708598 4.529409 5.629882 4.624288 14 C 5.600321 3.700485 4.537492 5.306091 4.381740 15 C 1.375882 2.894497 2.508733 1.510210 2.475895 16 C 7.269707 5.024057 5.773627 6.935844 5.958157 17 C 6.736186 5.012258 5.786605 6.392118 5.571264 18 C 8.178414 6.050827 6.797213 7.798833 6.878133 19 C 7.950753 6.046022 6.802644 7.567085 6.716898 20 H 3.166979 1.835016 2.711983 3.902029 2.309795 21 H 3.776793 2.144594 1.091394 2.157020 3.362982 22 H 3.101770 2.173572 1.096333 2.150537 3.047781 23 H 2.863883 2.813269 2.160726 1.095976 3.074863 24 H 3.300982 3.478684 2.194482 1.090214 3.877133 25 H 1.010754 3.269922 3.756238 3.346409 2.058883 26 H 7.736477 5.428076 6.119118 7.418026 6.432183 27 H 6.832661 5.409366 6.141123 6.500302 5.789213 28 H 9.226727 7.063701 7.782121 8.827865 7.913587 29 H 8.869481 7.056539 7.790473 8.465179 7.665942 30 H 4.830434 4.289511 5.699419 6.547041 3.821483 31 H 3.522624 2.888614 4.370270 5.105777 2.345591 32 O 4.353377 3.452186 4.885847 5.819708 3.186642 33 H 4.118773 3.029901 4.255479 5.354892 3.065241 34 O 4.021714 2.807641 3.683194 4.906131 3.163913 35 H 4.687679 3.025563 3.788445 5.180931 3.720297 11 12 13 14 15 11 C 0.000000 12 C 2.306127 0.000000 13 C 1.486328 2.322637 0.000000 14 C 2.327688 1.486507 1.386401 0.000000 15 C 5.376991 4.601545 6.424108 6.055553 0.000000 16 C 2.599266 3.646609 1.380482 2.416930 7.780004 17 C 3.650225 2.603868 2.416057 1.380492 7.149952 18 C 3.808721 4.210655 2.368989 2.747491 8.661949 19 C 4.211168 3.811386 2.746643 2.369481 8.390884 20 H 2.867757 3.901743 4.300519 4.763977 3.947061 21 H 3.135334 3.257002 4.103321 4.171501 3.446466 22 H 3.873072 4.340221 5.183327 5.408637 2.840306 23 H 4.696860 3.499849 5.402138 4.834470 2.104095 24 H 5.476228 4.912151 6.441918 6.172407 2.117078 25 H 5.629473 4.900754 6.673308 6.316674 2.041842 26 H 2.908351 4.471541 2.152735 3.401916 8.262123 27 H 4.477033 2.916302 3.401304 2.152732 7.189101 28 H 4.725745 5.292532 3.356333 3.830704 9.715444 29 H 5.293194 4.729745 3.829874 3.356784 9.287083 30 H 4.456417 5.049289 5.244508 5.546864 6.128844 31 H 3.482548 3.605187 4.318181 4.368986 4.776437 32 O 3.506384 4.177718 4.351166 4.683973 5.575104 33 H 3.238294 4.363721 4.408912 4.951624 5.204193 34 O 3.227788 4.605888 4.610647 5.264944 4.885817 35 H 2.728986 4.523615 4.089710 4.953382 5.422141 16 17 18 19 20 16 C 0.000000 17 C 2.837346 0.000000 18 C 1.395639 2.429925 0.000000 19 C 2.429778 1.395757 1.394334 0.000000 20 H 5.379233 6.127224 6.612951 6.925368 0.000000 21 H 5.246765 5.355253 6.224708 6.269955 3.339930 22 H 6.334602 6.709114 7.475281 7.634174 2.581866 23 H 6.714137 5.760686 7.408215 7.002626 4.492540 24 H 7.689035 7.222246 8.556876 8.354632 4.681756 25 H 8.011932 7.397636 8.891731 8.626194 3.773610 26 H 1.083027 3.920356 2.168000 3.417071 5.461087 27 H 3.920386 1.083055 3.417045 2.167851 6.708818 28 H 2.147597 3.403102 1.083350 2.144300 7.505755 29 H 3.402891 2.147807 2.144185 1.083368 7.986731 30 H 6.038772 6.570013 6.983378 7.215204 3.362978 31 H 5.380913 5.465619 6.297056 6.332801 2.569377 32 O 5.222649 5.783288 6.219148 6.458326 2.644999 33 H 5.296732 6.202118 6.474479 6.858207 1.666292 34 O 5.509110 6.601946 6.793574 7.256504 1.017096 35 H 4.842018 6.279927 6.184884 6.790567 1.524391 21 22 23 24 25 21 H 0.000000 22 H 1.752416 0.000000 23 H 2.453321 3.054702 0.000000 24 H 2.573883 2.460988 1.770732 0.000000 25 H 4.786045 4.011383 3.721204 4.129652 0.000000 26 H 5.591535 6.512950 7.333812 8.119316 8.482347 27 H 5.770350 7.144143 5.728475 7.324935 7.434273 28 H 7.170321 8.407272 8.455241 9.555626 9.936959 29 H 7.239353 8.655091 7.822820 9.234997 9.515977 30 H 6.305496 5.848454 6.819458 7.523807 4.827390 31 H 4.983575 4.726696 5.271299 6.134155 3.692224 32 O 5.418809 5.100306 6.063617 6.802745 4.537946 33 H 4.804916 4.245301 5.789944 6.233030 4.440269 34 O 4.223825 3.426324 5.508627 5.647494 4.485037 35 H 4.081453 3.552399 5.728808 5.876184 5.268421 26 27 28 29 30 26 H 0.000000 27 H 5.003384 0.000000 28 H 2.495633 4.302872 0.000000 29 H 4.302885 2.495476 2.455732 0.000000 30 H 6.172651 7.065667 7.755477 8.120963 0.000000 31 H 5.726527 5.867028 7.211588 7.266786 1.611831 32 O 5.395828 6.324917 7.039197 7.409114 0.960892 33 H 5.316548 6.828828 7.286311 7.880650 1.849161 34 O 5.428923 7.267790 7.599935 8.319689 2.977359 35 H 4.639476 7.052129 6.928363 7.864215 3.502501 31 32 33 34 35 31 H 0.000000 32 O 1.023097 0.000000 33 H 1.763606 1.244156 0.000000 34 O 2.704919 2.396894 1.168273 0.000000 35 H 3.237579 2.820429 1.710578 0.975341 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.555075 0.653271 1.891384 2 8 0 -1.073720 1.746716 -1.542154 3 8 0 -0.151878 -1.970007 0.967819 4 8 0 4.911095 -1.505784 -0.134296 5 7 0 -0.237235 0.010929 -0.240411 6 7 0 3.266938 -0.182409 0.669906 7 6 0 1.177327 0.171591 -0.417604 8 6 0 1.800055 -0.479913 -1.643588 9 6 0 2.769881 -1.591347 -1.244781 10 6 0 1.924616 0.224864 0.764279 11 6 0 -1.234719 0.767467 -0.841195 12 6 0 -0.789800 -1.102060 0.433613 13 6 0 -2.530756 0.140862 -0.471296 14 6 0 -2.265550 -0.973350 0.309925 15 6 0 3.765522 -1.108678 -0.216938 16 6 0 -3.821356 0.517992 -0.784113 17 6 0 -3.279468 -1.763631 0.813099 18 6 0 -4.855666 -0.271691 -0.279720 19 6 0 -4.589396 -1.392926 0.505200 20 1 0 1.350303 1.987960 -0.612968 21 1 0 1.008611 -0.889691 -2.273540 22 1 0 2.334386 0.256154 -2.255668 23 1 0 2.217365 -2.416882 -0.781766 24 1 0 3.328838 -1.989014 -2.092128 25 1 0 3.859691 0.067299 1.449595 26 1 0 -4.021225 1.389484 -1.395262 27 1 0 -3.066248 -2.634361 1.420860 28 1 0 -5.883516 -0.010990 -0.501544 29 1 0 -5.414665 -1.986047 0.880465 30 1 0 0.484172 3.409579 2.309093 31 1 0 0.664899 1.871990 1.860586 32 8 0 0.217288 2.766749 1.646631 33 1 0 0.668994 3.009832 0.513142 34 8 0 1.105273 2.974165 -0.570024 35 1 0 0.331276 2.979062 -1.163485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5492928 0.2101296 0.1846178 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1769.9520582935 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1769.9243014618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00869 SCF Done: E(RwB97XD) = -1064.66855353 A.U. after 12 cycles Convg = 0.6644D-08 -V/T = 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000294613 -0.000550966 -0.000406332 2 8 0.000044829 -0.000265728 0.000244182 3 8 0.000079378 0.000184210 0.000018133 4 8 -0.000083085 0.000076774 -0.000002502 5 7 -0.000234114 -0.000316441 0.000155167 6 7 -0.000063968 0.000173820 0.000183553 7 6 -0.000208970 -0.000353187 -0.000503612 8 6 0.000027029 0.000025578 0.000010534 9 6 0.000001288 0.000058105 -0.000019966 10 6 0.000148220 0.000405876 0.000525278 11 6 0.000088400 0.000358152 -0.000123959 12 6 0.000029959 0.000135744 -0.000258879 13 6 -0.000024656 -0.000018446 0.000066883 14 6 -0.000001202 -0.000000143 0.000005161 15 6 0.000152030 -0.000120724 -0.000125783 16 6 0.000010355 -0.000016462 -0.000005002 17 6 -0.000001311 -0.000003273 -0.000002773 18 6 0.000026245 -0.000018761 0.000011489 19 6 0.000008162 0.000020868 -0.000010183 20 1 0.001089619 -0.002126126 0.000316458 21 1 -0.000003138 -0.000047689 0.000042416 22 1 -0.000107361 -0.000011361 0.000002439 23 1 -0.000007995 -0.000012839 -0.000043494 24 1 -0.000002202 -0.000003165 0.000001421 25 1 0.000004974 0.000012764 0.000011098 26 1 -0.000003612 -0.000004132 0.000005143 27 1 -0.000000227 -0.000002975 0.000003384 28 1 -0.000002194 -0.000005967 0.000004944 29 1 0.000004741 -0.000003626 0.000004651 30 1 0.000355760 -0.000213327 -0.000092645 31 1 0.000705868 -0.000514416 0.000507009 32 8 -0.000875950 0.001036131 -0.000543403 33 1 -0.000064257 -0.000070079 0.000311444 34 8 -0.001004407 0.002160005 -0.000432221 35 1 0.000206404 0.000031805 0.000139969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160005 RMS 0.000406734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002251784 RMS 0.000197134 Search for a saddle point. Step number 6 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02866 0.00017 0.00132 0.00168 0.00323 Eigenvalues --- 0.00465 0.00620 0.00654 0.00759 0.00898 Eigenvalues --- 0.00978 0.01240 0.01328 0.01443 0.01626 Eigenvalues --- 0.01649 0.01772 0.01901 0.02016 0.02330 Eigenvalues --- 0.02439 0.02596 0.02743 0.02825 0.02834 Eigenvalues --- 0.02924 0.03015 0.03306 0.03884 0.03988 Eigenvalues --- 0.04008 0.04078 0.04242 0.04568 0.04847 Eigenvalues --- 0.05089 0.05144 0.06335 0.06648 0.07123 Eigenvalues --- 0.07172 0.07439 0.08021 0.08375 0.10107 Eigenvalues --- 0.10557 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13251 0.14729 0.15366 0.15888 0.17270 Eigenvalues --- 0.18706 0.19254 0.19760 0.20266 0.21639 Eigenvalues --- 0.21907 0.22151 0.23163 0.23502 0.23659 Eigenvalues --- 0.25079 0.25241 0.25833 0.26970 0.27830 Eigenvalues --- 0.29132 0.30072 0.30988 0.32291 0.32571 Eigenvalues --- 0.33127 0.33757 0.33870 0.34301 0.35808 Eigenvalues --- 0.35879 0.36155 0.36165 0.36355 0.36477 Eigenvalues --- 0.37339 0.39132 0.40618 0.45249 0.45344 Eigenvalues --- 0.46158 0.46858 0.50076 0.52875 0.57451 Eigenvalues --- 0.59044 0.74958 0.81276 0.83457 Eigenvectors required to have negative eigenvalues: R36 R37 R2 R14 R35 1 -0.58421 0.51371 -0.37249 0.35294 0.20937 R33 A58 A56 R13 D36 1 -0.13241 -0.10332 -0.06166 -0.05789 0.05695 RFO step: Lambda0=7.499098159D-08 Lambda=-1.78142983D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04187939 RMS(Int)= 0.00102457 Iteration 2 RMS(Cart)= 0.00150809 RMS(Int)= 0.00019099 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00019098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38320 -0.00032 0.00000 0.00053 0.00033 2.38352 R2 2.85257 0.00016 0.00000 0.00263 0.00265 2.85522 R3 2.29599 -0.00035 0.00000 -0.00005 -0.00006 2.29593 R4 2.27212 -0.00008 0.00000 -0.00011 -0.00011 2.27201 R5 2.29651 -0.00010 0.00000 -0.00011 -0.00011 2.29640 R6 2.71108 0.00000 0.00000 -0.00100 -0.00099 2.71009 R7 2.62411 -0.00011 0.00000 -0.00109 -0.00108 2.62303 R8 2.67139 -0.00042 0.00000 -0.00123 -0.00123 2.67017 R9 2.65680 -0.00006 0.00000 0.00032 0.00027 2.65707 R10 2.60004 0.00018 0.00000 -0.00014 -0.00013 2.59991 R11 1.91005 0.00002 0.00000 -0.00007 -0.00007 1.90998 R12 2.87542 -0.00010 0.00000 -0.00074 -0.00077 2.87465 R13 2.64435 0.00017 0.00000 -0.00149 -0.00170 2.64266 R14 3.46768 0.00002 0.00000 0.00347 0.00335 3.47103 R15 2.88757 -0.00001 0.00000 -0.00019 -0.00011 2.88746 R16 2.06244 0.00000 0.00000 0.00012 0.00012 2.06255 R17 2.07177 -0.00006 0.00000 -0.00002 -0.00002 2.07175 R18 2.85388 0.00008 0.00000 0.00031 0.00038 2.85427 R19 2.07110 0.00000 0.00000 0.00003 0.00003 2.07113 R20 2.06021 0.00000 0.00000 -0.00013 -0.00013 2.06008 R21 2.80875 0.00007 0.00000 0.00042 0.00042 2.80917 R22 2.80909 -0.00006 0.00000 -0.00017 -0.00018 2.80891 R23 2.61992 -0.00002 0.00000 0.00005 0.00003 2.61995 R24 2.60873 -0.00002 0.00000 -0.00002 -0.00002 2.60871 R25 2.60875 -0.00002 0.00000 -0.00008 -0.00008 2.60867 R26 2.63738 0.00000 0.00000 0.00001 0.00001 2.63739 R27 2.04662 -0.00001 0.00000 -0.00003 -0.00003 2.04660 R28 2.63760 -0.00003 0.00000 -0.00003 -0.00003 2.63757 R29 2.04668 0.00000 0.00000 0.00001 0.00001 2.04668 R30 2.63491 -0.00002 0.00000 -0.00009 -0.00009 2.63482 R31 2.04723 0.00000 0.00000 0.00000 0.00000 2.04724 R32 2.04727 0.00000 0.00000 -0.00001 -0.00001 2.04726 R33 1.92203 0.00225 0.00000 0.00590 0.00586 1.92789 R34 1.81582 -0.00010 0.00000 0.00035 0.00035 1.81617 R35 1.93337 0.00105 0.00000 0.00230 0.00238 1.93575 R36 2.35111 -0.00023 0.00000 -0.00306 -0.00282 2.34830 R37 2.20772 0.00007 0.00000 0.00164 0.00187 2.20958 R38 1.84313 -0.00025 0.00000 0.00065 0.00065 1.84378 A1 2.01399 0.00015 0.00000 0.00225 0.00060 2.01459 A2 2.20660 0.00009 0.00000 0.00351 0.00353 2.21013 A3 2.13231 -0.00018 0.00000 -0.00219 -0.00229 2.13002 A4 1.93312 0.00010 0.00000 0.00091 0.00088 1.93400 A5 2.19478 -0.00003 0.00000 0.00093 0.00077 2.19554 A6 2.02258 0.00001 0.00000 0.00059 0.00061 2.02319 A7 2.03870 0.00003 0.00000 0.00140 0.00146 2.04016 A8 2.04327 0.00011 0.00000 0.00296 0.00291 2.04619 A9 2.01142 -0.00022 0.00000 -0.00081 -0.00081 2.01061 A10 1.78948 0.00011 0.00000 0.01396 0.01386 1.80334 A11 2.06947 0.00012 0.00000 0.00493 0.00490 2.07437 A12 1.87492 -0.00007 0.00000 -0.01652 -0.01609 1.85883 A13 1.57269 -0.00009 0.00000 -0.00942 -0.00977 1.56292 A14 1.94003 -0.00003 0.00000 0.00017 0.00003 1.94005 A15 1.90608 0.00003 0.00000 -0.00067 -0.00065 1.90544 A16 1.94102 -0.00004 0.00000 0.00139 0.00145 1.94247 A17 1.91538 0.00000 0.00000 -0.00191 -0.00187 1.91351 A18 1.90151 0.00004 0.00000 0.00119 0.00123 1.90274 A19 1.85799 -0.00001 0.00000 -0.00023 -0.00025 1.85774 A20 1.94292 0.00002 0.00000 0.00335 0.00336 1.94628 A21 1.91577 0.00000 0.00000 -0.00127 -0.00128 1.91449 A22 1.96911 -0.00001 0.00000 -0.00094 -0.00093 1.96818 A23 1.86040 -0.00001 0.00000 -0.00116 -0.00114 1.85925 A24 1.88341 0.00002 0.00000 0.00028 0.00027 1.88368 A25 1.88817 -0.00001 0.00000 -0.00036 -0.00036 1.88781 A26 2.02435 0.00001 0.00000 0.00099 0.00151 2.02586 A27 2.22849 0.00005 0.00000 -0.00114 -0.00180 2.22669 A28 2.02879 -0.00006 0.00000 0.00021 0.00035 2.02914 A29 2.20623 -0.00007 0.00000 0.00079 0.00080 2.20703 A30 2.21293 0.00014 0.00000 -0.00042 -0.00044 2.21249 A31 1.86399 -0.00007 0.00000 -0.00036 -0.00035 1.86363 A32 2.18072 -0.00020 0.00000 -0.00077 -0.00078 2.17993 A33 2.24746 0.00013 0.00000 0.00071 0.00070 2.24816 A34 1.85481 0.00007 0.00000 0.00011 0.00013 1.85494 A35 1.88835 -0.00004 0.00000 -0.00003 -0.00003 1.88832 A36 2.27003 0.00006 0.00000 0.00015 0.00016 2.27019 A37 2.12478 -0.00002 0.00000 -0.00013 -0.00013 2.12465 A38 1.88218 -0.00006 0.00000 -0.00020 -0.00021 1.88197 A39 2.27740 0.00002 0.00000 0.00009 0.00009 2.27749 A40 2.12347 0.00004 0.00000 0.00015 0.00015 2.12362 A41 2.11501 -0.00005 0.00000 0.00045 0.00046 2.11547 A42 2.16919 0.00003 0.00000 -0.00034 -0.00033 2.16886 A43 1.99868 0.00002 0.00000 -0.00018 -0.00020 1.99848 A44 2.04472 -0.00001 0.00000 -0.00002 -0.00002 2.04470 A45 2.11792 0.00001 0.00000 0.00019 0.00019 2.11810 A46 2.12055 0.00000 0.00000 -0.00017 -0.00017 2.12038 A47 2.04525 -0.00002 0.00000 -0.00006 -0.00006 2.04518 A48 2.11786 0.00001 0.00000 0.00002 0.00002 2.11788 A49 2.12008 0.00001 0.00000 0.00004 0.00005 2.12013 A50 2.11405 0.00002 0.00000 0.00009 0.00009 2.11414 A51 2.08630 0.00000 0.00000 0.00002 0.00002 2.08632 A52 2.08284 -0.00002 0.00000 -0.00011 -0.00011 2.08273 A53 2.11411 0.00000 0.00000 -0.00003 -0.00003 2.11408 A54 2.08645 -0.00001 0.00000 -0.00003 -0.00003 2.08642 A55 2.08262 0.00001 0.00000 0.00006 0.00006 2.08269 A56 2.77227 -0.00016 0.00000 -0.00026 -0.00073 2.77153 A57 1.89587 -0.00021 0.00000 -0.01093 -0.01086 1.88501 A58 1.97856 -0.00016 0.00000 -0.01481 -0.01483 1.96373 A59 1.77476 0.00013 0.00000 0.00017 -0.00031 1.77445 A60 1.73018 -0.00013 0.00000 0.00461 0.00397 1.73415 A61 1.74199 0.00013 0.00000 -0.00389 -0.00366 1.73833 A62 1.84174 0.00003 0.00000 0.00253 0.00258 1.84432 A63 3.04005 -0.00016 0.00000 0.00521 0.00433 3.04437 A64 2.91651 0.00007 0.00000 0.01261 0.01222 2.92873 A65 3.38455 -0.00013 0.00000 -0.00784 -0.00739 3.37717 A66 3.17346 -0.00005 0.00000 0.00302 0.00334 3.17680 D1 2.41628 -0.00029 0.00000 -0.09599 -0.09625 2.32002 D2 -0.66283 -0.00028 0.00000 -0.09727 -0.09736 -0.76019 D3 -2.38706 0.00021 0.00000 0.11590 0.11586 -2.27121 D4 -0.35411 0.00007 0.00000 0.09719 0.09702 -0.25708 D5 -1.44261 -0.00005 0.00000 -0.02213 -0.02227 -1.46489 D6 2.28197 -0.00011 0.00000 -0.03538 -0.03555 2.24643 D7 0.60403 -0.00001 0.00000 -0.03139 -0.03108 0.57295 D8 1.52395 0.00000 0.00000 -0.00473 -0.00487 1.51908 D9 -1.03465 -0.00005 0.00000 -0.01798 -0.01814 -1.05279 D10 -2.71259 0.00005 0.00000 -0.01398 -0.01367 -2.72626 D11 -0.09512 0.00000 0.00000 0.00910 0.00912 -0.08600 D12 3.03759 0.00001 0.00000 0.01015 0.01017 3.04776 D13 -3.07842 -0.00003 0.00000 -0.00633 -0.00634 -3.08476 D14 0.05429 -0.00002 0.00000 -0.00529 -0.00529 0.04900 D15 0.06376 0.00002 0.00000 -0.00664 -0.00662 0.05713 D16 -3.05786 -0.00004 0.00000 -0.00909 -0.00907 -3.06693 D17 3.05494 0.00007 0.00000 0.00862 0.00861 3.06356 D18 -0.06667 0.00002 0.00000 0.00616 0.00616 -0.06051 D19 2.68548 0.00007 0.00000 0.00884 0.00904 2.69452 D20 -0.51123 0.00007 0.00000 0.00992 0.00993 -0.50130 D21 -0.19878 0.00002 0.00000 -0.00491 -0.00476 -0.20353 D22 2.88769 0.00001 0.00000 -0.00383 -0.00386 2.88383 D23 -3.00244 -0.00004 0.00000 -0.01310 -0.01311 -3.01555 D24 0.11374 -0.00003 0.00000 -0.01587 -0.01584 0.09790 D25 -0.12029 0.00002 0.00000 0.00066 0.00069 -0.11960 D26 2.99588 0.00002 0.00000 -0.00212 -0.00203 2.99385 D27 -2.00303 0.00004 0.00000 -0.02853 -0.02852 -2.03156 D28 0.11275 0.00004 0.00000 -0.03126 -0.03126 0.08149 D29 2.15818 0.00003 0.00000 -0.03113 -0.03112 2.12706 D30 0.53571 -0.00002 0.00000 -0.01681 -0.01672 0.51899 D31 2.65150 -0.00002 0.00000 -0.01954 -0.01947 2.63203 D32 -1.58626 -0.00003 0.00000 -0.01941 -0.01932 -1.60558 D33 2.28057 -0.00012 0.00000 -0.03622 -0.03632 2.24425 D34 -1.88683 -0.00011 0.00000 -0.03895 -0.03906 -1.92589 D35 0.15860 -0.00012 0.00000 -0.03883 -0.03891 0.11969 D36 -0.51779 0.00003 0.00000 0.02170 0.02151 -0.49628 D37 2.68643 0.00004 0.00000 0.02038 0.02036 2.70679 D38 -3.06718 -0.00002 0.00000 0.00897 0.00875 -3.05843 D39 0.13703 -0.00001 0.00000 0.00765 0.00760 0.14464 D40 1.29615 0.00009 0.00000 0.03254 0.03208 1.32823 D41 -1.78283 0.00010 0.00000 0.03123 0.03093 -1.75189 D42 0.30160 -0.00017 0.00000 -0.02282 -0.02274 0.27887 D43 2.46482 -0.00002 0.00000 -0.01996 -0.01990 2.44492 D44 -1.72182 0.00007 0.00000 -0.02119 -0.02092 -1.74275 D45 -0.89029 0.00005 0.00000 0.00995 0.00993 -0.88036 D46 1.16527 0.00005 0.00000 0.00977 0.00976 1.17503 D47 -3.01078 0.00003 0.00000 0.00780 0.00778 -3.00300 D48 -3.00063 0.00003 0.00000 0.01196 0.01196 -2.98866 D49 -0.94507 0.00003 0.00000 0.01178 0.01179 -0.93328 D50 1.16207 0.00001 0.00000 0.00981 0.00982 1.17188 D51 1.25458 0.00002 0.00000 0.01263 0.01261 1.26720 D52 -2.97304 0.00001 0.00000 0.01246 0.01244 -2.96060 D53 -0.86591 -0.00001 0.00000 0.01048 0.01047 -0.85544 D54 -2.57375 0.00001 0.00000 0.00341 0.00341 -2.57034 D55 0.59416 0.00001 0.00000 0.00627 0.00622 0.60038 D56 1.62069 0.00001 0.00000 0.00377 0.00378 1.62447 D57 -1.49458 0.00001 0.00000 0.00662 0.00659 -1.48799 D58 -0.40406 0.00002 0.00000 0.00463 0.00464 -0.39942 D59 2.76385 0.00001 0.00000 0.00749 0.00745 2.77130 D60 3.11344 0.00002 0.00000 0.00329 0.00330 3.11674 D61 -0.03540 0.00002 0.00000 0.00287 0.00288 -0.03252 D62 -0.01922 0.00002 0.00000 0.00223 0.00223 -0.01699 D63 3.11512 0.00001 0.00000 0.00181 0.00181 3.11693 D64 -3.06769 -0.00007 0.00000 -0.00720 -0.00719 -3.07488 D65 0.05584 -0.00005 0.00000 -0.00493 -0.00492 0.05091 D66 0.05290 -0.00001 0.00000 -0.00464 -0.00463 0.04827 D67 -3.10676 0.00000 0.00000 -0.00237 -0.00237 -3.10912 D68 -0.02092 0.00000 0.00000 0.00151 0.00151 -0.01942 D69 3.13681 -0.00001 0.00000 -0.00052 -0.00052 3.13629 D70 3.12719 0.00000 0.00000 0.00189 0.00189 3.12908 D71 0.00174 -0.00001 0.00000 -0.00014 -0.00014 0.00160 D72 -3.13352 0.00001 0.00000 0.00051 0.00051 -3.13301 D73 0.00846 0.00001 0.00000 0.00021 0.00022 0.00868 D74 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D75 -3.14123 0.00000 0.00000 -0.00026 -0.00026 -3.14148 D76 -3.12389 -0.00001 0.00000 -0.00240 -0.00239 -3.12628 D77 0.01754 -0.00001 0.00000 -0.00210 -0.00209 0.01545 D78 -0.00250 0.00001 0.00000 0.00014 0.00014 -0.00236 D79 3.13893 0.00001 0.00000 0.00044 0.00044 3.13937 D80 -0.00081 0.00000 0.00000 0.00005 0.00005 -0.00076 D81 -3.14149 0.00000 0.00000 -0.00017 -0.00017 3.14152 D82 3.14040 0.00001 0.00000 0.00035 0.00035 3.14074 D83 -0.00029 0.00000 0.00000 0.00013 0.00013 -0.00016 D84 0.00166 0.00000 0.00000 -0.00005 -0.00005 0.00161 D85 -3.14141 0.00000 0.00000 0.00020 0.00020 -3.14121 D86 -3.13977 0.00000 0.00000 -0.00035 -0.00035 -3.14012 D87 0.00035 0.00000 0.00000 -0.00011 -0.00011 0.00024 D88 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D89 -3.14015 0.00000 0.00000 -0.00029 -0.00029 -3.14044 D90 3.14066 0.00000 0.00000 0.00017 0.00017 3.14084 D91 0.00054 0.00000 0.00000 -0.00007 -0.00007 0.00047 D92 0.78666 0.00002 0.00000 0.06800 0.06797 0.85463 D93 -1.09186 -0.00001 0.00000 0.06517 0.06520 -1.02665 D94 2.30707 -0.00026 0.00000 -0.08229 -0.08234 2.22473 D95 -2.21469 -0.00014 0.00000 -0.08295 -0.08296 -2.29765 D96 0.29863 -0.00003 0.00000 -0.06119 -0.06142 0.23720 D97 2.06005 0.00008 0.00000 -0.06184 -0.06204 1.99801 Item Value Threshold Converged? Maximum Force 0.002252 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.348000 0.001800 NO RMS Displacement 0.041767 0.001200 NO Predicted change in Energy=-9.717342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.556661 0.644228 1.857347 2 8 0 -1.076511 1.735165 -1.532905 3 8 0 -0.179760 -1.985993 0.979292 4 8 0 4.911396 -1.526149 -0.168937 5 7 0 -0.250209 -0.015724 -0.245103 6 7 0 3.263534 -0.209168 0.638678 7 6 0 1.164496 0.118924 -0.437911 8 6 0 1.768866 -0.561200 -1.657015 9 6 0 2.755660 -1.653260 -1.246703 10 6 0 1.920701 0.196246 0.735883 11 6 0 -1.242993 0.759953 -0.827671 12 6 0 -0.811373 -1.111931 0.447694 13 6 0 -2.544162 0.160443 -0.430959 14 6 0 -2.286325 -0.955953 0.349641 15 6 0 3.760637 -1.142474 -0.241485 16 6 0 -3.832787 0.562036 -0.720557 17 6 0 -3.305813 -1.723904 0.875505 18 6 0 -4.872666 -0.204994 -0.193161 19 6 0 -4.613769 -1.328294 0.591186 20 1 0 1.388155 1.925392 -0.683771 21 1 0 0.968659 -0.996877 -2.257956 22 1 0 2.283099 0.161071 -2.301849 23 1 0 2.216774 -2.473860 -0.759442 24 1 0 3.306590 -2.063755 -2.093103 25 1 0 3.862866 0.059487 1.406907 26 1 0 -4.027231 1.435146 -1.331119 27 1 0 -3.098268 -2.596209 1.482979 28 1 0 -5.899229 0.075361 -0.396182 29 1 0 -5.443287 -1.903272 0.984862 30 1 0 0.770160 3.492806 2.205235 31 1 0 0.770397 1.933803 1.816618 32 8 0 0.387924 2.857551 1.593669 33 1 0 0.786652 3.020003 0.427976 34 8 0 1.167090 2.921293 -0.673247 35 1 0 0.365531 2.915906 -1.229515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.429170 0.000000 3 O 3.271728 4.578462 0.000000 4 O 4.480023 6.953532 5.239252 0.000000 5 N 2.849668 2.325257 2.320790 5.378601 0.000000 6 N 2.264256 5.228020 3.889653 2.258789 3.628344 7 C 2.387038 2.972097 2.871614 4.100960 1.434118 8 C 3.721401 3.658534 3.574534 3.608462 2.523431 9 C 4.043659 5.123365 3.698980 2.413491 3.566507 10 C 1.261307 4.061891 3.038644 3.567856 2.391676 11 C 3.880822 1.214953 3.454823 6.598235 1.388049 12 C 3.267844 3.478366 1.202296 5.770780 1.412991 13 C 4.720926 2.418271 3.490901 7.648437 2.308202 14 C 4.427449 3.499964 2.427974 7.238870 2.320242 15 C 3.529151 5.774649 4.210529 1.215202 4.166109 16 C 5.974822 3.103739 4.767236 9.006971 3.659881 17 C 5.496882 4.768163 3.138737 8.285680 3.675644 18 C 6.801618 4.468772 5.154606 9.872887 4.626622 19 C 6.600622 5.138943 4.499292 9.557495 4.632805 20 H 2.850799 2.613770 4.530240 4.958973 2.577711 21 H 4.469306 3.488907 3.574492 4.493251 2.549486 22 H 4.249714 3.788935 4.630491 3.782059 3.267891 23 H 4.123810 5.399987 3.000764 2.916820 3.520367 24 H 5.099164 5.827280 4.647611 2.562584 4.501150 25 H 2.421445 5.987306 4.550788 2.469198 4.433077 26 H 6.478558 2.972789 5.643157 9.487833 4.189314 27 H 5.684096 5.651890 3.023864 8.247944 4.213860 28 H 7.809757 5.225486 6.233253 10.930970 5.651775 29 H 7.500017 6.216599 5.264179 10.425590 5.660716 30 H 2.975568 4.524731 5.694078 6.926502 4.399441 31 H 1.510918 3.830121 4.119310 5.749919 3.015457 32 O 2.516798 3.630397 4.915246 6.541055 3.470447 33 H 2.877555 2.994535 5.128148 6.167440 3.277766 34 O 3.426471 2.679488 5.350360 5.835572 3.289090 35 H 4.013481 1.888301 5.404145 6.443723 3.153198 6 7 8 9 10 6 N 0.000000 7 C 2.381732 0.000000 8 C 2.761913 1.521198 0.000000 9 C 2.428580 2.515270 1.527976 0.000000 10 C 1.406062 1.398434 2.514506 2.836984 0.000000 11 C 4.837165 2.521673 3.391836 4.689180 3.573714 12 C 4.178077 2.490655 3.375017 3.985943 3.042797 13 C 5.916931 3.708897 4.541607 5.660659 4.614955 14 C 5.607332 3.699158 4.541704 5.334431 4.379020 15 C 1.375811 2.893036 2.511724 1.510413 2.476446 16 C 7.266364 5.024846 5.789398 6.970796 5.946230 17 C 6.745875 5.010463 5.789465 6.422632 5.569822 18 C 8.178614 6.050798 6.810264 7.835737 6.868330 19 C 7.956545 6.044984 6.810350 7.602099 6.711517 20 H 3.134049 1.836790 2.697274 3.872171 2.299776 21 H 3.778548 2.143811 1.091456 2.155654 3.360506 22 H 3.121703 2.174238 1.096322 2.151382 3.059475 23 H 2.859943 2.816593 2.159751 1.095995 3.074593 24 H 3.302116 3.477400 2.193727 1.090148 3.877042 25 H 1.010717 3.269264 3.762672 3.346798 2.059364 26 H 7.729109 5.429944 6.138920 7.453387 6.417575 27 H 6.847141 5.406749 6.139204 6.527541 5.791892 28 H 9.225407 7.063983 7.797089 8.866714 7.902373 29 H 8.876855 7.055236 7.797167 8.500889 7.661481 30 H 4.730288 4.304045 5.687649 6.506926 3.788145 31 H 3.492220 2.920959 4.391822 5.117834 2.347401 32 O 4.311138 3.497208 4.915466 5.832778 3.188691 33 H 4.075155 3.051031 4.258750 5.340499 3.058509 34 O 3.989488 2.812234 3.668473 4.876366 3.159029 35 H 4.653456 3.014646 3.773907 5.156578 3.698364 11 12 13 14 15 11 C 0.000000 12 C 2.305819 0.000000 13 C 1.486550 2.322396 0.000000 14 C 2.327862 1.486414 1.386419 0.000000 15 C 5.385087 4.623763 6.440806 6.078649 0.000000 16 C 2.599553 3.646356 1.380470 2.416849 7.797112 17 C 3.650422 2.603797 2.416138 1.380448 7.177774 18 C 3.808969 4.210383 2.368971 2.747314 8.684188 19 C 4.211420 3.811248 2.746706 2.369383 8.417752 20 H 2.881301 3.917074 4.317647 4.782457 3.903343 21 H 3.166002 3.240724 4.125193 4.170870 3.447100 22 H 3.868486 4.330852 5.177130 5.399794 2.850868 23 H 4.736263 3.532946 5.451052 4.879755 2.103421 24 H 5.502122 4.931454 6.476193 6.202816 2.117406 25 H 5.617276 4.913331 6.666179 6.321509 2.042634 26 H 2.908835 4.471411 2.152823 3.401921 8.275404 27 H 4.477161 2.916296 3.401371 2.152706 7.220229 28 H 4.726033 5.292265 3.356327 3.830527 9.737560 29 H 5.293440 4.729629 3.829934 3.356684 9.316381 30 H 4.551900 5.176273 5.388774 5.707608 6.034502 31 H 3.524759 3.694921 4.379806 4.454914 4.758235 32 O 3.594816 4.302135 4.468852 4.820999 5.544654 33 H 3.286934 4.430232 4.473161 5.025689 5.159359 34 O 3.240948 4.630089 4.631888 5.292015 4.840156 35 H 2.719736 4.519027 4.086145 4.951502 5.382694 16 17 18 19 20 16 C 0.000000 17 C 2.837364 0.000000 18 C 1.395647 2.429848 0.000000 19 C 2.429805 1.395741 1.394285 0.000000 20 H 5.396140 6.146709 6.631525 6.945148 0.000000 21 H 5.277091 5.349603 6.245921 6.276221 3.345698 22 H 6.329717 6.699600 7.468971 7.625919 2.555764 23 H 6.768705 5.808137 7.465158 7.056404 4.477248 24 H 7.729771 7.256170 8.600290 8.395141 4.645417 25 H 8.000108 7.406269 8.884800 8.628133 3.738546 26 H 1.083012 3.920361 2.167895 3.417000 5.475929 27 H 3.920408 1.083059 3.416993 2.167866 6.728126 28 H 2.147617 3.402992 1.083351 2.144191 7.524048 29 H 3.402926 2.147772 2.144177 1.083365 8.006972 30 H 6.191671 6.752466 7.160133 7.405055 3.344407 31 H 5.432154 5.556977 6.360646 6.413439 2.575585 32 O 5.332863 5.928674 6.343954 6.598727 2.656335 33 H 5.357233 6.281178 6.543263 6.935335 1.672113 34 O 5.528752 6.631994 6.817830 7.285336 1.020196 35 H 4.840001 6.279945 6.184881 6.791290 1.524702 21 22 23 24 25 21 H 0.000000 22 H 1.752290 0.000000 23 H 2.446388 3.053895 0.000000 24 H 2.575137 2.457836 1.770462 0.000000 25 H 4.787855 4.032475 3.717597 4.131303 0.000000 26 H 5.633176 6.510441 7.388825 8.161364 8.464210 27 H 5.752595 7.133486 5.770017 7.354868 7.450899 28 H 7.196095 8.401751 8.514693 9.602212 9.927230 29 H 7.242269 8.646445 7.876846 9.276851 9.520242 30 H 6.333777 5.805450 6.817852 7.468906 4.689332 31 H 5.022981 4.732084 5.306183 6.139923 3.639270 32 O 5.479862 5.102721 6.107845 6.806625 4.465340 33 H 4.835564 4.226676 5.799805 6.208907 4.380189 34 O 4.231162 3.393619 5.496994 5.607509 4.447942 35 H 4.090395 3.523647 5.718186 5.847447 5.228882 26 27 28 29 30 26 H 0.000000 27 H 5.003393 0.000000 28 H 2.495496 4.302780 0.000000 29 H 4.302792 2.495474 2.455638 0.000000 30 H 6.305134 7.249999 7.932657 8.319488 0.000000 31 H 5.759699 5.966480 7.268714 7.350158 1.606709 32 O 5.483722 6.473738 7.157400 7.552423 0.961075 33 H 5.364667 6.909955 7.351949 7.959955 1.839148 34 O 5.442646 7.299687 7.622924 8.350020 2.961392 35 H 4.636736 7.052584 6.928951 7.865768 3.506287 31 32 33 34 35 31 H 0.000000 32 O 1.024355 0.000000 33 H 1.763072 1.242665 0.000000 34 O 2.707754 2.397931 1.169260 0.000000 35 H 3.226045 2.823876 1.713317 0.975684 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.524048 0.633398 1.886469 2 8 0 -1.069874 1.753570 -1.524445 3 8 0 -0.185911 -1.994650 0.951798 4 8 0 4.917416 -1.492683 -0.122371 5 7 0 -0.251035 -0.009231 -0.248177 6 7 0 3.251677 -0.195075 0.679910 7 6 0 1.165336 0.135499 -0.420340 8 6 0 1.789619 -0.525652 -1.639846 9 6 0 2.776928 -1.617558 -1.230366 10 6 0 1.905439 0.201818 0.764340 11 6 0 -1.240288 0.768501 -0.834004 12 6 0 -0.815254 -1.117250 0.423013 13 6 0 -2.543260 0.156948 -0.462389 14 6 0 -2.289617 -0.967974 0.307270 15 6 0 3.765608 -1.114313 -0.205377 16 6 0 -3.830136 0.555278 -0.764021 17 6 0 -3.311717 -1.748092 0.809625 18 6 0 -4.872651 -0.224050 -0.260395 19 6 0 -4.617959 -1.355917 0.512937 20 1 0 1.382199 1.946153 -0.640111 21 1 0 0.999900 -0.957882 -2.256933 22 1 0 2.308351 0.207597 -2.268483 23 1 0 2.236186 -2.447237 -0.760860 24 1 0 3.341327 -2.014179 -2.074503 25 1 0 3.839247 0.066919 1.459442 26 1 0 -4.021301 1.435095 -1.365930 27 1 0 -3.107417 -2.626994 1.408632 28 1 0 -5.897969 0.053355 -0.473512 29 1 0 -5.449425 -1.940361 0.888128 30 1 0 0.717176 3.472996 2.260157 31 1 0 0.731240 1.919135 1.851708 32 8 0 0.346635 2.843596 1.635481 33 1 0 0.759905 3.023146 0.477386 34 8 0 1.155482 2.940632 -0.619829 35 1 0 0.361426 2.938069 -1.186775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5478573 0.2092980 0.1834165 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1767.5059914104 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1767.4783706882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00873 SCF Done: E(RwB97XD) = -1064.66863813 A.U. after 12 cycles Convg = 0.4785D-08 -V/T = 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000027017 0.000029207 -0.000026843 2 8 0.000013931 0.000044821 -0.000008159 3 8 -0.000015451 -0.000016742 -0.000011562 4 8 0.000021445 0.000008116 -0.000006591 5 7 0.000008820 0.000046503 -0.000045252 6 7 0.000026068 -0.000031905 0.000009548 7 6 -0.000058815 0.000110934 -0.000094703 8 6 0.000009051 0.000003479 0.000004367 9 6 0.000023817 -0.000000242 0.000013521 10 6 0.000018315 -0.000043244 0.000023883 11 6 -0.000014491 -0.000044775 0.000021872 12 6 -0.000014226 -0.000031157 0.000043471 13 6 0.000006766 0.000004257 -0.000011610 14 6 0.000001305 -0.000000215 0.000003045 15 6 -0.000027861 0.000024690 0.000029394 16 6 -0.000004146 0.000000527 -0.000001815 17 6 -0.000002338 -0.000002938 -0.000001268 18 6 -0.000005650 0.000000744 -0.000003841 19 6 -0.000002993 -0.000004997 0.000000151 20 1 0.000019191 0.000372116 0.000372528 21 1 -0.000007549 -0.000016204 0.000016665 22 1 -0.000015136 -0.000006103 -0.000037051 23 1 0.000003975 -0.000009724 -0.000019613 24 1 0.000011470 0.000006797 0.000000283 25 1 -0.000001991 -0.000011643 0.000007594 26 1 0.000001401 0.000000596 -0.000003157 27 1 0.000003332 -0.000002104 -0.000000255 28 1 -0.000002469 -0.000000904 -0.000002925 29 1 -0.000001974 -0.000003208 -0.000001907 30 1 -0.000024216 0.000018250 -0.000006522 31 1 -0.000160041 0.000233352 -0.000125684 32 8 0.000175095 -0.000287281 0.000137275 33 1 0.000029926 0.000014582 -0.000020589 34 8 0.000011284 -0.000379215 -0.000218620 35 1 -0.000052861 -0.000026375 -0.000035630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379215 RMS 0.000084866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000393745 RMS 0.000039685 Search for a saddle point. Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02862 0.00054 0.00165 0.00175 0.00324 Eigenvalues --- 0.00469 0.00613 0.00663 0.00753 0.00899 Eigenvalues --- 0.00982 0.01256 0.01331 0.01445 0.01626 Eigenvalues --- 0.01652 0.01772 0.01903 0.02016 0.02330 Eigenvalues --- 0.02453 0.02596 0.02720 0.02825 0.02834 Eigenvalues --- 0.02921 0.03015 0.03305 0.03884 0.03989 Eigenvalues --- 0.04006 0.04082 0.04254 0.04568 0.04853 Eigenvalues --- 0.05091 0.05142 0.06342 0.06649 0.07128 Eigenvalues --- 0.07172 0.07439 0.08021 0.08375 0.10107 Eigenvalues --- 0.10557 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13254 0.14723 0.15371 0.15888 0.17265 Eigenvalues --- 0.18706 0.19254 0.19758 0.20269 0.21640 Eigenvalues --- 0.21907 0.22164 0.23165 0.23514 0.23681 Eigenvalues --- 0.25080 0.25245 0.25837 0.26972 0.27827 Eigenvalues --- 0.29131 0.30116 0.30990 0.32291 0.32571 Eigenvalues --- 0.33128 0.33760 0.33878 0.34303 0.35809 Eigenvalues --- 0.35879 0.36156 0.36165 0.36355 0.36478 Eigenvalues --- 0.37338 0.39132 0.40618 0.45250 0.45345 Eigenvalues --- 0.46158 0.46858 0.50077 0.52875 0.57453 Eigenvalues --- 0.59073 0.74964 0.81277 0.83460 Eigenvectors required to have negative eigenvalues: R36 R37 R2 R14 R35 1 -0.58382 0.51378 -0.37245 0.35370 0.20919 R33 A58 A56 R13 D93 1 -0.13111 -0.10177 -0.06052 -0.05743 -0.05687 RFO step: Lambda0=9.738642715D-08 Lambda=-1.69210065D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01171167 RMS(Int)= 0.00033922 Iteration 2 RMS(Cart)= 0.00018551 RMS(Int)= 0.00005848 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00005848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38352 -0.00005 0.00000 0.00083 0.00086 2.38438 R2 2.85522 -0.00002 0.00000 0.00286 0.00296 2.85819 R3 2.29593 0.00004 0.00000 0.00104 0.00104 2.29697 R4 2.27201 0.00000 0.00000 -0.00037 -0.00037 2.27164 R5 2.29640 0.00002 0.00000 0.00039 0.00039 2.29679 R6 2.71009 0.00003 0.00000 -0.00039 -0.00038 2.70971 R7 2.62303 0.00000 0.00000 -0.00106 -0.00105 2.62198 R8 2.67017 0.00007 0.00000 0.00151 0.00151 2.67168 R9 2.65707 0.00002 0.00000 0.00136 0.00135 2.65842 R10 2.59991 -0.00003 0.00000 -0.00143 -0.00142 2.59848 R11 1.90998 0.00000 0.00000 -0.00010 -0.00010 1.90988 R12 2.87465 0.00003 0.00000 -0.00041 -0.00042 2.87423 R13 2.64266 0.00002 0.00000 -0.00190 -0.00191 2.64075 R14 3.47103 -0.00004 0.00000 0.02514 0.02500 3.49603 R15 2.88746 0.00003 0.00000 0.00030 0.00031 2.88777 R16 2.06255 0.00000 0.00000 0.00019 0.00019 2.06275 R17 2.07175 0.00001 0.00000 0.00013 0.00013 2.07188 R18 2.85427 0.00001 0.00000 0.00013 0.00015 2.85441 R19 2.07113 0.00000 0.00000 0.00005 0.00005 2.07118 R20 2.06008 0.00000 0.00000 -0.00002 -0.00002 2.06007 R21 2.80917 -0.00001 0.00000 -0.00043 -0.00043 2.80874 R22 2.80891 0.00001 0.00000 -0.00012 -0.00012 2.80880 R23 2.61995 0.00001 0.00000 -0.00004 -0.00004 2.61991 R24 2.60871 0.00001 0.00000 0.00004 0.00004 2.60875 R25 2.60867 0.00001 0.00000 0.00002 0.00002 2.60869 R26 2.63739 0.00001 0.00000 0.00001 0.00001 2.63740 R27 2.04660 0.00000 0.00000 -0.00001 -0.00001 2.04659 R28 2.63757 0.00001 0.00000 0.00005 0.00005 2.63762 R29 2.04668 0.00000 0.00000 0.00000 0.00000 2.04669 R30 2.63482 0.00001 0.00000 0.00003 0.00003 2.63485 R31 2.04724 0.00000 0.00000 0.00001 0.00001 2.04724 R32 2.04726 0.00000 0.00000 0.00001 0.00001 2.04727 R33 1.92789 -0.00039 0.00000 -0.00680 -0.00693 1.92096 R34 1.81617 0.00000 0.00000 -0.00008 -0.00008 1.81609 R35 1.93575 -0.00031 0.00000 -0.00350 -0.00338 1.93237 R36 2.34830 0.00002 0.00000 0.00305 0.00309 2.35138 R37 2.20958 -0.00001 0.00000 -0.00126 -0.00125 2.20833 R38 1.84378 0.00006 0.00000 0.00250 0.00250 1.84628 A1 2.01459 -0.00002 0.00000 -0.00012 -0.00022 2.01437 A2 2.21013 -0.00005 0.00000 0.00155 0.00156 2.21169 A3 2.13002 0.00006 0.00000 -0.00111 -0.00112 2.12890 A4 1.93400 -0.00001 0.00000 -0.00053 -0.00054 1.93346 A5 2.19554 0.00000 0.00000 0.00165 0.00161 2.19715 A6 2.02319 0.00000 0.00000 -0.00013 -0.00015 2.02305 A7 2.04016 0.00000 0.00000 0.00097 0.00097 2.04113 A8 2.04619 0.00002 0.00000 0.00055 0.00050 2.04669 A9 2.01061 0.00003 0.00000 0.00219 0.00218 2.01280 A10 1.80334 -0.00004 0.00000 0.00308 0.00307 1.80641 A11 2.07437 -0.00004 0.00000 0.00345 0.00345 2.07781 A12 1.85883 0.00000 0.00000 -0.00287 -0.00273 1.85610 A13 1.56292 0.00003 0.00000 -0.01104 -0.01118 1.55174 A14 1.94005 0.00002 0.00000 0.00049 0.00045 1.94050 A15 1.90544 -0.00001 0.00000 -0.00076 -0.00076 1.90468 A16 1.94247 0.00000 0.00000 0.00164 0.00165 1.94412 A17 1.91351 0.00000 0.00000 -0.00201 -0.00199 1.91152 A18 1.90274 -0.00001 0.00000 0.00098 0.00098 1.90372 A19 1.85774 0.00000 0.00000 -0.00043 -0.00043 1.85731 A20 1.94628 0.00001 0.00000 0.00271 0.00269 1.94897 A21 1.91449 0.00000 0.00000 -0.00055 -0.00055 1.91394 A22 1.96818 0.00000 0.00000 -0.00086 -0.00085 1.96733 A23 1.85925 0.00000 0.00000 -0.00067 -0.00066 1.85859 A24 1.88368 0.00000 0.00000 -0.00017 -0.00017 1.88351 A25 1.88781 0.00000 0.00000 -0.00053 -0.00053 1.88728 A26 2.02586 0.00000 0.00000 -0.00101 -0.00095 2.02491 A27 2.22669 -0.00003 0.00000 0.00069 0.00063 2.22732 A28 2.02914 0.00003 0.00000 0.00028 0.00028 2.02942 A29 2.20703 -0.00002 0.00000 0.00072 0.00073 2.20776 A30 2.21249 0.00000 0.00000 -0.00141 -0.00142 2.21108 A31 1.86363 0.00002 0.00000 0.00069 0.00069 1.86433 A32 2.17993 0.00003 0.00000 -0.00023 -0.00023 2.17970 A33 2.24816 -0.00001 0.00000 0.00026 0.00026 2.24842 A34 1.85494 -0.00001 0.00000 -0.00005 -0.00004 1.85489 A35 1.88832 0.00000 0.00000 0.00003 0.00003 1.88835 A36 2.27019 0.00000 0.00000 -0.00012 -0.00012 2.27007 A37 2.12465 0.00000 0.00000 0.00009 0.00009 2.12474 A38 1.88197 0.00001 0.00000 -0.00011 -0.00011 1.88186 A39 2.27749 0.00000 0.00000 0.00015 0.00015 2.27763 A40 2.12362 0.00000 0.00000 -0.00004 -0.00004 2.12359 A41 2.11547 0.00000 0.00000 0.00062 0.00063 2.11610 A42 2.16886 0.00000 0.00000 -0.00080 -0.00080 2.16806 A43 1.99848 0.00000 0.00000 0.00014 0.00014 1.99862 A44 2.04470 0.00000 0.00000 -0.00005 -0.00005 2.04464 A45 2.11810 0.00000 0.00000 0.00000 0.00000 2.11811 A46 2.12038 0.00000 0.00000 0.00005 0.00005 2.12044 A47 2.04518 0.00000 0.00000 -0.00002 -0.00002 2.04517 A48 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A49 2.12013 0.00000 0.00000 0.00004 0.00004 2.12016 A50 2.11414 0.00000 0.00000 -0.00001 -0.00001 2.11413 A51 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A52 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A53 2.11408 0.00000 0.00000 0.00003 0.00003 2.11411 A54 2.08642 0.00000 0.00000 -0.00002 -0.00002 2.08640 A55 2.08269 0.00000 0.00000 -0.00001 -0.00001 2.08268 A56 2.77153 0.00002 0.00000 -0.01547 -0.01570 2.75583 A57 1.88501 0.00003 0.00000 0.00170 0.00177 1.88678 A58 1.96373 0.00001 0.00000 0.00231 0.00227 1.96600 A59 1.77445 0.00000 0.00000 0.00176 0.00179 1.77624 A60 1.73415 -0.00001 0.00000 -0.00022 -0.00074 1.73342 A61 1.73833 -0.00001 0.00000 -0.00315 -0.00300 1.73533 A62 1.84432 0.00003 0.00000 -0.00091 -0.00092 1.84340 A63 3.04437 0.00003 0.00000 0.00050 0.00039 3.04476 A64 2.92873 -0.00002 0.00000 -0.00272 -0.00294 2.92578 A65 3.37717 -0.00001 0.00000 -0.00127 -0.00135 3.37582 A66 3.17680 0.00001 0.00000 0.00006 0.00011 3.17691 D1 2.32002 0.00003 0.00000 -0.01636 -0.01644 2.30358 D2 -0.76019 0.00003 0.00000 -0.01555 -0.01560 -0.77579 D3 -2.27121 0.00000 0.00000 0.00697 0.00692 -2.26429 D4 -0.25708 0.00001 0.00000 0.01086 0.01082 -0.24626 D5 -1.46489 -0.00002 0.00000 0.00291 0.00287 -1.46201 D6 2.24643 -0.00001 0.00000 -0.00867 -0.00873 2.23769 D7 0.57295 -0.00003 0.00000 0.00178 0.00188 0.57483 D8 1.51908 -0.00001 0.00000 0.00205 0.00201 1.52109 D9 -1.05279 0.00000 0.00000 -0.00953 -0.00960 -1.06239 D10 -2.72626 -0.00003 0.00000 0.00092 0.00102 -2.72524 D11 -0.08600 0.00000 0.00000 -0.00258 -0.00258 -0.08857 D12 3.04776 0.00001 0.00000 -0.00176 -0.00176 3.04601 D13 -3.08476 -0.00001 0.00000 -0.00172 -0.00173 -3.08648 D14 0.04900 0.00000 0.00000 -0.00091 -0.00091 0.04810 D15 0.05713 -0.00001 0.00000 0.00035 0.00035 0.05748 D16 -3.06693 0.00000 0.00000 0.00105 0.00105 -3.06588 D17 3.06356 -0.00001 0.00000 -0.00020 -0.00020 3.06336 D18 -0.06051 0.00000 0.00000 0.00050 0.00050 -0.06001 D19 2.69452 0.00002 0.00000 0.01147 0.01151 2.70604 D20 -0.50130 0.00001 0.00000 0.01077 0.01079 -0.49051 D21 -0.20353 0.00001 0.00000 -0.00093 -0.00089 -0.20442 D22 2.88383 0.00000 0.00000 -0.00162 -0.00162 2.88221 D23 -3.01555 -0.00002 0.00000 -0.00991 -0.00991 -3.02547 D24 0.09790 -0.00002 0.00000 -0.01111 -0.01110 0.08680 D25 -0.11960 -0.00001 0.00000 0.00246 0.00247 -0.11713 D26 2.99385 -0.00001 0.00000 0.00126 0.00129 2.99514 D27 -2.03156 -0.00003 0.00000 -0.02109 -0.02109 -2.05265 D28 0.08149 -0.00003 0.00000 -0.02379 -0.02379 0.05770 D29 2.12706 -0.00003 0.00000 -0.02382 -0.02381 2.10325 D30 0.51899 -0.00002 0.00000 -0.00955 -0.00951 0.50948 D31 2.63203 -0.00001 0.00000 -0.01225 -0.01221 2.61982 D32 -1.60558 -0.00002 0.00000 -0.01228 -0.01223 -1.61781 D33 2.24425 0.00000 0.00000 -0.02326 -0.02331 2.22094 D34 -1.92589 0.00001 0.00000 -0.02596 -0.02601 -1.95190 D35 0.11969 0.00000 0.00000 -0.02599 -0.02604 0.09365 D36 -0.49628 0.00001 0.00000 0.01039 0.01036 -0.48592 D37 2.70679 0.00002 0.00000 0.01123 0.01124 2.71803 D38 -3.05843 0.00000 0.00000 -0.00038 -0.00044 -3.05888 D39 0.14464 0.00001 0.00000 0.00046 0.00044 0.14507 D40 1.32823 -0.00001 0.00000 0.00872 0.00859 1.33682 D41 -1.75189 0.00000 0.00000 0.00956 0.00948 -1.74241 D42 0.27887 -0.00002 0.00000 -0.05307 -0.05306 0.22581 D43 2.44492 -0.00002 0.00000 -0.05223 -0.05222 2.39270 D44 -1.74275 -0.00006 0.00000 -0.05279 -0.05273 -1.79548 D45 -0.88036 0.00001 0.00000 0.00845 0.00844 -0.87192 D46 1.17503 0.00001 0.00000 0.00893 0.00892 1.18395 D47 -3.00300 0.00001 0.00000 0.00730 0.00729 -2.99571 D48 -2.98866 0.00001 0.00000 0.01042 0.01042 -2.97824 D49 -0.93328 0.00001 0.00000 0.01090 0.01090 -0.92237 D50 1.17188 0.00000 0.00000 0.00927 0.00927 1.18115 D51 1.26720 0.00002 0.00000 0.01151 0.01150 1.27869 D52 -2.96060 0.00002 0.00000 0.01199 0.01198 -2.94862 D53 -0.85544 0.00001 0.00000 0.01036 0.01035 -0.84509 D54 -2.57034 0.00000 0.00000 0.00052 0.00052 -2.56981 D55 0.60038 0.00000 0.00000 0.00173 0.00172 0.60210 D56 1.62447 0.00000 0.00000 0.00008 0.00008 1.62455 D57 -1.48799 -0.00001 0.00000 0.00129 0.00128 -1.48672 D58 -0.39942 0.00000 0.00000 0.00111 0.00111 -0.39831 D59 2.77130 0.00000 0.00000 0.00232 0.00231 2.77361 D60 3.11674 0.00001 0.00000 0.00181 0.00181 3.11854 D61 -0.03252 0.00001 0.00000 0.00092 0.00092 -0.03161 D62 -0.01699 0.00000 0.00000 0.00097 0.00097 -0.01602 D63 3.11693 0.00000 0.00000 0.00008 0.00008 3.11702 D64 -3.07488 0.00001 0.00000 0.00089 0.00089 -3.07399 D65 0.05091 0.00001 0.00000 0.00086 0.00086 0.05177 D66 0.04827 0.00000 0.00000 0.00015 0.00015 0.04841 D67 -3.10912 0.00000 0.00000 0.00011 0.00011 -3.10901 D68 -0.01942 0.00000 0.00000 -0.00069 -0.00069 -0.02011 D69 3.13629 0.00000 0.00000 -0.00067 -0.00067 3.13563 D70 3.12908 0.00000 0.00000 0.00011 0.00011 3.12918 D71 0.00160 0.00000 0.00000 0.00013 0.00013 0.00173 D72 -3.13301 0.00000 0.00000 0.00078 0.00078 -3.13223 D73 0.00868 0.00000 0.00000 0.00085 0.00085 0.00953 D74 0.00002 0.00000 0.00000 -0.00021 -0.00021 -0.00019 D75 -3.14148 0.00000 0.00000 -0.00014 -0.00014 3.14156 D76 -3.12628 0.00000 0.00000 0.00004 0.00004 -3.12625 D77 0.01545 0.00000 0.00000 0.00009 0.00009 0.01554 D78 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D79 3.13937 0.00000 0.00000 0.00006 0.00006 3.13942 D80 -0.00076 0.00000 0.00000 0.00017 0.00017 -0.00059 D81 3.14152 0.00000 0.00000 0.00010 0.00010 -3.14156 D82 3.14074 0.00000 0.00000 0.00009 0.00009 3.14084 D83 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D84 0.00161 0.00000 0.00000 -0.00005 -0.00005 0.00156 D85 -3.14121 0.00000 0.00000 -0.00002 -0.00002 -3.14123 D86 -3.14012 0.00000 0.00000 -0.00010 -0.00010 -3.14022 D87 0.00024 0.00000 0.00000 -0.00007 -0.00008 0.00017 D88 -0.00007 0.00000 0.00000 -0.00004 -0.00004 -0.00011 D89 -3.14044 0.00000 0.00000 -0.00007 -0.00007 -3.14050 D90 3.14084 0.00000 0.00000 0.00003 0.00003 3.14086 D91 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D92 0.85463 0.00006 0.00000 0.06245 0.06233 0.91696 D93 -1.02665 0.00003 0.00000 0.06416 0.06413 -0.96252 D94 2.22473 0.00002 0.00000 -0.02136 -0.02139 2.20334 D95 -2.29765 0.00000 0.00000 -0.02544 -0.02548 -2.32313 D96 0.23720 -0.00001 0.00000 -0.02487 -0.02497 0.21224 D97 1.99801 -0.00003 0.00000 -0.02894 -0.02905 1.96896 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.056958 0.001800 NO RMS Displacement 0.011726 0.001200 NO Predicted change in Energy=-8.625570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.552852 0.640115 1.859642 2 8 0 -1.076116 1.734488 -1.526329 3 8 0 -0.190056 -1.994787 0.978658 4 8 0 4.926235 -1.496008 -0.179005 5 7 0 -0.253979 -0.021752 -0.242428 6 7 0 3.263821 -0.204956 0.640300 7 6 0 1.161210 0.107503 -0.433869 8 6 0 1.763966 -0.570175 -1.654854 9 6 0 2.768373 -1.647871 -1.248714 10 6 0 1.917701 0.191815 0.738057 11 6 0 -1.244325 0.756953 -0.823775 12 6 0 -0.818992 -1.118190 0.448509 13 6 0 -2.547316 0.159933 -0.430159 14 6 0 -2.293366 -0.958217 0.349162 15 6 0 3.770118 -1.126945 -0.245356 16 6 0 -3.834506 0.565591 -0.720572 17 6 0 -3.315547 -1.724119 0.872806 18 6 0 -4.877073 -0.199395 -0.195506 19 6 0 -4.622113 -1.324527 0.587536 20 1 0 1.399861 1.925921 -0.676712 21 1 0 0.964061 -1.020929 -2.245169 22 1 0 2.261531 0.154831 -2.309735 23 1 0 2.242679 -2.477143 -0.761659 24 1 0 3.321855 -2.049070 -2.097890 25 1 0 3.862203 0.070403 1.406827 26 1 0 -4.025821 1.440153 -1.330036 27 1 0 -3.111050 -2.597797 1.479345 28 1 0 -5.902643 0.084047 -0.399279 29 1 0 -5.453643 -1.897799 0.979459 30 1 0 0.788747 3.496362 2.205740 31 1 0 0.776471 1.937488 1.818760 32 8 0 0.401025 2.862295 1.596468 33 1 0 0.793153 3.020884 0.426269 34 8 0 1.165059 2.914959 -0.676494 35 1 0 0.357087 2.887737 -1.225117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.424242 0.000000 3 O 3.279721 4.579034 0.000000 4 O 4.483170 6.948352 5.269288 0.000000 5 N 2.849808 2.325659 2.321207 5.386285 0.000000 6 N 2.264587 5.224057 3.904773 2.258693 3.631486 7 C 2.386891 2.974252 2.870676 4.100197 1.433917 8 C 3.723043 3.659789 3.575347 3.610435 2.523453 9 C 4.046511 5.128111 3.719387 2.413236 3.576519 10 C 1.261761 4.058352 3.046598 3.569457 2.392311 11 C 3.877960 1.215504 3.454320 6.600559 1.387491 12 C 3.272396 3.479061 1.202099 5.791731 1.413792 13 C 4.720714 2.417693 3.490596 7.658928 2.308170 14 C 4.430531 3.499974 2.427891 7.258844 2.320785 15 C 3.531258 5.771886 4.234895 1.215408 4.173106 16 C 5.973833 3.102302 4.767068 9.016322 3.659749 17 C 5.501341 4.767898 3.138974 8.311757 3.676275 18 C 6.802378 4.467467 5.154631 9.888697 4.626743 19 C 6.603655 5.138101 4.499483 9.580602 4.633212 20 H 2.847770 2.624682 4.543131 4.938890 2.591760 21 H 4.467126 3.503052 3.559979 4.493724 2.548126 22 H 4.256927 3.774775 4.630839 3.790241 3.260787 23 H 4.130905 5.416359 3.029781 2.916090 3.540035 24 H 5.101289 5.829592 4.669220 2.561647 4.509917 25 H 2.421305 5.979931 4.568276 2.469953 4.435255 26 H 6.475778 2.970846 5.642870 9.491324 4.188896 27 H 5.690402 5.651877 3.024320 8.280218 4.214660 28 H 7.810016 5.223941 6.233291 10.945762 5.651832 29 H 7.503780 6.215724 5.264481 10.452050 5.661190 30 H 2.976875 4.528824 5.711086 6.908659 4.411114 31 H 1.512487 3.829217 4.135545 5.744607 3.024722 32 O 2.516754 3.633972 4.931766 6.528755 3.482570 33 H 2.880930 2.993596 5.140894 6.152320 3.286529 34 O 3.428890 2.671815 5.355509 5.818125 3.290343 35 H 3.999674 1.864077 5.384704 6.417841 3.131167 6 7 8 9 10 6 N 0.000000 7 C 2.381689 0.000000 8 C 2.765986 1.520976 0.000000 9 C 2.428136 2.515608 1.528140 0.000000 10 C 1.406778 1.397425 2.516005 2.838194 0.000000 11 C 4.836545 2.521986 3.391427 4.697393 3.571709 12 C 4.188095 2.490404 3.375815 4.003787 3.047857 13 C 5.920164 3.708899 4.540935 5.674041 4.615422 14 C 5.615558 3.699053 4.541872 5.352572 4.382567 15 C 1.375059 2.892369 2.514224 1.510491 2.477434 16 C 7.268560 5.024860 5.788414 6.984007 5.946023 17 C 6.756478 5.010348 5.789828 6.443659 5.574570 18 C 8.183688 6.050774 6.809594 7.852399 6.869755 19 C 7.965185 6.044899 6.810240 7.622050 6.714991 20 H 3.122420 1.850019 2.705519 3.869368 2.297140 21 H 3.778973 2.143137 1.091558 2.154419 3.358543 22 H 3.136358 2.175275 1.096391 2.152299 3.067348 23 H 2.858505 2.820889 2.159511 1.096023 3.078651 24 H 3.301789 3.476804 2.193269 1.090139 3.877604 25 H 1.010667 3.268777 3.766541 3.346764 2.059875 26 H 7.728356 5.429951 6.137472 7.463483 6.415669 27 H 6.860660 5.406592 6.140052 6.550746 5.798256 28 H 9.229752 7.063977 7.796241 8.882995 7.903349 29 H 8.886784 7.055142 7.797184 8.522252 7.665603 30 H 4.719783 4.311685 5.691393 6.505022 3.787963 31 H 3.487943 2.927662 4.396535 5.121706 2.348979 32 O 4.303242 3.505571 4.920422 5.834466 3.188831 33 H 4.068913 3.059916 4.262541 5.338945 3.060303 34 O 3.984046 2.817923 3.669065 4.870059 3.159579 35 H 4.636123 3.000398 3.757811 5.136789 3.682060 11 12 13 14 15 11 C 0.000000 12 C 2.305597 0.000000 13 C 1.486321 2.322232 0.000000 14 C 2.327676 1.486351 1.386395 0.000000 15 C 5.387790 4.641277 6.449820 6.094896 0.000000 16 C 2.599289 3.646258 1.380491 2.416906 7.805178 17 C 3.650214 2.603837 2.416102 1.380457 7.198163 18 C 3.808698 4.210340 2.368955 2.747365 8.696938 19 C 4.211153 3.811251 2.746654 2.369403 8.435774 20 H 2.894794 3.931417 4.331247 4.796935 3.888982 21 H 3.171466 3.231817 4.125344 4.164771 3.447382 22 H 3.855082 4.326444 5.163123 5.390333 2.860148 23 H 4.756305 3.561613 5.477966 4.910882 2.103015 24 H 5.508824 4.949475 6.489083 6.221634 2.117342 25 H 5.614585 4.923892 6.668168 6.329909 2.042506 26 H 2.908570 4.471252 2.152840 3.401954 8.279082 27 H 4.476982 2.916400 3.401334 2.152706 7.244892 28 H 4.725773 5.292224 3.356328 3.830583 9.749487 29 H 5.293177 4.729661 3.829886 3.356701 9.336603 30 H 4.562422 5.192954 5.404538 5.726218 6.022575 31 H 3.529910 3.709482 4.389179 4.468638 4.755339 32 O 3.605165 4.318624 4.483602 4.838577 5.536889 33 H 3.292310 4.442008 4.480763 5.036446 5.149552 34 O 3.237872 4.633398 4.629533 5.292841 4.827961 35 H 2.695521 4.497959 4.063056 4.928957 5.359700 16 17 18 19 20 16 C 0.000000 17 C 2.837419 0.000000 18 C 1.395652 2.429904 0.000000 19 C 2.429819 1.395768 1.394303 0.000000 20 H 5.408420 6.161076 6.644428 6.959016 0.000000 21 H 5.278985 5.341469 6.244588 6.270704 3.366587 22 H 6.313147 6.690502 7.453530 7.613622 2.558516 23 H 6.796477 5.842294 7.496634 7.090432 4.483808 24 H 7.742542 7.279130 8.617586 8.416835 4.638359 25 H 8.000648 7.417923 8.889050 8.637169 3.721184 26 H 1.083008 3.920411 2.167927 3.417031 5.486422 27 H 3.920465 1.083061 3.417059 2.167914 6.742471 28 H 2.147628 3.403047 1.083355 2.144211 7.536314 29 H 3.402941 2.147789 2.144190 1.083369 8.020864 30 H 6.207027 6.773135 7.178169 7.425426 3.338903 31 H 5.439799 5.571965 6.370721 6.426613 2.572184 32 O 5.346329 5.947418 6.359515 6.616595 2.653641 33 H 5.362735 6.292523 6.550439 6.945049 1.668413 34 O 5.524230 6.633039 6.814537 7.284392 1.016527 35 H 4.818337 6.257694 6.163352 6.769144 1.520926 21 22 23 24 25 21 H 0.000000 22 H 1.752144 0.000000 23 H 2.440538 3.053552 0.000000 24 H 2.576424 2.454862 1.770136 0.000000 25 H 4.788247 4.047482 3.716878 4.131245 0.000000 26 H 5.638556 6.491738 7.413660 8.170228 8.460943 27 H 5.741520 7.127322 5.805090 7.381056 7.466646 28 H 7.195826 8.385022 8.546186 9.619087 9.930480 29 H 7.235611 8.634582 7.912049 9.300663 9.531079 30 H 6.344071 5.807274 6.826575 7.462553 4.671358 31 H 5.030203 4.735794 5.319520 6.140992 3.630075 32 O 5.491321 5.103946 6.120625 6.804487 4.450886 33 H 4.847890 4.225649 5.808665 6.202431 4.368741 34 O 4.241740 3.389400 5.499389 5.595867 4.439180 35 H 4.084923 3.503153 5.705452 5.824402 5.210599 26 27 28 29 30 26 H 0.000000 27 H 5.003446 0.000000 28 H 2.495555 4.302848 0.000000 29 H 4.302833 2.495521 2.455653 0.000000 30 H 6.317418 7.271508 7.950140 8.340754 0.000000 31 H 5.764049 5.983045 7.277740 7.363978 1.606235 32 O 5.493985 6.493149 7.172022 7.570756 0.961032 33 H 5.367106 6.922524 7.358004 7.970064 1.841906 34 O 5.435752 7.302276 7.618617 8.349374 2.964273 35 H 4.616968 7.030872 6.908467 7.843857 3.511059 31 32 33 34 35 31 H 0.000000 32 O 1.022566 0.000000 33 H 1.764386 1.244299 0.000000 34 O 2.707904 2.398516 1.168598 0.000000 35 H 3.216216 2.822041 1.713171 0.977009 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.521554 0.630745 1.887412 2 8 0 -1.065190 1.750390 -1.522730 3 8 0 -0.199577 -2.001140 0.956036 4 8 0 4.930100 -1.472544 -0.126738 5 7 0 -0.254137 -0.015969 -0.245681 6 7 0 3.252001 -0.195793 0.682946 7 6 0 1.163039 0.120218 -0.416515 8 6 0 1.784792 -0.542822 -1.636009 9 6 0 2.787530 -1.621068 -1.227213 10 6 0 1.903235 0.195215 0.766397 11 6 0 -1.239343 0.765143 -0.832507 12 6 0 -0.824461 -1.121392 0.426316 13 6 0 -2.545363 0.159547 -0.462757 14 6 0 -2.297926 -0.965606 0.308538 15 6 0 3.773647 -1.106896 -0.205066 16 6 0 -3.829968 0.563616 -0.766526 17 6 0 -3.324312 -1.740413 0.810404 18 6 0 -4.876760 -0.210363 -0.263507 19 6 0 -4.628338 -1.342531 0.511451 20 1 0 1.398306 1.941852 -0.637583 21 1 0 0.994631 -0.990335 -2.241712 22 1 0 2.288545 0.190585 -2.276650 23 1 0 2.258311 -2.457119 -0.755817 24 1 0 3.353955 -2.011618 -2.072811 25 1 0 3.838910 0.073826 1.460308 26 1 0 -4.016191 1.443680 -1.369614 27 1 0 -3.124872 -2.619517 1.410755 28 1 0 -5.900501 0.071533 -0.478330 29 1 0 -5.463009 -1.922703 0.886168 30 1 0 0.742370 3.480598 2.252102 31 1 0 0.741055 1.925726 1.849160 32 8 0 0.365280 2.851428 1.631192 33 1 0 0.772676 3.023344 0.468113 34 8 0 1.159904 2.930003 -0.630505 35 1 0 0.359560 2.905543 -1.190324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5489770 0.2086936 0.1830640 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1766.8072984490 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1766.7797102648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00872 SCF Done: E(RwB97XD) = -1064.66864107 A.U. after 11 cycles Convg = 0.3164D-08 -V/T = 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000010697 -0.000130198 -0.000029383 2 8 -0.000018516 -0.000062492 0.000029335 3 8 0.000005648 0.000034567 0.000000810 4 8 -0.000021827 -0.000006898 0.000014252 5 7 0.000013706 -0.000018696 0.000066038 6 7 -0.000037369 0.000058638 -0.000004996 7 6 0.000071648 -0.000086371 0.000126065 8 6 -0.000014559 -0.000009210 0.000008406 9 6 -0.000036605 -0.000002423 0.000000224 10 6 -0.000000227 0.000007821 -0.000085226 11 6 0.000005916 0.000051861 -0.000030364 12 6 0.000020232 0.000013923 -0.000042069 13 6 -0.000005541 -0.000004965 0.000006688 14 6 -0.000001866 0.000002391 -0.000003051 15 6 0.000030270 -0.000008260 -0.000031717 16 6 0.000003828 -0.000004175 -0.000002837 17 6 0.000003091 -0.000000108 -0.000004140 18 6 0.000007490 -0.000005388 -0.000000175 19 6 0.000004367 0.000003041 -0.000005411 20 1 0.000087745 -0.000333793 -0.000109165 21 1 0.000005320 0.000025055 -0.000017412 22 1 0.000019597 0.000003426 0.000034016 23 1 0.000005219 0.000004964 0.000012694 24 1 -0.000005106 0.000003053 0.000002097 25 1 -0.000001720 0.000003687 0.000002480 26 1 -0.000001048 -0.000002468 -0.000000283 27 1 -0.000002227 0.000000132 -0.000002564 28 1 0.000002313 -0.000002545 -0.000002741 29 1 0.000001869 -0.000000864 -0.000003581 30 1 0.000043058 -0.000049160 -0.000011973 31 1 0.000217353 -0.000472049 0.000171799 32 8 -0.000285257 0.000634056 -0.000313620 33 1 -0.000050610 -0.000048137 0.000054659 34 8 -0.000095286 0.000384336 0.000120165 35 1 0.000039791 0.000017253 0.000050979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634056 RMS 0.000110575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000626208 RMS 0.000059034 Search for a saddle point. Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02874 0.00069 0.00085 0.00180 0.00321 Eigenvalues --- 0.00472 0.00632 0.00668 0.00762 0.00896 Eigenvalues --- 0.00983 0.01272 0.01336 0.01443 0.01628 Eigenvalues --- 0.01666 0.01772 0.01898 0.02016 0.02330 Eigenvalues --- 0.02447 0.02596 0.02742 0.02828 0.02843 Eigenvalues --- 0.02930 0.03015 0.03313 0.03885 0.03990 Eigenvalues --- 0.04007 0.04085 0.04259 0.04568 0.04855 Eigenvalues --- 0.05092 0.05143 0.06345 0.06650 0.07149 Eigenvalues --- 0.07172 0.07439 0.08022 0.08375 0.10107 Eigenvalues --- 0.10557 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13254 0.14721 0.15373 0.15887 0.17261 Eigenvalues --- 0.18706 0.19254 0.19759 0.20270 0.21642 Eigenvalues --- 0.21908 0.22165 0.23167 0.23505 0.23680 Eigenvalues --- 0.25083 0.25253 0.25835 0.26969 0.27828 Eigenvalues --- 0.29130 0.30444 0.30990 0.32292 0.32572 Eigenvalues --- 0.33128 0.33762 0.33889 0.34304 0.35809 Eigenvalues --- 0.35879 0.36156 0.36165 0.36355 0.36481 Eigenvalues --- 0.37338 0.39133 0.40618 0.45252 0.45345 Eigenvalues --- 0.46158 0.46858 0.50077 0.52875 0.57452 Eigenvalues --- 0.59070 0.74966 0.81277 0.83461 Eigenvectors required to have negative eigenvalues: R36 R37 R2 R14 R35 1 -0.58471 0.51513 -0.36870 0.35375 0.20888 R33 A58 A56 A60 D5 1 -0.12963 -0.10068 -0.06338 -0.05854 0.05801 RFO step: Lambda0=5.332429328D-07 Lambda=-5.63054249D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00558199 RMS(Int)= 0.00002012 Iteration 2 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38438 -0.00002 0.00000 -0.00039 -0.00039 2.38399 R2 2.85819 0.00009 0.00000 -0.00112 -0.00111 2.85707 R3 2.29697 -0.00007 0.00000 -0.00039 -0.00039 2.29658 R4 2.27164 -0.00002 0.00000 0.00011 0.00011 2.27175 R5 2.29679 -0.00002 0.00000 -0.00020 -0.00020 2.29659 R6 2.70971 -0.00003 0.00000 0.00018 0.00018 2.70989 R7 2.62198 0.00001 0.00000 0.00038 0.00038 2.62236 R8 2.67168 -0.00007 0.00000 -0.00058 -0.00058 2.67110 R9 2.65842 -0.00004 0.00000 -0.00074 -0.00074 2.65768 R10 2.59848 0.00002 0.00000 0.00067 0.00067 2.59915 R11 1.90988 0.00000 0.00000 0.00004 0.00004 1.90993 R12 2.87423 -0.00004 0.00000 0.00005 0.00005 2.87428 R13 2.64075 -0.00014 0.00000 0.00072 0.00072 2.64147 R14 3.49603 0.00006 0.00000 -0.01146 -0.01147 3.48456 R15 2.88777 -0.00003 0.00000 -0.00014 -0.00014 2.88762 R16 2.06275 0.00000 0.00000 -0.00008 -0.00008 2.06266 R17 2.07188 -0.00001 0.00000 -0.00007 -0.00007 2.07181 R18 2.85441 -0.00001 0.00000 -0.00003 -0.00003 2.85438 R19 2.07118 0.00000 0.00000 -0.00003 -0.00003 2.07115 R20 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 R21 2.80874 0.00000 0.00000 0.00012 0.00012 2.80886 R22 2.80880 -0.00001 0.00000 0.00001 0.00001 2.80880 R23 2.61991 -0.00001 0.00000 0.00001 0.00001 2.61991 R24 2.60875 -0.00001 0.00000 -0.00003 -0.00003 2.60872 R25 2.60869 -0.00001 0.00000 -0.00002 -0.00002 2.60866 R26 2.63740 -0.00001 0.00000 -0.00001 -0.00001 2.63739 R27 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R28 2.63762 -0.00001 0.00000 -0.00003 -0.00003 2.63759 R29 2.04669 0.00000 0.00000 -0.00001 -0.00001 2.04668 R30 2.63485 -0.00001 0.00000 -0.00003 -0.00003 2.63483 R31 2.04724 0.00000 0.00000 -0.00001 -0.00001 2.04724 R32 2.04727 0.00000 0.00000 -0.00001 -0.00001 2.04726 R33 1.92096 0.00040 0.00000 0.00363 0.00362 1.92458 R34 1.81609 -0.00002 0.00000 0.00002 0.00002 1.81611 R35 1.93237 0.00063 0.00000 0.00247 0.00248 1.93485 R36 2.35138 -0.00017 0.00000 0.00017 0.00018 2.35156 R37 2.20833 -0.00010 0.00000 -0.00101 -0.00101 2.20732 R38 1.84628 -0.00006 0.00000 -0.00082 -0.00082 1.84546 A1 2.01437 0.00000 0.00000 -0.00016 -0.00017 2.01420 A2 2.21169 0.00007 0.00000 -0.00059 -0.00059 2.21111 A3 2.12890 -0.00008 0.00000 0.00034 0.00034 2.12924 A4 1.93346 0.00000 0.00000 0.00016 0.00016 1.93362 A5 2.19715 -0.00001 0.00000 -0.00077 -0.00077 2.19638 A6 2.02305 0.00000 0.00000 0.00015 0.00015 2.02320 A7 2.04113 0.00001 0.00000 -0.00041 -0.00041 2.04072 A8 2.04669 0.00002 0.00000 -0.00009 -0.00010 2.04659 A9 2.01280 -0.00005 0.00000 -0.00113 -0.00113 2.01167 A10 1.80641 0.00002 0.00000 -0.00099 -0.00100 1.80542 A11 2.07781 0.00003 0.00000 -0.00133 -0.00133 2.07649 A12 1.85610 -0.00002 0.00000 0.00176 0.00177 1.85787 A13 1.55174 0.00001 0.00000 0.00369 0.00368 1.55543 A14 1.94050 -0.00001 0.00000 -0.00022 -0.00022 1.94028 A15 1.90468 0.00001 0.00000 0.00035 0.00035 1.90503 A16 1.94412 0.00000 0.00000 -0.00072 -0.00072 1.94340 A17 1.91152 0.00000 0.00000 0.00090 0.00091 1.91242 A18 1.90372 0.00001 0.00000 -0.00043 -0.00043 1.90329 A19 1.85731 0.00000 0.00000 0.00017 0.00017 1.85748 A20 1.94897 -0.00001 0.00000 -0.00101 -0.00101 1.94796 A21 1.91394 0.00000 0.00000 0.00040 0.00040 1.91434 A22 1.96733 0.00000 0.00000 0.00026 0.00026 1.96759 A23 1.85859 0.00000 0.00000 0.00025 0.00025 1.85884 A24 1.88351 0.00000 0.00000 -0.00005 -0.00005 1.88346 A25 1.88728 0.00000 0.00000 0.00018 0.00018 1.88746 A26 2.02491 0.00003 0.00000 0.00056 0.00057 2.02549 A27 2.22732 -0.00004 0.00000 -0.00053 -0.00054 2.22678 A28 2.02942 0.00001 0.00000 -0.00002 -0.00002 2.02940 A29 2.20776 0.00002 0.00000 -0.00030 -0.00030 2.20746 A30 2.21108 -0.00001 0.00000 0.00053 0.00053 2.21161 A31 1.86433 -0.00001 0.00000 -0.00023 -0.00023 1.86409 A32 2.17970 -0.00003 0.00000 0.00003 0.00003 2.17974 A33 2.24842 0.00001 0.00000 -0.00006 -0.00006 2.24836 A34 1.85489 0.00002 0.00000 0.00003 0.00003 1.85493 A35 1.88835 0.00000 0.00000 -0.00002 -0.00002 1.88833 A36 2.27007 0.00001 0.00000 0.00005 0.00005 2.27012 A37 2.12474 0.00000 0.00000 -0.00003 -0.00003 2.12471 A38 1.88186 -0.00001 0.00000 0.00003 0.00003 1.88189 A39 2.27763 0.00000 0.00000 -0.00005 -0.00005 2.27758 A40 2.12359 0.00001 0.00000 0.00002 0.00002 2.12361 A41 2.11610 0.00001 0.00000 -0.00031 -0.00031 2.11579 A42 2.16806 0.00001 0.00000 0.00028 0.00028 2.16834 A43 1.99862 -0.00002 0.00000 0.00005 0.00005 1.99867 A44 2.04464 0.00000 0.00000 0.00000 0.00000 2.04465 A45 2.11811 0.00000 0.00000 0.00001 0.00001 2.11812 A46 2.12044 0.00000 0.00000 -0.00002 -0.00002 2.12042 A47 2.04517 0.00000 0.00000 -0.00001 -0.00001 2.04516 A48 2.11786 0.00000 0.00000 0.00002 0.00002 2.11788 A49 2.12016 0.00000 0.00000 -0.00001 -0.00001 2.12015 A50 2.11413 0.00000 0.00000 0.00001 0.00001 2.11414 A51 2.08633 0.00000 0.00000 -0.00001 -0.00001 2.08632 A52 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A53 2.11411 0.00000 0.00000 -0.00001 -0.00001 2.11410 A54 2.08640 0.00000 0.00000 0.00000 0.00000 2.08640 A55 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A56 2.75583 0.00000 0.00000 0.00470 0.00468 2.76051 A57 1.88678 -0.00004 0.00000 -0.00168 -0.00167 1.88511 A58 1.96600 -0.00002 0.00000 -0.00136 -0.00137 1.96463 A59 1.77624 -0.00002 0.00000 -0.00107 -0.00107 1.77517 A60 1.73342 0.00003 0.00000 -0.00069 -0.00073 1.73268 A61 1.73533 0.00001 0.00000 0.00098 0.00100 1.73633 A62 1.84340 -0.00007 0.00000 -0.00026 -0.00026 1.84313 A63 3.04476 -0.00001 0.00000 0.00059 0.00058 3.04534 A64 2.92578 0.00002 0.00000 0.00080 0.00079 2.92657 A65 3.37582 0.00004 0.00000 0.00096 0.00096 3.37677 A66 3.17691 -0.00003 0.00000 0.00031 0.00032 3.17723 D1 2.30358 -0.00002 0.00000 0.00999 0.00998 2.31357 D2 -0.77579 -0.00003 0.00000 0.00961 0.00960 -0.76619 D3 -2.26429 0.00002 0.00000 -0.00425 -0.00426 -2.26855 D4 -0.24626 -0.00002 0.00000 -0.00678 -0.00678 -0.25304 D5 -1.46201 0.00002 0.00000 0.00055 0.00055 -1.46147 D6 2.23769 0.00002 0.00000 0.00539 0.00539 2.24308 D7 0.57483 0.00001 0.00000 0.00199 0.00200 0.57683 D8 1.52109 0.00001 0.00000 -0.00023 -0.00023 1.52086 D9 -1.06239 0.00001 0.00000 0.00461 0.00461 -1.05778 D10 -2.72524 0.00001 0.00000 0.00121 0.00122 -2.72403 D11 -0.08857 0.00000 0.00000 0.00017 0.00017 -0.08841 D12 3.04601 -0.00001 0.00000 -0.00007 -0.00007 3.04594 D13 -3.08648 0.00001 0.00000 0.00085 0.00085 -3.08563 D14 0.04810 0.00000 0.00000 0.00062 0.00062 0.04871 D15 0.05748 0.00000 0.00000 0.00046 0.00046 0.05794 D16 -3.06588 -0.00001 0.00000 0.00018 0.00018 -3.06570 D17 3.06336 0.00001 0.00000 -0.00028 -0.00028 3.06308 D18 -0.06001 0.00000 0.00000 -0.00056 -0.00056 -0.06057 D19 2.70604 -0.00002 0.00000 -0.00472 -0.00472 2.70132 D20 -0.49051 -0.00001 0.00000 -0.00441 -0.00441 -0.49492 D21 -0.20442 -0.00001 0.00000 0.00064 0.00064 -0.20378 D22 2.88221 0.00000 0.00000 0.00096 0.00096 2.88317 D23 -3.02547 0.00001 0.00000 0.00453 0.00453 -3.02094 D24 0.08680 0.00000 0.00000 0.00491 0.00491 0.09171 D25 -0.11713 0.00000 0.00000 -0.00082 -0.00082 -0.11795 D26 2.99514 -0.00001 0.00000 -0.00044 -0.00043 2.99470 D27 -2.05265 0.00004 0.00000 0.00901 0.00901 -2.04364 D28 0.05770 0.00003 0.00000 0.01022 0.01022 0.06792 D29 2.10325 0.00003 0.00000 0.01022 0.01022 2.11347 D30 0.50948 0.00001 0.00000 0.00406 0.00406 0.51354 D31 2.61982 0.00000 0.00000 0.00528 0.00528 2.62510 D32 -1.61781 0.00001 0.00000 0.00528 0.00528 -1.61253 D33 2.22094 0.00002 0.00000 0.00907 0.00907 2.23001 D34 -1.95190 0.00001 0.00000 0.01029 0.01028 -1.94162 D35 0.09365 0.00001 0.00000 0.01028 0.01028 0.10393 D36 -0.48592 0.00001 0.00000 -0.00456 -0.00457 -0.49049 D37 2.71803 0.00000 0.00000 -0.00496 -0.00496 2.71307 D38 -3.05888 0.00002 0.00000 -0.00005 -0.00005 -3.05893 D39 0.14507 0.00001 0.00000 -0.00045 -0.00045 0.14462 D40 1.33682 0.00003 0.00000 -0.00400 -0.00401 1.33281 D41 -1.74241 0.00002 0.00000 -0.00440 -0.00440 -1.74682 D42 0.22581 -0.00005 0.00000 0.01016 0.01016 0.23598 D43 2.39270 -0.00003 0.00000 0.01040 0.01040 2.40310 D44 -1.79548 0.00000 0.00000 0.01047 0.01048 -1.78500 D45 -0.87192 0.00000 0.00000 -0.00321 -0.00321 -0.87513 D46 1.18395 -0.00001 0.00000 -0.00327 -0.00327 1.18068 D47 -2.99571 0.00000 0.00000 -0.00259 -0.00260 -2.99830 D48 -2.97824 0.00000 0.00000 -0.00410 -0.00410 -2.98235 D49 -0.92237 -0.00001 0.00000 -0.00416 -0.00416 -0.92654 D50 1.18115 0.00000 0.00000 -0.00348 -0.00348 1.17767 D51 1.27869 -0.00001 0.00000 -0.00457 -0.00457 1.27413 D52 -2.94862 -0.00001 0.00000 -0.00463 -0.00463 -2.95325 D53 -0.84509 -0.00001 0.00000 -0.00395 -0.00395 -0.84904 D54 -2.56981 -0.00001 0.00000 -0.00076 -0.00076 -2.57058 D55 0.60210 0.00000 0.00000 -0.00115 -0.00115 0.60095 D56 1.62455 -0.00001 0.00000 -0.00083 -0.00083 1.62373 D57 -1.48672 0.00000 0.00000 -0.00122 -0.00122 -1.48793 D58 -0.39831 -0.00001 0.00000 -0.00114 -0.00114 -0.39945 D59 2.77361 0.00000 0.00000 -0.00153 -0.00153 2.77208 D60 3.11854 -0.00001 0.00000 -0.00067 -0.00067 3.11787 D61 -0.03161 -0.00001 0.00000 -0.00048 -0.00048 -0.03209 D62 -0.01602 0.00000 0.00000 -0.00044 -0.00044 -0.01645 D63 3.11702 0.00000 0.00000 -0.00024 -0.00024 3.11677 D64 -3.07399 -0.00001 0.00000 -0.00003 -0.00003 -3.07402 D65 0.05177 -0.00001 0.00000 -0.00003 -0.00003 0.05175 D66 0.04841 0.00000 0.00000 0.00026 0.00026 0.04867 D67 -3.10901 0.00000 0.00000 0.00027 0.00027 -3.10874 D68 -0.02011 0.00000 0.00000 0.00011 0.00011 -0.02000 D69 3.13563 0.00000 0.00000 0.00010 0.00010 3.13573 D70 3.12918 0.00000 0.00000 -0.00006 -0.00006 3.12912 D71 0.00173 0.00000 0.00000 -0.00007 -0.00007 0.00166 D72 -3.13223 0.00000 0.00000 -0.00013 -0.00013 -3.13236 D73 0.00953 0.00000 0.00000 -0.00018 -0.00018 0.00935 D74 -0.00019 0.00000 0.00000 0.00009 0.00009 -0.00011 D75 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D76 -3.12625 0.00000 0.00000 0.00000 0.00000 -3.12624 D77 0.01554 0.00000 0.00000 0.00001 0.00001 0.01555 D78 -0.00236 0.00000 0.00000 0.00001 0.00001 -0.00235 D79 3.13942 0.00000 0.00000 0.00002 0.00002 3.13944 D80 -0.00059 0.00000 0.00000 -0.00005 -0.00005 -0.00064 D81 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D82 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D83 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D84 0.00156 0.00000 0.00000 0.00003 0.00003 0.00159 D85 -3.14123 0.00000 0.00000 0.00002 0.00002 -3.14121 D86 -3.14022 0.00000 0.00000 0.00002 0.00002 -3.14020 D87 0.00017 0.00000 0.00000 0.00002 0.00002 0.00019 D88 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D89 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14051 D90 3.14086 0.00000 0.00000 -0.00001 -0.00001 3.14085 D91 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 D92 0.91696 -0.00009 0.00000 -0.01603 -0.01604 0.90092 D93 -0.96252 -0.00003 0.00000 -0.01583 -0.01583 -0.97835 D94 2.20334 -0.00004 0.00000 0.00581 0.00580 2.20914 D95 -2.32313 -0.00003 0.00000 0.00676 0.00676 -2.31637 D96 0.21224 0.00002 0.00000 0.00887 0.00886 0.22110 D97 1.96896 0.00003 0.00000 0.00982 0.00981 1.97877 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.027366 0.001800 NO RMS Displacement 0.005598 0.001200 NO Predicted change in Energy=-2.555988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.555244 0.641757 1.858647 2 8 0 -1.075775 1.734591 -1.530137 3 8 0 -0.184962 -1.989458 0.980359 4 8 0 4.919600 -1.510489 -0.175057 5 7 0 -0.251757 -0.018217 -0.243071 6 7 0 3.264170 -0.207504 0.639553 7 6 0 1.163226 0.112857 -0.435503 8 6 0 1.766137 -0.565562 -1.656032 9 6 0 2.762766 -1.649898 -1.248688 10 6 0 1.919723 0.193574 0.737129 11 6 0 -1.243165 0.758469 -0.825784 12 6 0 -0.815116 -1.114316 0.449123 13 6 0 -2.545343 0.160454 -0.430752 14 6 0 -2.289722 -0.956291 0.350042 15 6 0 3.766047 -1.134316 -0.244131 16 6 0 -3.833141 0.564018 -0.721320 17 6 0 -3.310730 -1.722748 0.875128 18 6 0 -4.874542 -0.201539 -0.194786 19 6 0 -4.617889 -1.325216 0.589766 20 1 0 1.396837 1.925905 -0.677230 21 1 0 0.965787 -1.009339 -2.250930 22 1 0 2.270966 0.158391 -2.306439 23 1 0 2.231335 -2.475812 -0.762194 24 1 0 3.315184 -2.054522 -2.096935 25 1 0 3.863110 0.064334 1.406931 26 1 0 -4.025808 1.437460 -1.331962 27 1 0 -3.104926 -2.595309 1.482825 28 1 0 -5.900538 0.080312 -0.398602 29 1 0 -5.448554 -1.898972 0.982806 30 1 0 0.776596 3.492807 2.205609 31 1 0 0.771746 1.934136 1.817173 32 8 0 0.391786 2.858509 1.594713 33 1 0 0.788128 3.019952 0.426226 34 8 0 1.165050 2.917616 -0.674608 35 1 0 0.359994 2.896166 -1.226987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.427235 0.000000 3 O 3.274599 4.578721 0.000000 4 O 4.481854 6.950634 5.255564 0.000000 5 N 2.849217 2.325486 2.320998 5.382791 0.000000 6 N 2.264479 5.226319 3.897181 2.258719 3.629958 7 C 2.386742 2.973445 2.870889 4.100419 1.434011 8 C 3.722239 3.658281 3.575587 3.609779 2.523478 9 C 4.045408 5.125268 3.711207 2.413307 3.572253 10 C 1.261553 4.060571 3.042120 3.568638 2.391855 11 C 3.879547 1.215297 3.454425 6.599340 1.387691 12 C 3.269428 3.478748 1.202156 5.782173 1.413485 13 C 4.720998 2.417889 3.490667 7.653941 2.308179 14 C 4.428702 3.499941 2.427910 7.249634 2.320574 15 C 3.530405 5.773013 4.223875 1.215304 4.169943 16 C 5.974694 3.102821 4.767092 9.011796 3.659786 17 C 5.498717 4.767968 3.138890 8.299775 3.676018 18 C 6.802196 4.467929 5.154588 9.881243 4.626671 19 C 6.602015 5.138383 4.499402 9.569900 4.633031 20 H 2.846894 2.622568 4.536492 4.946801 2.585724 21 H 4.467908 3.495235 3.567364 4.493667 2.548771 22 H 4.253686 3.779910 4.631185 3.787244 3.263863 23 H 4.128577 5.408715 3.018530 2.916050 3.531997 24 H 5.100386 5.827449 4.661008 2.561979 4.506264 25 H 2.421510 5.984038 4.559267 2.469601 4.434123 26 H 6.477752 2.971575 5.642933 9.489424 4.189050 27 H 5.686565 5.651852 3.024189 8.265497 4.214344 28 H 7.810191 5.224496 6.233241 10.938740 5.651781 29 H 7.501705 6.216017 5.264370 10.439836 5.660982 30 H 2.975762 4.525307 5.699216 6.918456 4.402367 31 H 1.511897 3.828529 4.124335 5.747967 3.017258 32 O 2.517397 3.630649 4.920657 6.536157 3.473781 33 H 2.880297 2.992264 5.133046 6.160804 3.280212 34 O 3.427705 2.674466 5.351712 5.827033 3.288264 35 H 4.004014 1.871520 5.388755 6.427689 3.136234 6 7 8 9 10 6 N 0.000000 7 C 2.381668 0.000000 8 C 2.764420 1.521002 0.000000 9 C 2.428448 2.515373 1.528064 0.000000 10 C 1.406386 1.397808 2.515372 2.837706 0.000000 11 C 4.836981 2.521875 3.390910 4.693246 3.572907 12 C 4.183198 2.490452 3.375748 3.996329 3.045139 13 C 5.918732 3.708878 4.540625 5.667664 4.615394 14 C 5.611614 3.699054 4.541695 5.344591 4.380805 15 C 1.375412 2.892532 2.513282 1.510475 2.476908 16 C 7.267671 5.024831 5.788053 6.977502 5.946406 17 C 6.751353 5.010337 5.789682 6.434536 5.572160 18 C 8.181368 6.050738 6.809285 7.844547 6.869251 19 C 7.961068 6.044875 6.810027 7.613107 6.713331 20 H 3.126065 1.843949 2.702192 3.870231 2.296691 21 H 3.778941 2.143381 1.091514 2.154980 3.359388 22 H 3.130368 2.174756 1.096353 2.151886 3.063970 23 H 2.859522 2.819360 2.159724 1.096006 3.077449 24 H 3.301885 3.476897 2.193386 1.090142 3.877263 25 H 1.010690 3.268989 3.765077 3.346888 2.059633 26 H 7.728943 5.429943 6.137080 7.458113 6.416987 27 H 6.854058 5.406595 6.139996 6.541007 5.794915 28 H 9.227810 7.063936 7.795909 8.875197 7.903113 29 H 8.882029 7.055118 7.797000 8.512777 7.663590 30 H 4.725765 4.306857 5.688745 6.505724 3.787890 31 H 3.490786 2.923160 4.393229 5.119469 2.348170 32 O 4.308522 3.500786 4.917362 5.833713 3.189345 33 H 4.073422 3.055238 4.260072 5.339665 3.060323 34 O 3.987443 2.814933 3.668382 4.872827 3.159578 35 H 4.642304 3.003072 3.760968 5.142031 3.687074 11 12 13 14 15 11 C 0.000000 12 C 2.305632 0.000000 13 C 1.486385 2.322263 0.000000 14 C 2.327713 1.486355 1.386399 0.000000 15 C 5.386387 4.633363 6.445534 6.087452 0.000000 16 C 2.599365 3.646261 1.380477 2.416878 7.801263 17 C 3.650255 2.603797 2.416110 1.380445 7.188864 18 C 3.808762 4.210311 2.368941 2.747323 8.690931 19 C 4.211210 3.811212 2.746656 2.369375 8.427468 20 H 2.890430 3.924838 4.326472 4.790935 3.894314 21 H 3.167910 3.236189 4.124257 4.167278 3.447364 22 H 3.860252 4.328603 5.168659 5.394374 2.856479 23 H 4.747290 3.549904 5.465931 4.897546 2.103175 24 H 5.505206 4.942244 6.482906 6.213596 2.117296 25 H 5.616127 4.918578 6.667428 6.325822 2.042593 26 H 2.908667 4.471282 2.152835 3.401937 8.277102 27 H 4.477014 2.916352 3.401344 2.152705 7.233751 28 H 4.725834 5.292192 3.356306 3.830537 9.743821 29 H 5.293230 4.729614 3.829884 3.356674 9.327322 30 H 4.554710 5.181156 5.393539 5.713134 6.028955 31 H 3.525235 3.699021 4.382031 4.458657 4.757122 32 O 3.597505 4.307242 4.473113 4.826219 5.541628 33 H 3.287550 4.434308 4.474726 5.028864 5.155125 34 O 3.237941 4.630367 4.629084 5.290794 4.834113 35 H 2.702005 4.502688 4.069287 4.934515 5.367680 16 17 18 19 20 16 C 0.000000 17 C 2.837403 0.000000 18 C 1.395647 2.429877 0.000000 19 C 2.429811 1.395754 1.394289 0.000000 20 H 5.404568 6.154971 6.639952 6.953560 0.000000 21 H 5.276824 5.345071 6.244174 6.272700 3.358272 22 H 6.319593 6.694503 7.459685 7.618754 2.557836 23 H 6.783812 5.827727 7.482496 7.075559 4.480928 24 H 7.736124 7.269523 8.609490 8.407372 4.641057 25 H 8.000713 7.412182 8.887223 8.632841 3.727154 26 H 1.083007 3.920395 2.167910 3.417013 5.483825 27 H 3.920447 1.083058 3.417024 2.167890 6.735955 28 H 2.147615 3.403017 1.083351 2.144195 7.532299 29 H 3.402929 2.147776 2.144176 1.083365 8.015284 30 H 6.196321 6.758582 7.165574 7.411124 3.339258 31 H 5.433797 5.561192 6.363148 6.417014 2.571547 32 O 5.336545 5.934168 6.348261 6.603811 2.653602 33 H 5.357668 6.284533 6.544425 6.937741 1.668856 34 O 5.524809 6.630781 6.814398 7.283038 1.018441 35 H 4.824624 6.263183 6.169407 6.774952 1.522723 21 22 23 24 25 21 H 0.000000 22 H 1.752189 0.000000 23 H 2.443048 3.053733 0.000000 24 H 2.576002 2.455864 1.770240 0.000000 25 H 4.788236 4.041396 3.717544 4.131205 0.000000 26 H 5.634478 6.498844 7.402038 8.165126 8.462980 27 H 5.746906 7.130330 5.790516 7.370546 7.458752 28 H 7.194782 8.391628 8.531900 9.611004 9.929201 29 H 7.238250 8.639610 7.896737 9.290431 9.525835 30 H 6.337653 5.806035 6.822648 7.465197 4.681760 31 H 5.025053 4.733403 5.313302 6.139928 3.636068 32 O 5.484405 5.103032 6.115058 6.805321 4.460131 33 H 4.840859 4.225493 5.805050 6.205049 4.376411 34 O 4.236209 3.391053 5.498517 5.600736 4.444496 35 H 4.082697 3.508908 5.707547 5.830889 5.218105 26 27 28 29 30 26 H 0.000000 27 H 5.003427 0.000000 28 H 2.495521 4.302809 0.000000 29 H 4.302805 2.495495 2.455635 0.000000 30 H 6.308878 7.256293 7.937957 8.325804 0.000000 31 H 5.760231 5.971285 7.270880 7.353979 1.606350 32 O 5.486342 6.479480 7.161357 7.557621 0.961044 33 H 5.363720 6.914003 7.352556 7.962525 1.841176 34 O 5.437644 7.299284 7.618989 8.347831 2.962666 35 H 4.623213 7.035983 6.914443 7.849571 3.508883 31 32 33 34 35 31 H 0.000000 32 O 1.023877 0.000000 33 H 1.764653 1.244393 0.000000 34 O 2.707562 2.398176 1.168065 0.000000 35 H 3.218999 2.822131 1.712231 0.976575 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.522795 0.631471 1.887416 2 8 0 -1.067332 1.751703 -1.523848 3 8 0 -0.192466 -1.997409 0.954751 4 8 0 4.924895 -1.480749 -0.125357 5 7 0 -0.252292 -0.012232 -0.246300 6 7 0 3.252225 -0.195287 0.681842 7 6 0 1.164513 0.127784 -0.417897 8 6 0 1.787227 -0.533355 -1.637966 9 6 0 2.783525 -1.617691 -1.229818 10 6 0 1.904635 0.198258 0.765792 11 6 0 -1.239489 0.766571 -0.833322 12 6 0 -0.819625 -1.119058 0.425271 13 6 0 -2.543968 0.157799 -0.463092 14 6 0 -2.293506 -0.966846 0.307976 15 6 0 3.770561 -1.109243 -0.205721 16 6 0 -3.829663 0.558668 -0.766422 17 6 0 -3.317785 -1.744251 0.810096 18 6 0 -4.874356 -0.217951 -0.263122 19 6 0 -4.622880 -1.349566 0.511636 20 1 0 1.392522 1.944637 -0.635167 21 1 0 0.997195 -0.973870 -2.248865 22 1 0 2.297287 0.200588 -2.272913 23 1 0 2.249586 -2.451780 -0.760314 24 1 0 3.349366 -2.009681 -2.075145 25 1 0 3.839368 0.070321 1.460437 26 1 0 -4.018295 1.438321 -1.369358 27 1 0 -3.115981 -2.622927 1.410276 28 1 0 -5.898859 0.061431 -0.477575 29 1 0 -5.455986 -1.931830 0.886580 30 1 0 0.725597 3.474526 2.257115 31 1 0 0.733628 1.920533 1.850418 32 8 0 0.352209 2.845657 1.633648 33 1 0 0.763568 3.022723 0.472637 34 8 0 1.155878 2.935142 -0.624085 35 1 0 0.358502 2.916397 -1.187589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5486422 0.2089729 0.1832685 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1767.2386861455 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1767.2110755951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00872 SCF Done: E(RwB97XD) = -1064.66864373 A.U. after 10 cycles Convg = 0.6043D-08 -V/T = 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000515 -0.000019431 0.000012588 2 8 0.000006171 0.000019944 -0.000007708 3 8 0.000000155 -0.000005355 -0.000000909 4 8 0.000008951 0.000002947 -0.000001037 5 7 0.000005861 0.000003843 -0.000025424 6 7 0.000008837 0.000006823 -0.000007768 7 6 0.000010070 0.000026293 0.000035094 8 6 0.000001368 -0.000007929 -0.000000747 9 6 0.000005244 0.000000625 -0.000000115 10 6 -0.000007365 -0.000001952 -0.000017097 11 6 0.000000618 -0.000008630 0.000016440 12 6 -0.000001134 -0.000010496 0.000008916 13 6 0.000000447 0.000002465 -0.000002197 14 6 0.000000255 -0.000001691 -0.000000488 15 6 -0.000007177 0.000003136 0.000012667 16 6 -0.000001641 -0.000000303 -0.000002992 17 6 -0.000000522 -0.000002888 -0.000001491 18 6 -0.000001654 -0.000000929 -0.000003141 19 6 -0.000000850 -0.000003129 -0.000001788 20 1 -0.000056356 0.000112935 -0.000038029 21 1 0.000003276 0.000002265 -0.000003069 22 1 0.000005283 0.000002534 0.000002415 23 1 -0.000003297 0.000003106 0.000003720 24 1 0.000000936 -0.000002914 0.000000828 25 1 -0.000002873 -0.000003065 0.000003846 26 1 0.000000383 -0.000000377 -0.000002025 27 1 0.000000931 -0.000001750 -0.000002044 28 1 -0.000000464 -0.000001755 -0.000003131 29 1 -0.000000442 -0.000002645 -0.000002983 30 1 -0.000006933 0.000011454 -0.000003486 31 1 -0.000060714 0.000109319 -0.000039910 32 8 0.000060020 -0.000106132 0.000040010 33 1 -0.000004533 0.000005131 0.000009304 34 8 0.000042695 -0.000113474 0.000030018 35 1 -0.000006062 -0.000017973 -0.000008266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113474 RMS 0.000026355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132219 RMS 0.000013202 Search for a saddle point. Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02892 0.00035 0.00152 0.00200 0.00318 Eigenvalues --- 0.00467 0.00608 0.00670 0.00759 0.00896 Eigenvalues --- 0.00981 0.01277 0.01341 0.01443 0.01629 Eigenvalues --- 0.01671 0.01772 0.01902 0.02016 0.02329 Eigenvalues --- 0.02454 0.02596 0.02724 0.02829 0.02848 Eigenvalues --- 0.02931 0.03015 0.03320 0.03886 0.03991 Eigenvalues --- 0.04006 0.04087 0.04264 0.04569 0.04855 Eigenvalues --- 0.05093 0.05143 0.06346 0.06651 0.07161 Eigenvalues --- 0.07171 0.07439 0.08022 0.08376 0.10107 Eigenvalues --- 0.10558 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13261 0.14726 0.15377 0.15888 0.17264 Eigenvalues --- 0.18706 0.19254 0.19759 0.20270 0.21642 Eigenvalues --- 0.21908 0.22166 0.23168 0.23509 0.23681 Eigenvalues --- 0.25084 0.25256 0.25836 0.26971 0.27828 Eigenvalues --- 0.29130 0.30528 0.30990 0.32293 0.32572 Eigenvalues --- 0.33129 0.33764 0.33897 0.34306 0.35809 Eigenvalues --- 0.35879 0.36156 0.36165 0.36355 0.36483 Eigenvalues --- 0.37339 0.39133 0.40618 0.45252 0.45345 Eigenvalues --- 0.46158 0.46858 0.50077 0.52876 0.57454 Eigenvalues --- 0.59079 0.74968 0.81277 0.83463 Eigenvectors required to have negative eigenvalues: R36 R37 R2 R14 R35 1 -0.58664 0.51750 -0.37203 0.35093 0.21003 R33 A58 A56 A60 D5 1 -0.12640 -0.09974 -0.06098 -0.05813 0.05787 RFO step: Lambda0=7.598581646D-09 Lambda=-5.94103064D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155928 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38399 0.00001 0.00000 -0.00005 -0.00005 2.38394 R2 2.85707 0.00002 0.00000 0.00123 0.00124 2.85831 R3 2.29658 0.00002 0.00000 0.00002 0.00002 2.29660 R4 2.27175 0.00000 0.00000 0.00003 0.00003 2.27177 R5 2.29659 0.00001 0.00000 0.00003 0.00003 2.29662 R6 2.70989 -0.00001 0.00000 0.00005 0.00005 2.70994 R7 2.62236 0.00000 0.00000 -0.00001 -0.00001 2.62235 R8 2.67110 0.00001 0.00000 0.00005 0.00005 2.67115 R9 2.65768 0.00000 0.00000 0.00014 0.00014 2.65783 R10 2.59915 -0.00001 0.00000 0.00002 0.00002 2.59917 R11 1.90993 0.00000 0.00000 0.00000 0.00000 1.90993 R12 2.87428 0.00001 0.00000 0.00012 0.00012 2.87440 R13 2.64147 -0.00001 0.00000 -0.00001 -0.00001 2.64147 R14 3.48456 -0.00001 0.00000 0.00100 0.00100 3.48556 R15 2.88762 0.00000 0.00000 0.00000 0.00000 2.88762 R16 2.06266 0.00000 0.00000 -0.00001 -0.00001 2.06265 R17 2.07181 0.00000 0.00000 0.00002 0.00002 2.07183 R18 2.85438 0.00000 0.00000 0.00001 0.00001 2.85439 R19 2.07115 0.00000 0.00000 0.00001 0.00001 2.07116 R20 2.06007 0.00000 0.00000 0.00001 0.00001 2.06008 R21 2.80886 0.00000 0.00000 0.00005 0.00005 2.80891 R22 2.80880 0.00000 0.00000 0.00001 0.00001 2.80882 R23 2.61991 0.00001 0.00000 0.00001 0.00001 2.61992 R24 2.60872 0.00000 0.00000 0.00001 0.00001 2.60873 R25 2.60866 0.00000 0.00000 0.00001 0.00001 2.60868 R26 2.63739 0.00000 0.00000 0.00001 0.00001 2.63740 R27 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R28 2.63759 0.00000 0.00000 0.00000 0.00000 2.63760 R29 2.04668 0.00000 0.00000 0.00000 0.00000 2.04669 R30 2.63483 0.00000 0.00000 0.00001 0.00001 2.63484 R31 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R32 2.04726 0.00000 0.00000 0.00000 0.00000 2.04727 R33 1.92458 -0.00013 0.00000 -0.00094 -0.00094 1.92364 R34 1.81611 0.00000 0.00000 0.00002 0.00002 1.81613 R35 1.93485 -0.00011 0.00000 -0.00102 -0.00102 1.93383 R36 2.35156 0.00000 0.00000 -0.00138 -0.00137 2.35019 R37 2.20732 0.00000 0.00000 0.00115 0.00115 2.20847 R38 1.84546 0.00001 0.00000 -0.00004 -0.00004 1.84541 A1 2.01420 -0.00001 0.00000 -0.00029 -0.00029 2.01391 A2 2.21111 -0.00001 0.00000 0.00021 0.00021 2.21132 A3 2.12924 0.00001 0.00000 0.00001 0.00001 2.12925 A4 1.93362 0.00000 0.00000 0.00001 0.00001 1.93363 A5 2.19638 0.00000 0.00000 -0.00020 -0.00020 2.19617 A6 2.02320 0.00000 0.00000 -0.00006 -0.00006 2.02313 A7 2.04072 0.00000 0.00000 -0.00007 -0.00007 2.04065 A8 2.04659 0.00001 0.00000 -0.00005 -0.00005 2.04654 A9 2.01167 0.00000 0.00000 -0.00004 -0.00004 2.01163 A10 1.80542 -0.00001 0.00000 -0.00001 -0.00001 1.80540 A11 2.07649 -0.00001 0.00000 -0.00039 -0.00039 2.07610 A12 1.85787 0.00000 0.00000 -0.00042 -0.00042 1.85745 A13 1.55543 0.00001 0.00000 0.00133 0.00133 1.55675 A14 1.94028 0.00000 0.00000 -0.00015 -0.00015 1.94013 A15 1.90503 0.00000 0.00000 0.00011 0.00011 1.90513 A16 1.94340 0.00000 0.00000 -0.00007 -0.00007 1.94333 A17 1.91242 0.00000 0.00000 0.00021 0.00021 1.91263 A18 1.90329 0.00000 0.00000 -0.00011 -0.00011 1.90318 A19 1.85748 0.00000 0.00000 0.00003 0.00003 1.85751 A20 1.94796 0.00000 0.00000 -0.00041 -0.00041 1.94755 A21 1.91434 0.00000 0.00000 -0.00014 -0.00014 1.91420 A22 1.96759 0.00000 0.00000 0.00020 0.00020 1.96780 A23 1.85884 0.00000 0.00000 0.00009 0.00009 1.85893 A24 1.88346 0.00000 0.00000 0.00014 0.00014 1.88361 A25 1.88746 0.00000 0.00000 0.00012 0.00012 1.88758 A26 2.02549 0.00000 0.00000 0.00003 0.00003 2.02552 A27 2.22678 0.00000 0.00000 0.00010 0.00009 2.22688 A28 2.02940 0.00001 0.00000 -0.00012 -0.00012 2.02928 A29 2.20746 0.00000 0.00000 0.00008 0.00008 2.20753 A30 2.21161 0.00000 0.00000 -0.00007 -0.00007 2.21154 A31 1.86409 0.00000 0.00000 -0.00001 -0.00001 1.86409 A32 2.17974 0.00000 0.00000 0.00003 0.00003 2.17977 A33 2.24836 0.00000 0.00000 -0.00004 -0.00004 2.24832 A34 1.85493 -0.00001 0.00000 0.00001 0.00001 1.85493 A35 1.88833 0.00000 0.00000 0.00001 0.00001 1.88834 A36 2.27012 0.00000 0.00000 0.00000 0.00000 2.27012 A37 2.12471 0.00000 0.00000 -0.00001 -0.00001 2.12470 A38 1.88189 0.00000 0.00000 0.00000 0.00000 1.88189 A39 2.27758 0.00000 0.00000 0.00000 0.00000 2.27757 A40 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A41 2.11579 0.00000 0.00000 0.00004 0.00004 2.11583 A42 2.16834 0.00000 0.00000 0.00011 0.00011 2.16844 A43 1.99867 0.00000 0.00000 -0.00014 -0.00014 1.99853 A44 2.04465 0.00000 0.00000 0.00001 0.00001 2.04466 A45 2.11812 0.00000 0.00000 -0.00001 -0.00001 2.11811 A46 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A47 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 A48 2.11788 0.00000 0.00000 -0.00001 -0.00001 2.11787 A49 2.12015 0.00000 0.00000 0.00001 0.00001 2.12016 A50 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A51 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A52 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A53 2.11410 0.00000 0.00000 -0.00001 -0.00001 2.11410 A54 2.08640 0.00000 0.00000 0.00000 0.00000 2.08641 A55 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A56 2.76051 0.00000 0.00000 0.00111 0.00110 2.76162 A57 1.88511 0.00001 0.00000 0.00051 0.00051 1.88562 A58 1.96463 0.00000 0.00000 -0.00003 -0.00003 1.96459 A59 1.77517 0.00000 0.00000 0.00047 0.00047 1.77564 A60 1.73268 0.00001 0.00000 0.00062 0.00062 1.73330 A61 1.73633 -0.00001 0.00000 -0.00016 -0.00016 1.73617 A62 1.84313 0.00001 0.00000 -0.00004 -0.00004 1.84310 A63 3.04534 0.00000 0.00000 -0.00013 -0.00013 3.04520 A64 2.92657 0.00000 0.00000 0.00060 0.00060 2.92716 A65 3.37677 -0.00001 0.00000 0.00019 0.00019 3.37696 A66 3.17723 0.00000 0.00000 -0.00040 -0.00040 3.17682 D1 2.31357 0.00000 0.00000 -0.00145 -0.00146 2.31211 D2 -0.76619 0.00000 0.00000 -0.00159 -0.00159 -0.76778 D3 -2.26855 0.00001 0.00000 0.00127 0.00127 -2.26728 D4 -0.25304 0.00001 0.00000 0.00150 0.00150 -0.25154 D5 -1.46147 -0.00001 0.00000 -0.00290 -0.00290 -1.46437 D6 2.24308 -0.00001 0.00000 -0.00196 -0.00196 2.24112 D7 0.57683 -0.00001 0.00000 -0.00346 -0.00346 0.57337 D8 1.52086 -0.00001 0.00000 -0.00086 -0.00086 1.52000 D9 -1.05778 0.00000 0.00000 0.00008 0.00008 -1.05770 D10 -2.72403 -0.00001 0.00000 -0.00142 -0.00142 -2.72545 D11 -0.08841 0.00000 0.00000 0.00160 0.00160 -0.08681 D12 3.04594 0.00000 0.00000 0.00151 0.00151 3.04745 D13 -3.08563 0.00000 0.00000 -0.00025 -0.00025 -3.08588 D14 0.04871 0.00000 0.00000 -0.00033 -0.00033 0.04838 D15 0.05794 0.00000 0.00000 -0.00127 -0.00127 0.05667 D16 -3.06570 0.00000 0.00000 -0.00134 -0.00134 -3.06704 D17 3.06308 0.00000 0.00000 0.00049 0.00049 3.06357 D18 -0.06057 0.00000 0.00000 0.00043 0.00043 -0.06014 D19 2.70132 0.00000 0.00000 -0.00177 -0.00177 2.69955 D20 -0.49492 0.00000 0.00000 -0.00164 -0.00164 -0.49655 D21 -0.20378 0.00000 0.00000 -0.00002 -0.00002 -0.20380 D22 2.88317 0.00000 0.00000 0.00011 0.00011 2.88328 D23 -3.02094 0.00000 0.00000 0.00087 0.00087 -3.02007 D24 0.09171 0.00000 0.00000 0.00111 0.00111 0.09282 D25 -0.11795 0.00000 0.00000 -0.00089 -0.00089 -0.11884 D26 2.99470 0.00000 0.00000 -0.00065 -0.00065 2.99405 D27 -2.04364 0.00000 0.00000 0.00177 0.00177 -2.04187 D28 0.06792 0.00000 0.00000 0.00200 0.00200 0.06992 D29 2.11347 0.00000 0.00000 0.00207 0.00207 2.11554 D30 0.51354 0.00000 0.00000 0.00091 0.00091 0.51445 D31 2.62510 0.00000 0.00000 0.00114 0.00114 2.62624 D32 -1.61253 0.00000 0.00000 0.00121 0.00121 -1.61132 D33 2.23001 0.00001 0.00000 0.00211 0.00211 2.23212 D34 -1.94162 0.00001 0.00000 0.00234 0.00234 -1.93928 D35 0.10393 0.00001 0.00000 0.00241 0.00241 0.10634 D36 -0.49049 0.00000 0.00000 -0.00023 -0.00023 -0.49072 D37 2.71307 0.00001 0.00000 -0.00037 -0.00037 2.71269 D38 -3.05893 0.00000 0.00000 0.00061 0.00061 -3.05831 D39 0.14462 0.00000 0.00000 0.00047 0.00047 0.14509 D40 1.33281 0.00000 0.00000 0.00040 0.00040 1.33321 D41 -1.74682 0.00000 0.00000 0.00025 0.00025 -1.74657 D42 0.23598 0.00000 0.00000 0.00865 0.00865 0.24463 D43 2.40310 0.00001 0.00000 0.00838 0.00838 2.41148 D44 -1.78500 0.00000 0.00000 0.00835 0.00835 -1.77665 D45 -0.87513 0.00000 0.00000 -0.00135 -0.00135 -0.87649 D46 1.18068 0.00000 0.00000 -0.00158 -0.00158 1.17909 D47 -2.99830 0.00000 0.00000 -0.00139 -0.00139 -2.99969 D48 -2.98235 0.00000 0.00000 -0.00152 -0.00152 -2.98387 D49 -0.92654 0.00000 0.00000 -0.00176 -0.00176 -0.92829 D50 1.17767 0.00000 0.00000 -0.00156 -0.00156 1.17611 D51 1.27413 0.00000 0.00000 -0.00162 -0.00162 1.27251 D52 -2.95325 0.00000 0.00000 -0.00185 -0.00185 -2.95510 D53 -0.84904 0.00000 0.00000 -0.00165 -0.00165 -0.85069 D54 -2.57058 0.00000 0.00000 0.00056 0.00056 -2.57001 D55 0.60095 0.00000 0.00000 0.00033 0.00033 0.60127 D56 1.62373 0.00000 0.00000 0.00091 0.00091 1.62464 D57 -1.48793 0.00000 0.00000 0.00067 0.00067 -1.48726 D58 -0.39945 0.00000 0.00000 0.00065 0.00065 -0.39879 D59 2.77208 0.00000 0.00000 0.00041 0.00041 2.77249 D60 3.11787 0.00000 0.00000 0.00001 0.00001 3.11789 D61 -0.03209 0.00000 0.00000 0.00006 0.00006 -0.03203 D62 -0.01645 0.00000 0.00000 0.00010 0.00010 -0.01636 D63 3.11677 0.00000 0.00000 0.00014 0.00014 3.11691 D64 -3.07402 0.00000 0.00000 -0.00043 -0.00043 -3.07445 D65 0.05175 0.00000 0.00000 -0.00030 -0.00030 0.05144 D66 0.04867 0.00000 0.00000 -0.00036 -0.00036 0.04831 D67 -3.10874 0.00000 0.00000 -0.00023 -0.00023 -3.10898 D68 -0.02000 0.00000 0.00000 0.00016 0.00016 -0.01984 D69 3.13573 0.00000 0.00000 0.00005 0.00005 3.13578 D70 3.12912 0.00000 0.00000 0.00012 0.00012 3.12924 D71 0.00166 0.00000 0.00000 0.00001 0.00001 0.00167 D72 -3.13236 0.00000 0.00000 -0.00004 -0.00004 -3.13239 D73 0.00935 0.00000 0.00000 -0.00006 -0.00006 0.00929 D74 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D75 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D76 -3.12624 0.00000 0.00000 -0.00016 -0.00016 -3.12640 D77 0.01555 0.00000 0.00000 -0.00015 -0.00015 0.01540 D78 -0.00235 0.00000 0.00000 -0.00002 -0.00002 -0.00237 D79 3.13944 0.00000 0.00000 -0.00001 -0.00001 3.13944 D80 -0.00064 0.00000 0.00000 -0.00003 -0.00003 -0.00067 D81 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D82 3.14084 0.00000 0.00000 0.00000 0.00000 3.14083 D83 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D84 0.00159 0.00000 0.00000 0.00001 0.00001 0.00160 D85 -3.14121 0.00000 0.00000 0.00002 0.00002 -3.14118 D86 -3.14020 0.00000 0.00000 -0.00001 -0.00001 -3.14021 D87 0.00019 0.00000 0.00000 0.00001 0.00001 0.00019 D88 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D89 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D90 3.14085 0.00000 0.00000 0.00002 0.00002 3.14087 D91 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 D92 0.90092 0.00000 0.00000 -0.00750 -0.00750 0.89342 D93 -0.97835 0.00000 0.00000 -0.00757 -0.00757 -0.98592 D94 2.20914 0.00001 0.00000 0.00181 0.00182 2.21095 D95 -2.31637 0.00000 0.00000 0.00194 0.00194 -2.31443 D96 0.22110 0.00000 0.00000 0.00081 0.00081 0.22191 D97 1.97877 -0.00002 0.00000 0.00094 0.00094 1.97971 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005746 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-2.932365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.553938 0.641494 1.858358 2 8 0 -1.076536 1.735810 -1.528762 3 8 0 -0.184599 -1.991091 0.977318 4 8 0 4.918943 -1.511410 -0.173031 5 7 0 -0.251851 -0.018765 -0.244440 6 7 0 3.263679 -0.206984 0.639740 7 6 0 1.163173 0.113170 -0.436167 8 6 0 1.767166 -0.565520 -1.656089 9 6 0 2.762391 -1.650651 -1.247434 10 6 0 1.919037 0.193810 0.736872 11 6 0 -1.243523 0.758844 -0.825460 12 6 0 -0.814940 -1.115429 0.447128 13 6 0 -2.545550 0.160545 -0.430271 14 6 0 -2.289593 -0.957178 0.349019 15 6 0 3.765551 -1.134838 -0.242869 16 6 0 -3.833485 0.564626 -0.719540 17 6 0 -3.310379 -1.724140 0.873815 18 6 0 -4.874662 -0.201415 -0.193258 19 6 0 -4.617668 -1.326086 0.589769 20 1 0 1.395614 1.926658 -0.679744 21 1 0 0.967307 -1.008404 -2.252299 22 1 0 2.273639 0.158183 -2.305517 23 1 0 2.229710 -2.475391 -0.760309 24 1 0 3.314806 -2.056748 -2.094983 25 1 0 3.862176 0.064731 1.407507 26 1 0 -4.026416 1.438836 -1.329002 27 1 0 -3.104299 -2.597463 1.480327 28 1 0 -5.900751 0.080839 -0.396062 29 1 0 -5.448165 -1.900196 0.982653 30 1 0 0.778026 3.494002 2.204466 31 1 0 0.771577 1.935320 1.816670 32 8 0 0.392909 2.859555 1.593904 33 1 0 0.788824 3.020361 0.425958 34 8 0 1.165358 2.918212 -0.675669 35 1 0 0.360058 2.898511 -1.227717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.426003 0.000000 3 O 3.275552 4.578840 0.000000 4 O 4.481607 6.951850 5.253525 0.000000 5 N 2.849311 2.325537 2.321052 5.382397 0.000000 6 N 2.264545 5.226310 3.897129 2.258765 3.629897 7 C 2.386769 2.973722 2.870948 4.100525 1.434036 8 C 3.722055 3.660461 3.574419 3.609413 2.523515 9 C 4.044779 5.126853 3.708122 2.413389 3.571373 10 C 1.261527 4.060090 3.042513 3.568631 2.391844 11 C 3.878459 1.215310 3.454486 6.599675 1.387687 12 C 3.269546 3.478813 1.202170 5.780900 1.413509 13 C 4.719634 2.417880 3.490692 7.653774 2.308190 14 C 4.427933 3.499964 2.427908 7.248634 2.320604 15 C 3.530120 5.774075 4.222050 1.215317 4.169549 16 C 5.972921 3.102785 4.767115 9.011858 3.659804 17 C 5.497920 4.767986 3.138866 8.298366 3.676057 18 C 6.800480 4.467905 5.154598 9.880850 4.626701 19 C 6.600713 5.138384 4.499393 9.568864 4.633072 20 H 2.849329 2.620836 4.537806 4.948830 2.586175 21 H 4.468087 3.497358 3.566930 4.493528 2.548967 22 H 4.253166 3.783640 4.630261 3.785851 3.264575 23 H 4.126629 5.408882 3.013766 2.916526 3.529771 24 H 5.100007 5.829922 4.657164 2.562137 4.505433 25 H 2.421547 5.983733 4.559370 2.469631 4.434086 26 H 6.475752 2.971513 5.642966 9.489977 4.189059 27 H 5.686204 5.651875 3.024129 8.263505 4.214376 28 H 7.808273 5.224460 6.233254 10.938499 5.651812 29 H 7.500433 6.216018 5.264353 10.438566 5.661026 30 H 2.976346 4.524117 5.702524 6.917647 4.404239 31 H 1.512551 3.827171 4.127406 5.747999 3.018944 32 O 2.517482 3.629479 4.923663 6.535470 3.475622 33 H 2.880308 2.991751 5.134802 6.160650 3.281573 34 O 3.428663 2.674310 5.353130 5.827829 3.289418 35 H 4.005413 1.872513 5.391385 6.429867 3.138752 6 7 8 9 10 6 N 0.000000 7 C 2.381638 0.000000 8 C 2.763862 1.521065 0.000000 9 C 2.428351 2.515297 1.528064 0.000000 10 C 1.406461 1.397803 2.515136 2.837384 0.000000 11 C 4.836787 2.522030 3.392365 4.693728 3.572385 12 C 4.183002 2.490502 3.375381 3.994409 3.045109 13 C 5.918374 3.709031 4.541952 5.667665 4.614745 14 C 5.611252 3.699156 4.542153 5.343417 4.380385 15 C 1.375423 2.892621 2.512937 1.510478 2.476855 16 C 7.267239 5.025008 5.789788 6.977944 5.945599 17 C 6.750911 5.010432 5.790016 6.433011 5.571722 18 C 8.180863 6.050903 6.810752 7.844499 6.868457 19 C 7.960561 6.045009 6.810907 7.612223 6.712693 20 H 3.127800 1.844478 2.702268 3.871369 2.298595 21 H 3.778821 2.143508 1.091507 2.155124 3.359502 22 H 3.128588 2.174772 1.096366 2.151813 3.063192 23 H 2.859179 2.818372 2.159624 1.096009 3.076151 24 H 3.301961 3.477030 2.193531 1.090145 3.877187 25 H 1.010690 3.268959 3.764559 3.346756 2.059660 26 H 7.728529 5.430137 6.139220 7.459188 6.416101 27 H 6.853621 5.406644 6.139794 6.538745 5.794639 28 H 9.227270 7.064112 7.797589 8.875411 7.902240 29 H 8.881485 7.055245 7.797777 8.511685 7.662959 30 H 4.724843 4.307123 5.688762 6.505442 3.787745 31 H 3.490731 2.923841 4.393797 5.119693 2.348507 32 O 4.307599 3.501018 4.917538 5.833490 3.189008 33 H 4.072636 3.055348 4.260354 5.339809 3.059974 34 O 3.987493 2.815248 3.668757 4.873595 3.160011 35 H 4.643544 3.004940 3.763371 5.144557 3.688554 11 12 13 14 15 11 C 0.000000 12 C 2.305660 0.000000 13 C 1.486409 2.322273 0.000000 14 C 2.327745 1.486362 1.386402 0.000000 15 C 5.386675 4.632210 6.445396 6.086597 0.000000 16 C 2.599392 3.646274 1.380483 2.416879 7.801329 17 C 3.650294 2.603806 2.416121 1.380452 7.187701 18 C 3.808799 4.210328 2.368956 2.747330 8.690628 19 C 4.211254 3.811229 2.746675 2.369386 8.426638 20 H 2.889648 3.925645 4.325988 4.791202 3.896180 21 H 3.169670 3.236475 4.126305 4.168558 3.447312 22 H 3.862874 4.328795 5.171184 5.395709 2.855209 23 H 4.746354 3.546449 5.464449 4.894863 2.103244 24 H 5.506143 4.939961 6.483165 6.212205 2.117407 25 H 5.615702 4.918386 6.666751 6.325264 2.042558 26 H 2.908683 4.471296 2.152838 3.401939 8.277574 27 H 4.477046 2.916348 3.401351 2.152705 7.232117 28 H 4.725869 5.292211 3.356321 3.830546 9.743650 29 H 5.293277 4.729632 3.829905 3.356687 9.326319 30 H 4.555020 5.183882 5.394436 5.715416 6.028343 31 H 3.524992 3.701317 4.381997 4.459967 4.757252 32 O 3.597808 4.309814 4.473979 4.828355 5.541085 33 H 3.288000 4.435907 4.475459 5.030247 5.154989 34 O 3.238520 4.631686 4.629880 5.292005 4.834824 35 H 2.703970 4.505268 4.071233 4.936910 5.369842 16 17 18 19 20 16 C 0.000000 17 C 2.837406 0.000000 18 C 1.395652 2.429881 0.000000 19 C 2.429820 1.395756 1.394296 0.000000 20 H 5.403720 6.155343 6.639407 6.953529 0.000000 21 H 5.279335 5.346351 6.246558 6.274570 3.357226 22 H 6.322775 6.695712 7.462518 7.620752 2.557650 23 H 6.782750 5.824717 7.480951 7.073204 4.481099 24 H 7.737021 7.267563 8.609658 8.406302 4.642599 25 H 7.999839 7.411507 8.886261 8.631966 3.729252 26 H 1.083010 3.920400 2.167916 3.417024 5.482510 27 H 3.920450 1.083059 3.417033 2.167898 6.736675 28 H 2.147621 3.403023 1.083353 2.144202 7.531564 29 H 3.402940 2.147782 2.144184 1.083367 8.015340 30 H 6.196538 6.761264 7.166455 7.413097 3.340157 31 H 5.433024 5.562642 6.362819 6.417633 2.573243 32 O 5.336772 5.936593 6.349079 6.605586 2.654277 33 H 5.358035 6.286043 6.545101 6.938919 1.669418 34 O 5.525371 6.632085 6.815177 7.284147 1.017945 35 H 4.826082 6.265577 6.171057 6.777037 1.522217 21 22 23 24 25 21 H 0.000000 22 H 1.752216 0.000000 23 H 2.443716 3.053737 0.000000 24 H 2.575757 2.456476 1.770325 0.000000 25 H 4.788117 4.039645 3.717068 4.131310 0.000000 26 H 5.637263 6.502642 7.401602 8.166969 8.462065 27 H 5.747659 7.130808 5.786796 7.367505 7.458174 28 H 7.197381 8.394799 8.530615 9.611561 9.928135 29 H 7.240061 8.641484 7.894209 9.289026 9.524909 30 H 6.338000 5.805558 6.821360 7.465343 4.680495 31 H 5.025965 4.733585 5.312377 6.140492 3.635701 32 O 5.484917 5.102944 6.113740 6.805542 4.458879 33 H 4.841060 4.225836 5.804022 6.205865 4.375463 34 O 4.235952 3.391526 5.498269 5.602214 4.444637 35 H 4.084422 3.511814 5.709018 5.834147 5.219151 26 27 28 29 30 26 H 0.000000 27 H 5.003433 0.000000 28 H 2.495529 4.302822 0.000000 29 H 4.302819 2.495509 2.455644 0.000000 30 H 6.308072 7.259667 7.938418 8.328004 0.000000 31 H 5.758687 5.973413 7.270160 7.354723 1.606213 32 O 5.485641 6.482470 7.161800 7.559564 0.961054 33 H 5.363548 6.915782 7.353021 7.963782 1.840528 34 O 5.437823 7.300751 7.619630 8.348998 2.962557 35 H 4.624075 7.038537 6.915826 7.851673 3.508445 31 32 33 34 35 31 H 0.000000 32 O 1.023340 0.000000 33 H 1.763998 1.243666 0.000000 34 O 2.707932 2.398141 1.168673 0.000000 35 H 3.219530 2.822081 1.712696 0.976551 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.521695 0.631093 1.887181 2 8 0 -1.068063 1.753205 -1.522148 3 8 0 -0.191971 -1.998976 0.951589 4 8 0 4.924256 -1.481695 -0.123666 5 7 0 -0.252291 -0.012611 -0.247578 6 7 0 3.251846 -0.194807 0.681930 7 6 0 1.164537 0.128238 -0.418517 8 6 0 1.788246 -0.533066 -1.638067 9 6 0 2.783118 -1.618289 -1.228798 10 6 0 1.904084 0.198484 0.765540 11 6 0 -1.239788 0.767179 -0.832770 12 6 0 -0.819338 -1.120048 0.423281 13 6 0 -2.544114 0.158117 -0.462378 14 6 0 -2.293282 -0.967570 0.307050 15 6 0 3.770097 -1.109741 -0.204692 16 6 0 -3.829970 0.559552 -0.764299 17 6 0 -3.317327 -1.745500 0.808850 18 6 0 -4.874430 -0.217569 -0.261279 19 6 0 -4.622578 -1.350244 0.511818 20 1 0 1.391435 1.945564 -0.637473 21 1 0 0.998676 -0.972587 -2.250265 22 1 0 2.299925 0.200673 -2.271967 23 1 0 2.247918 -2.451252 -0.758725 24 1 0 3.348900 -2.011688 -2.073514 25 1 0 3.838589 0.070576 1.460903 26 1 0 -4.018895 1.440026 -1.365950 27 1 0 -3.115221 -2.624989 1.407740 28 1 0 -5.899044 0.062252 -0.474636 29 1 0 -5.455508 -1.932876 0.886587 30 1 0 0.727330 3.475611 2.256412 31 1 0 0.733693 1.921633 1.850173 32 8 0 0.353585 2.846661 1.633227 33 1 0 0.764457 3.023190 0.472742 34 8 0 1.156332 2.935906 -0.624806 35 1 0 0.358669 2.918983 -1.187923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5484977 0.2090240 0.1832424 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1767.2148537207 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1767.1872447315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00872 SCF Done: E(RwB97XD) = -1064.66864366 A.U. after 8 cycles Convg = 0.8074D-08 -V/T = 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001734 -0.000002682 -0.000004751 2 8 -0.000005771 -0.000026143 0.000016665 3 8 -0.000000148 0.000003784 -0.000000886 4 8 -0.000007637 0.000003049 0.000004093 5 7 -0.000000771 -0.000002958 0.000031876 6 7 -0.000009039 -0.000003237 0.000007853 7 6 -0.000020112 -0.000023371 -0.000035015 8 6 0.000003152 0.000007024 0.000004363 9 6 -0.000000973 0.000002616 0.000003122 10 6 0.000012874 0.000001599 0.000006526 11 6 0.000001340 0.000020895 -0.000026529 12 6 0.000005173 0.000007049 -0.000014060 13 6 -0.000000066 -0.000003247 -0.000001124 14 6 -0.000000211 0.000000627 -0.000000902 15 6 0.000006789 0.000000439 -0.000004280 16 6 0.000001367 -0.000002869 -0.000001239 17 6 0.000000024 -0.000000118 -0.000003417 18 6 0.000001410 -0.000002352 -0.000002194 19 6 0.000001468 -0.000001291 -0.000003342 20 1 0.000071025 -0.000104276 0.000068407 21 1 -0.000000420 -0.000001186 0.000004964 22 1 -0.000002221 -0.000000906 -0.000003101 23 1 0.000003952 -0.000002319 -0.000005197 24 1 0.000003866 0.000006327 0.000001506 25 1 -0.000000029 0.000001562 0.000002822 26 1 0.000000328 -0.000001459 -0.000001651 27 1 -0.000000057 -0.000001186 -0.000001969 28 1 0.000000469 -0.000002228 -0.000003147 29 1 0.000000476 -0.000002123 -0.000003514 30 1 0.000001390 -0.000009822 0.000001999 31 1 0.000054064 -0.000128259 0.000035143 32 8 -0.000057846 0.000150052 -0.000046378 33 1 0.000001082 -0.000005713 0.000003273 34 8 -0.000077786 0.000116284 -0.000053299 35 1 0.000014575 0.000006438 0.000023386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150052 RMS 0.000030724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149184 RMS 0.000014714 Search for a saddle point. Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02898 0.00033 0.00154 0.00200 0.00320 Eigenvalues --- 0.00481 0.00608 0.00674 0.00764 0.00898 Eigenvalues --- 0.00983 0.01282 0.01344 0.01443 0.01629 Eigenvalues --- 0.01673 0.01772 0.01894 0.02016 0.02329 Eigenvalues --- 0.02452 0.02596 0.02716 0.02829 0.02847 Eigenvalues --- 0.02931 0.03015 0.03321 0.03887 0.03991 Eigenvalues --- 0.04005 0.04087 0.04267 0.04569 0.04855 Eigenvalues --- 0.05093 0.05143 0.06347 0.06651 0.07166 Eigenvalues --- 0.07172 0.07439 0.08021 0.08376 0.10107 Eigenvalues --- 0.10558 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13264 0.14725 0.15379 0.15888 0.17265 Eigenvalues --- 0.18706 0.19254 0.19759 0.20269 0.21642 Eigenvalues --- 0.21908 0.22164 0.23169 0.23499 0.23664 Eigenvalues --- 0.25085 0.25258 0.25834 0.26967 0.27826 Eigenvalues --- 0.29130 0.30732 0.30991 0.32293 0.32572 Eigenvalues --- 0.33129 0.33765 0.33904 0.34306 0.35809 Eigenvalues --- 0.35879 0.36156 0.36165 0.36356 0.36485 Eigenvalues --- 0.37335 0.39134 0.40618 0.45252 0.45345 Eigenvalues --- 0.46158 0.46858 0.50077 0.52876 0.57455 Eigenvalues --- 0.59081 0.74971 0.81278 0.83464 Eigenvectors required to have negative eigenvalues: R36 R37 R2 R14 R35 1 -0.58845 0.51975 -0.36614 0.35257 0.20732 R33 A58 A56 A60 D5 1 -0.12543 -0.09972 -0.05953 -0.05753 0.05601 RFO step: Lambda0=1.276358812D-08 Lambda=-5.54625149D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169193 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38394 0.00000 0.00000 0.00012 0.00012 2.38406 R2 2.85831 0.00001 0.00000 0.00016 0.00016 2.85847 R3 2.29660 -0.00003 0.00000 0.00013 0.00013 2.29674 R4 2.27177 0.00000 0.00000 -0.00006 -0.00006 2.27172 R5 2.29662 -0.00001 0.00000 0.00003 0.00003 2.29665 R6 2.70994 0.00000 0.00000 -0.00008 -0.00008 2.70986 R7 2.62235 0.00000 0.00000 -0.00016 -0.00016 2.62219 R8 2.67115 -0.00002 0.00000 0.00015 0.00015 2.67130 R9 2.65783 -0.00001 0.00000 0.00010 0.00010 2.65792 R10 2.59917 0.00000 0.00000 -0.00013 -0.00013 2.59904 R11 1.90993 0.00000 0.00000 -0.00001 -0.00001 1.90992 R12 2.87440 0.00000 0.00000 -0.00013 -0.00013 2.87427 R13 2.64147 0.00001 0.00000 -0.00029 -0.00029 2.64118 R14 3.48556 0.00001 0.00000 0.00249 0.00248 3.48804 R15 2.88762 0.00000 0.00000 0.00002 0.00002 2.88764 R16 2.06265 0.00000 0.00000 0.00002 0.00002 2.06267 R17 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R18 2.85439 0.00000 0.00000 0.00004 0.00004 2.85442 R19 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 R20 2.06008 0.00000 0.00000 0.00000 0.00000 2.06007 R21 2.80891 0.00000 0.00000 -0.00006 -0.00006 2.80884 R22 2.80882 0.00000 0.00000 -0.00003 -0.00003 2.80879 R23 2.61992 0.00000 0.00000 -0.00001 -0.00001 2.61991 R24 2.60873 0.00000 0.00000 0.00000 0.00000 2.60873 R25 2.60868 0.00000 0.00000 -0.00001 -0.00001 2.60867 R26 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R27 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R28 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R29 2.04669 0.00000 0.00000 0.00000 0.00000 2.04668 R30 2.63484 0.00000 0.00000 0.00000 0.00000 2.63483 R31 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R32 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R33 1.92364 0.00013 0.00000 -0.00033 -0.00034 1.92330 R34 1.81613 0.00000 0.00000 0.00000 0.00000 1.81613 R35 1.93383 0.00015 0.00000 0.00012 0.00012 1.93396 R36 2.35019 -0.00001 0.00000 0.00105 0.00105 2.35124 R37 2.20847 -0.00001 0.00000 -0.00079 -0.00079 2.20769 R38 1.84541 -0.00003 0.00000 0.00035 0.00035 1.84577 A1 2.01391 0.00000 0.00000 0.00011 0.00010 2.01401 A2 2.21132 0.00000 0.00000 0.00019 0.00019 2.21151 A3 2.12925 0.00000 0.00000 -0.00021 -0.00021 2.12903 A4 1.93363 0.00000 0.00000 -0.00006 -0.00006 1.93357 A5 2.19617 0.00000 0.00000 0.00016 0.00016 2.19633 A6 2.02313 0.00000 0.00000 0.00002 0.00002 2.02315 A7 2.04065 0.00000 0.00000 0.00012 0.00012 2.04077 A8 2.04654 0.00000 0.00000 0.00014 0.00014 2.04668 A9 2.01163 0.00000 0.00000 0.00019 0.00019 2.01181 A10 1.80540 0.00000 0.00000 0.00059 0.00059 1.80599 A11 2.07610 0.00000 0.00000 0.00054 0.00054 2.07664 A12 1.85745 0.00000 0.00000 -0.00029 -0.00029 1.85716 A13 1.55675 0.00000 0.00000 -0.00186 -0.00186 1.55489 A14 1.94013 0.00000 0.00000 0.00001 0.00001 1.94014 A15 1.90513 0.00000 0.00000 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-0.03203 0.00000 0.00000 0.00014 0.00014 -0.03188 D62 -0.01636 0.00000 0.00000 0.00012 0.00012 -0.01624 D63 3.11691 0.00000 0.00000 -0.00003 -0.00003 3.11689 D64 -3.07445 0.00000 0.00000 0.00014 0.00014 -3.07431 D65 0.05144 0.00000 0.00000 0.00014 0.00014 0.05158 D66 0.04831 0.00000 0.00000 0.00008 0.00008 0.04840 D67 -3.10898 0.00000 0.00000 0.00008 0.00008 -3.10890 D68 -0.01984 0.00000 0.00000 -0.00012 -0.00012 -0.01996 D69 3.13578 0.00000 0.00000 -0.00012 -0.00012 3.13566 D70 3.12924 0.00000 0.00000 0.00001 0.00001 3.12924 D71 0.00167 0.00000 0.00000 0.00001 0.00001 0.00168 D72 -3.13239 0.00000 0.00000 0.00013 0.00013 -3.13226 D73 0.00929 0.00000 0.00000 0.00014 0.00014 0.00943 D74 -0.00009 0.00000 0.00000 -0.00004 -0.00004 -0.00013 D75 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D76 -3.12640 0.00000 0.00000 0.00002 0.00002 -3.12638 D77 0.01540 0.00000 0.00000 0.00003 0.00003 0.01543 D78 -0.00237 0.00000 0.00000 0.00002 0.00002 -0.00235 D79 3.13944 0.00000 0.00000 0.00002 0.00002 3.13946 D80 -0.00067 0.00000 0.00000 0.00004 0.00004 -0.00063 D81 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D82 3.14083 0.00000 0.00000 0.00003 0.00003 3.14086 D83 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00012 D84 0.00160 0.00000 0.00000 -0.00001 -0.00001 0.00158 D85 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D86 -3.14021 0.00000 0.00000 -0.00002 -0.00002 -3.14023 D87 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00018 D88 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D89 -3.14051 0.00000 0.00000 -0.00002 -0.00002 -3.14052 D90 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D91 0.00047 0.00000 0.00000 0.00000 0.00000 0.00046 D92 0.89342 0.00001 0.00000 0.01163 0.01163 0.90505 D93 -0.98592 0.00001 0.00000 0.01190 0.01189 -0.97402 D94 2.21095 -0.00001 0.00000 -0.00528 -0.00528 2.20567 D95 -2.31443 0.00000 0.00000 -0.00590 -0.00590 -2.32033 D96 0.22191 -0.00001 0.00000 -0.00462 -0.00462 0.21729 D97 1.97971 0.00000 0.00000 -0.00523 -0.00524 1.97448 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009780 0.001800 NO RMS Displacement 0.001692 0.001200 NO Predicted change in Energy=-2.709232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.553301 0.641068 1.858708 2 8 0 -1.076631 1.735639 -1.528056 3 8 0 -0.185855 -1.991689 0.977844 4 8 0 4.920351 -1.508010 -0.174243 5 7 0 -0.252447 -0.019244 -0.243776 6 7 0 3.263533 -0.206487 0.639975 7 6 0 1.162611 0.111855 -0.435525 8 6 0 1.766219 -0.566376 -1.655808 9 6 0 2.763633 -1.649778 -1.247869 10 6 0 1.918558 0.193340 0.737220 11 6 0 -1.243823 0.758450 -0.824992 12 6 0 -0.815947 -1.115926 0.447593 13 6 0 -2.546049 0.160305 -0.430347 14 6 0 -2.290529 -0.957443 0.349044 15 6 0 3.766404 -1.132968 -0.243400 16 6 0 -3.833816 0.564623 -0.720024 17 6 0 -3.311608 -1.724214 0.873540 18 6 0 -4.875289 -0.201244 -0.194074 19 6 0 -4.618738 -1.325940 0.589058 20 1 0 1.397515 1.926503 -0.678045 21 1 0 0.966324 -1.011027 -2.250671 22 1 0 2.270577 0.157739 -2.306424 23 1 0 2.232649 -2.475763 -0.760997 24 1 0 3.316413 -2.054466 -2.095851 25 1 0 3.861997 0.065996 1.407488 26 1 0 -4.026405 1.438864 -1.329546 27 1 0 -3.105877 -2.597548 1.480151 28 1 0 -5.901263 0.081175 -0.397217 29 1 0 -5.449457 -1.899900 0.981686 30 1 0 0.783201 3.494845 2.204482 31 1 0 0.772941 1.936210 1.817224 32 8 0 0.395527 2.861112 1.594800 33 1 0 0.789972 3.020858 0.425620 34 8 0 1.164906 2.917331 -0.675984 35 1 0 0.358570 2.893909 -1.226704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.425471 0.000000 3 O 3.275972 4.578863 0.000000 4 O 4.482015 6.951105 5.256861 0.000000 5 N 2.849066 2.325568 2.321062 5.383224 0.000000 6 N 2.264631 5.225824 3.898638 2.258752 3.630178 7 C 2.386673 2.973971 2.870691 4.100347 1.433995 8 C 3.722241 3.660245 3.574666 3.609745 2.523529 9 C 4.045207 5.127103 3.710820 2.413339 3.572616 10 C 1.261590 4.059719 3.043157 3.568770 2.391821 11 C 3.878134 1.215381 3.454385 6.599800 1.387604 12 C 3.269802 3.478875 1.202141 5.783211 1.413589 13 C 4.719701 2.417815 3.490644 7.654802 2.308172 14 C 4.428244 3.499963 2.427902 7.250776 2.320653 15 C 3.530423 5.773581 4.224830 1.215333 4.170317 16 C 5.973000 3.102622 4.767086 9.012720 3.659770 17 C 5.498405 4.767952 3.138910 8.301190 3.676110 18 C 6.800747 4.467754 5.154597 9.882438 4.626690 19 C 6.601150 5.138283 4.499425 9.571311 4.633094 20 H 2.848109 2.623041 4.538860 4.945713 2.587836 21 H 4.467769 3.498572 3.565463 4.493649 2.548855 22 H 4.253989 3.781458 4.630390 3.787112 3.263662 23 H 4.127832 5.410695 3.017790 2.916259 3.532379 24 H 5.100295 5.829762 4.660196 2.561993 4.506559 25 H 2.421649 5.982907 4.561114 2.469713 4.434252 26 H 6.475690 2.971304 5.642922 9.490166 4.189002 27 H 5.686816 5.651872 3.024220 8.267070 4.214456 28 H 7.808534 5.224282 6.233254 10.939953 5.651792 29 H 7.500954 6.215912 5.264404 10.441393 5.661054 30 H 2.976013 4.526104 5.704890 6.913964 4.406286 31 H 1.512638 3.827799 4.129436 5.747139 3.020421 32 O 2.517674 3.631276 4.926288 6.533971 3.478029 33 H 2.880939 2.992131 5.136421 6.158775 3.282827 34 O 3.428831 2.673371 5.353333 5.825698 3.289250 35 H 4.002804 1.868744 5.387532 6.426073 3.134638 6 7 8 9 10 6 N 0.000000 7 C 2.381578 0.000000 8 C 2.764433 1.520997 0.000000 9 C 2.428363 2.515259 1.528074 0.000000 10 C 1.406511 1.397651 2.515344 2.837572 0.000000 11 C 4.836682 2.522042 3.392016 4.694475 3.572186 12 C 4.184046 2.490388 3.375483 3.996621 3.045583 13 C 5.918730 3.708980 4.541528 5.668992 4.614870 14 C 5.612145 3.699070 4.541979 5.345467 4.380799 15 C 1.375354 2.892444 2.513297 1.510497 2.476942 16 C 7.267501 5.024959 5.789235 6.979150 5.945689 17 C 6.752076 5.010333 5.789864 6.435408 5.572274 18 C 8.181447 6.050831 6.810258 7.846137 6.868723 19 C 7.961529 6.044916 6.810582 7.614366 6.713151 20 H 3.125515 1.845791 2.703037 3.870499 2.297458 21 H 3.778927 2.143396 1.091517 2.154980 3.359277 22 H 3.130478 2.174847 1.096367 2.151920 3.064140 23 H 2.859206 2.818985 2.159630 1.096011 3.076916 24 H 3.301904 3.476851 2.193434 1.090143 3.877231 25 H 1.010684 3.268866 3.765098 3.346820 2.059716 26 H 7.728479 5.430112 6.138561 7.459960 6.416030 27 H 6.855104 5.406539 6.139806 6.541522 5.795339 28 H 9.227784 7.064045 7.797029 8.876950 7.902477 29 H 8.882601 7.055146 7.797477 8.514008 7.663489 30 H 4.722243 4.307924 5.688733 6.504459 3.787061 31 H 3.490002 2.924892 4.394484 5.120250 2.348711 32 O 4.306659 3.502720 4.918630 5.834108 3.189369 33 H 4.071880 3.056588 4.260710 5.339546 3.060337 34 O 3.986755 2.815763 3.668494 4.872521 3.159946 35 H 4.640663 3.002045 3.760210 5.140999 3.685598 11 12 13 14 15 11 C 0.000000 12 C 2.305610 0.000000 13 C 1.486376 2.322240 0.000000 14 C 2.327712 1.486345 1.386399 0.000000 15 C 5.386844 4.634188 6.446283 6.088369 0.000000 16 C 2.599356 3.646246 1.380482 2.416883 7.802072 17 C 3.650256 2.603800 2.416116 1.380448 7.189950 18 C 3.808754 4.210301 2.368945 2.747325 8.691915 19 C 4.211207 3.811212 2.746661 2.369378 8.428572 20 H 2.891817 3.927193 4.328106 4.793091 3.893702 21 H 3.169915 3.235448 4.125817 4.167551 3.447384 22 H 3.860894 4.328217 5.169097 5.394333 2.856483 23 H 4.748693 3.550180 5.467553 4.898635 2.103190 24 H 5.506663 4.942304 6.484411 6.214401 2.117363 25 H 5.615413 4.919501 6.667052 6.326239 2.042568 26 H 2.908660 4.471266 2.152841 3.401943 8.277796 27 H 4.477014 2.916361 3.401348 2.152705 7.234906 28 H 4.725827 5.292183 3.356311 3.830540 9.744824 29 H 5.293228 4.729618 3.829890 3.356678 9.328511 30 H 4.557894 5.186824 5.398647 5.719557 6.025635 31 H 3.526438 3.703510 4.384188 4.462468 4.756769 32 O 3.600562 4.312839 4.477549 4.831993 5.540258 33 H 3.289201 4.437617 4.477106 5.032120 5.153737 34 O 3.238047 4.631778 4.629548 5.291936 4.833202 35 H 2.699856 4.501282 4.067381 4.932912 5.366187 16 17 18 19 20 16 C 0.000000 17 C 2.837415 0.000000 18 C 1.395651 2.429883 0.000000 19 C 2.429820 1.395758 1.394293 0.000000 20 H 5.405858 6.157190 6.641505 6.955517 0.000000 21 H 5.278911 5.345095 6.245781 6.273447 3.359786 22 H 6.320272 6.694379 7.460180 7.618909 2.557809 23 H 6.785840 5.828836 7.484491 7.077163 4.481548 24 H 7.738108 7.270284 8.611340 8.408692 4.641170 25 H 8.000030 7.412865 8.886877 8.633086 3.726206 26 H 1.083008 3.920406 2.167915 3.417022 5.484629 27 H 3.920458 1.083058 3.417034 2.167899 6.738352 28 H 2.147619 3.403023 1.083352 2.144197 7.533675 29 H 3.402938 2.147780 2.144181 1.083366 8.017299 30 H 6.201273 6.765903 7.171656 7.418255 3.338568 31 H 5.435171 5.565320 6.365259 6.420296 2.572266 32 O 5.340375 5.940394 6.352919 6.609520 2.653920 33 H 5.359571 6.288028 6.546842 6.940857 1.668771 34 O 5.524889 6.632054 6.814814 7.283969 1.017767 35 H 4.822696 6.261653 6.167623 6.773308 1.521942 21 22 23 24 25 21 H 0.000000 22 H 1.752198 0.000000 23 H 2.442982 3.053705 0.000000 24 H 2.575977 2.456006 1.770275 0.000000 25 H 4.788218 4.041557 3.717208 4.131271 0.000000 26 H 5.637179 6.499812 7.404277 8.167470 8.461856 27 H 5.746208 7.129938 5.791151 7.370789 7.459960 28 H 7.196663 8.392253 8.534096 9.613110 9.928668 29 H 7.238817 8.639703 7.898311 9.291696 9.526239 30 H 6.339149 5.804898 6.822252 7.463570 4.676665 31 H 5.027064 4.733957 5.314459 6.140595 3.634261 32 O 5.486977 5.103292 6.116128 6.805541 4.456925 33 H 4.842492 4.225365 5.805361 6.204808 4.374084 34 O 4.236870 3.390604 5.498432 5.600337 4.443565 35 H 4.082450 3.508304 5.706350 5.830152 5.216327 26 27 28 29 30 26 H 0.000000 27 H 5.003438 0.000000 28 H 2.495526 4.302820 0.000000 29 H 4.302815 2.495506 2.455638 0.000000 30 H 6.312584 7.264079 7.943805 8.333339 0.000000 31 H 5.760489 5.976103 7.272544 7.357452 1.606056 32 O 5.488904 6.486135 7.165594 7.563529 0.961053 33 H 5.364774 6.917815 7.354687 7.965773 1.840940 34 O 5.437161 7.300849 7.619202 8.348855 2.962483 35 H 4.621227 7.034598 6.912672 7.847979 3.509198 31 32 33 34 35 31 H 0.000000 32 O 1.023405 0.000000 33 H 1.764458 1.244221 0.000000 34 O 2.707826 2.398241 1.168257 0.000000 35 H 3.217824 2.821936 1.712425 0.976739 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.521499 0.630925 1.887116 2 8 0 -1.067486 1.752584 -1.522258 3 8 0 -0.193721 -1.999173 0.952989 4 8 0 4.925305 -1.480103 -0.124381 5 7 0 -0.252759 -0.013227 -0.246953 6 7 0 3.251806 -0.195197 0.682080 7 6 0 1.164147 0.126225 -0.418049 8 6 0 1.787197 -0.535397 -1.637678 9 6 0 2.783909 -1.619021 -1.228613 10 6 0 1.903851 0.197621 0.765660 11 6 0 -1.239718 0.766715 -0.832656 12 6 0 -0.820562 -1.120175 0.424241 13 6 0 -2.544427 0.158430 -0.462471 14 6 0 -2.294384 -0.967013 0.307567 15 6 0 3.770712 -1.109335 -0.204874 16 6 0 -3.829988 0.560404 -0.764927 17 6 0 -3.318962 -1.744167 0.809470 18 6 0 -4.874982 -0.215952 -0.261835 19 6 0 -4.623926 -1.348380 0.511878 20 1 0 1.394097 1.944530 -0.636757 21 1 0 0.997405 -0.976717 -2.248312 22 1 0 2.296998 0.198288 -2.273154 23 1 0 2.250150 -2.452817 -0.758371 24 1 0 3.349885 -2.011591 -2.073581 25 1 0 3.838639 0.071118 1.460658 26 1 0 -4.018296 1.440695 -1.367035 27 1 0 -3.117479 -2.623460 1.408856 28 1 0 -5.899392 0.064288 -0.475614 29 1 0 -5.457259 -1.930402 0.886697 30 1 0 0.733929 3.477184 2.254815 31 1 0 0.735927 1.923039 1.849788 32 8 0 0.357369 2.848763 1.632792 33 1 0 0.766804 3.023559 0.470942 34 8 0 1.157008 2.934245 -0.626595 35 1 0 0.358279 2.913591 -1.188399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5485599 0.2089522 0.1832033 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1767.1263820561 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1767.0987771202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00872 SCF Done: E(RwB97XD) = -1064.66864368 A.U. after 9 cycles Convg = 0.3908D-08 -V/T = 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000007065 -0.000007901 0.000004649 2 8 -0.000007657 -0.000023635 0.000011958 3 8 -0.000000551 0.000001525 -0.000000938 4 8 -0.000004878 0.000004694 0.000002203 5 7 -0.000000283 -0.000010499 0.000013100 6 7 -0.000003537 0.000003347 0.000000992 7 6 -0.000008693 -0.000008502 0.000003007 8 6 0.000002930 -0.000000007 0.000004791 9 6 0.000001356 0.000001926 0.000000124 10 6 0.000003051 0.000001096 0.000002313 11 6 0.000001472 0.000020253 -0.000016846 12 6 0.000004708 0.000004053 -0.000008849 13 6 0.000000017 -0.000001397 -0.000000820 14 6 -0.000000149 0.000000092 -0.000001075 15 6 0.000004402 -0.000003270 0.000001713 16 6 0.000000644 -0.000002363 -0.000001705 17 6 -0.000000359 -0.000000585 -0.000003151 18 6 0.000000739 -0.000001923 -0.000002631 19 6 0.000001068 -0.000001736 -0.000003095 20 1 0.000016978 -0.000071006 -0.000030367 21 1 0.000001986 0.000002269 -0.000000576 22 1 0.000003084 0.000001588 0.000002669 23 1 0.000002133 0.000001058 -0.000000478 24 1 0.000001220 0.000001366 0.000001312 25 1 -0.000000744 -0.000000670 0.000003933 26 1 0.000000482 -0.000001086 -0.000001861 27 1 0.000000179 -0.000001364 -0.000002141 28 1 0.000000231 -0.000002009 -0.000003328 29 1 0.000000176 -0.000002212 -0.000003540 30 1 -0.000006502 -0.000001424 0.000000453 31 1 0.000026736 -0.000072679 0.000018358 32 8 -0.000026599 0.000089854 -0.000028425 33 1 -0.000002796 -0.000002251 0.000005254 34 8 -0.000033772 0.000073849 0.000018501 35 1 0.000015864 0.000009549 0.000014495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089854 RMS 0.000017514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093041 RMS 0.000009736 Search for a saddle point. Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02874 0.00076 0.00146 0.00198 0.00320 Eigenvalues --- 0.00480 0.00608 0.00679 0.00772 0.00898 Eigenvalues --- 0.00981 0.01285 0.01346 0.01441 0.01629 Eigenvalues --- 0.01675 0.01772 0.01884 0.02016 0.02329 Eigenvalues --- 0.02447 0.02596 0.02702 0.02829 0.02845 Eigenvalues --- 0.02933 0.03015 0.03320 0.03889 0.03991 Eigenvalues --- 0.04004 0.04089 0.04267 0.04569 0.04856 Eigenvalues --- 0.05093 0.05143 0.06349 0.06652 0.07164 Eigenvalues --- 0.07177 0.07439 0.08021 0.08376 0.10107 Eigenvalues --- 0.10558 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13266 0.14725 0.15380 0.15888 0.17265 Eigenvalues --- 0.18706 0.19254 0.19757 0.20269 0.21642 Eigenvalues --- 0.21907 0.22157 0.23169 0.23457 0.23629 Eigenvalues --- 0.25085 0.25259 0.25826 0.26960 0.27824 Eigenvalues --- 0.29130 0.30913 0.30994 0.32294 0.32573 Eigenvalues --- 0.33130 0.33765 0.33910 0.34306 0.35809 Eigenvalues --- 0.35879 0.36156 0.36165 0.36355 0.36486 Eigenvalues --- 0.37333 0.39134 0.40618 0.45252 0.45345 Eigenvalues --- 0.46158 0.46858 0.50076 0.52876 0.57458 Eigenvalues --- 0.59079 0.74971 0.81277 0.83463 Eigenvectors required to have negative eigenvalues: R36 R37 R14 R2 R35 1 -0.58826 0.52090 0.35893 -0.35823 0.20229 R33 A58 A56 A60 D5 1 -0.12729 -0.10050 -0.06203 -0.05782 0.05640 RFO step: Lambda0=4.605782334D-09 Lambda=-1.81761016D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076573 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38406 0.00000 0.00000 -0.00005 -0.00005 2.38401 R2 2.85847 0.00001 0.00000 -0.00051 -0.00051 2.85796 R3 2.29674 -0.00003 0.00000 -0.00012 -0.00012 2.29662 R4 2.27172 0.00000 0.00000 0.00003 0.00003 2.27175 R5 2.29665 -0.00001 0.00000 -0.00003 -0.00003 2.29661 R6 2.70986 0.00000 0.00000 0.00003 0.00003 2.70989 R7 2.62219 0.00001 0.00000 0.00011 0.00011 2.62230 R8 2.67130 -0.00001 0.00000 -0.00013 -0.00013 2.67116 R9 2.65792 0.00000 0.00000 -0.00012 -0.00012 2.65780 R10 2.59904 0.00000 0.00000 0.00008 0.00008 2.59913 R11 1.90992 0.00000 0.00000 0.00001 0.00001 1.90993 R12 2.87427 0.00000 0.00000 0.00006 0.00006 2.87433 R13 2.64118 0.00001 0.00000 0.00019 0.00019 2.64137 R14 3.48804 0.00001 0.00000 -0.00180 -0.00181 3.48623 R15 2.88764 0.00000 0.00000 -0.00001 -0.00001 2.88763 R16 2.06267 0.00000 0.00000 -0.00001 -0.00001 2.06266 R17 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07183 R18 2.85442 0.00000 0.00000 -0.00003 -0.00003 2.85439 R19 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 R20 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 R21 2.80884 0.00000 0.00000 0.00003 0.00003 2.80887 R22 2.80879 0.00000 0.00000 0.00001 0.00001 2.80880 R23 2.61991 0.00000 0.00000 0.00000 0.00000 2.61991 R24 2.60873 0.00000 0.00000 0.00000 0.00000 2.60873 R25 2.60867 0.00000 0.00000 0.00000 0.00000 2.60867 R26 2.63740 0.00000 0.00000 0.00000 0.00000 2.63739 R27 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R28 2.63760 0.00000 0.00000 -0.00001 -0.00001 2.63759 R29 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R30 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R31 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R32 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R33 1.92330 0.00008 0.00000 0.00063 0.00063 1.92393 R34 1.81613 0.00000 0.00000 -0.00001 -0.00001 1.81611 R35 1.93396 0.00009 0.00000 0.00043 0.00043 1.93439 R36 2.35124 -0.00001 0.00000 -0.00027 -0.00027 2.35096 R37 2.20769 -0.00001 0.00000 0.00005 0.00005 2.20773 R38 1.84577 -0.00002 0.00000 -0.00022 -0.00022 1.84554 A1 2.01401 0.00000 0.00000 0.00000 0.00000 2.01401 A2 2.21151 0.00001 0.00000 -0.00012 -0.00012 2.21139 A3 2.12903 -0.00001 0.00000 0.00006 0.00006 2.12909 A4 1.93357 0.00000 0.00000 0.00004 0.00003 1.93361 A5 2.19633 0.00000 0.00000 -0.00003 -0.00003 2.19631 A6 2.02315 0.00000 0.00000 -0.00001 -0.00001 2.02315 A7 2.04077 0.00000 0.00000 -0.00007 -0.00007 2.04070 A8 2.04668 -0.00001 0.00000 -0.00008 -0.00008 2.04660 A9 2.01181 0.00000 0.00000 -0.00012 -0.00012 2.01169 A10 1.80599 0.00001 0.00000 -0.00009 -0.00009 1.80590 A11 2.07664 0.00000 0.00000 -0.00024 -0.00024 2.07640 A12 1.85716 0.00000 0.00000 0.00002 0.00002 1.85719 A13 1.55489 -0.00001 0.00000 0.00087 0.00087 1.55576 A14 1.94014 0.00000 0.00000 0.00007 0.00007 1.94021 A15 1.90505 0.00000 0.00000 0.00001 0.00001 1.90506 A16 1.94352 0.00000 0.00000 -0.00010 -0.00010 1.94343 A17 1.91241 0.00000 0.00000 0.00007 0.00007 1.91247 A18 1.90331 0.00000 0.00000 -0.00006 -0.00006 1.90325 A19 1.85747 0.00000 0.00000 0.00001 0.00001 1.85748 A20 1.94795 0.00000 0.00000 -0.00011 -0.00011 1.94784 A21 1.91419 0.00000 0.00000 0.00004 0.00004 1.91424 A22 1.96765 0.00000 0.00000 0.00002 0.00002 1.96767 A23 1.85883 0.00000 0.00000 0.00004 0.00004 1.85887 A24 1.88353 0.00000 0.00000 0.00001 0.00001 1.88353 A25 1.88750 0.00000 0.00000 0.00000 0.00000 1.88751 A26 2.02550 0.00000 0.00000 0.00000 0.00000 2.02551 A27 2.22685 0.00001 0.00000 -0.00004 -0.00004 2.22682 A28 2.02931 0.00000 0.00000 0.00004 0.00004 2.02935 A29 2.20761 0.00001 0.00000 -0.00004 -0.00004 2.20757 A30 2.21138 0.00000 0.00000 0.00009 0.00009 2.21147 A31 1.86417 0.00000 0.00000 -0.00006 -0.00006 1.86412 A32 2.17971 0.00000 0.00000 0.00002 0.00002 2.17973 A33 2.24839 0.00000 0.00000 -0.00003 -0.00003 2.24836 A34 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2.40160 0.00001 0.00000 0.00390 0.00390 2.40550 D44 -1.78662 0.00000 0.00000 0.00394 0.00394 -1.78268 D45 -0.87527 0.00000 0.00000 -0.00028 -0.00028 -0.87555 D46 1.18043 0.00000 0.00000 -0.00027 -0.00027 1.18016 D47 -2.99856 0.00000 0.00000 -0.00022 -0.00022 -2.99878 D48 -2.98242 0.00000 0.00000 -0.00039 -0.00039 -2.98280 D49 -0.92672 0.00000 0.00000 -0.00038 -0.00038 -0.92709 D50 1.17749 0.00000 0.00000 -0.00033 -0.00033 1.17716 D51 1.27406 0.00000 0.00000 -0.00040 -0.00040 1.27367 D52 -2.95342 0.00000 0.00000 -0.00038 -0.00038 -2.95381 D53 -0.84922 0.00000 0.00000 -0.00034 -0.00034 -0.84956 D54 -2.57025 0.00000 0.00000 -0.00007 -0.00007 -2.57032 D55 0.60126 0.00000 0.00000 -0.00014 -0.00014 0.60112 D56 1.62424 0.00000 0.00000 -0.00008 -0.00008 1.62416 D57 -1.48743 0.00000 0.00000 -0.00016 -0.00016 -1.48760 D58 -0.39901 0.00000 0.00000 -0.00011 -0.00011 -0.39913 D59 2.77250 0.00000 0.00000 -0.00019 -0.00019 2.77231 D60 3.11818 0.00000 0.00000 -0.00016 -0.00016 3.11802 D61 -0.03188 0.00000 0.00000 -0.00004 -0.00004 -0.03193 D62 -0.01624 0.00000 0.00000 -0.00008 -0.00008 -0.01632 D63 3.11689 0.00000 0.00000 0.00003 0.00003 3.11692 D64 -3.07431 0.00000 0.00000 -0.00002 -0.00002 -3.07433 D65 0.05158 0.00000 0.00000 -0.00007 -0.00007 0.05151 D66 0.04840 0.00000 0.00000 0.00001 0.00001 0.04841 D67 -3.10890 0.00000 0.00000 -0.00004 -0.00004 -3.10893 D68 -0.01996 0.00000 0.00000 0.00004 0.00004 -0.01992 D69 3.13566 0.00000 0.00000 0.00009 0.00009 3.13575 D70 3.12924 0.00000 0.00000 -0.00006 -0.00006 3.12919 D71 0.00168 0.00000 0.00000 -0.00001 -0.00001 0.00167 D72 -3.13226 0.00000 0.00000 -0.00011 -0.00011 -3.13237 D73 0.00943 0.00000 0.00000 -0.00010 -0.00010 0.00933 D74 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00011 D75 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D76 -3.12638 0.00000 0.00000 0.00006 0.00006 -3.12632 D77 0.01543 0.00000 0.00000 0.00005 0.00005 0.01548 D78 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D79 3.13946 0.00000 0.00000 -0.00001 -0.00001 3.13945 D80 -0.00063 0.00000 0.00000 -0.00001 -0.00001 -0.00064 D81 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D82 3.14086 0.00000 0.00000 -0.00002 -0.00002 3.14084 D83 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D84 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D85 -3.14119 0.00000 0.00000 -0.00001 -0.00001 -3.14120 D86 -3.14023 0.00000 0.00000 0.00001 0.00001 -3.14021 D87 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D88 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D89 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D90 3.14087 0.00000 0.00000 -0.00001 -0.00001 3.14086 D91 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D92 0.90505 0.00000 0.00000 -0.00395 -0.00395 0.90109 D93 -0.97402 0.00000 0.00000 -0.00419 -0.00419 -0.97822 D94 2.20567 0.00000 0.00000 0.00136 0.00136 2.20704 D95 -2.32033 0.00001 0.00000 0.00171 0.00171 -2.31862 D96 0.21729 0.00000 0.00000 0.00126 0.00126 0.21855 D97 1.97448 0.00000 0.00000 0.00161 0.00160 1.97608 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004036 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-8.857848D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.553558 0.641617 1.858712 2 8 0 -1.076935 1.735880 -1.527970 3 8 0 -0.185359 -1.991321 0.977732 4 8 0 4.919287 -1.509768 -0.173584 5 7 0 -0.252428 -0.018799 -0.243665 6 7 0 3.263319 -0.206839 0.640084 7 6 0 1.162590 0.112647 -0.435578 8 6 0 1.766200 -0.565886 -1.655734 9 6 0 2.762690 -1.650071 -1.247647 10 6 0 1.918620 0.193702 0.737263 11 6 0 -1.243986 0.758735 -0.824918 12 6 0 -0.815644 -1.115643 0.447534 13 6 0 -2.546073 0.160242 -0.430287 14 6 0 -2.290272 -0.957520 0.348988 15 6 0 3.765644 -1.133906 -0.243056 16 6 0 -3.833942 0.564218 -0.719982 17 6 0 -3.311158 -1.724637 0.873354 18 6 0 -4.875222 -0.201997 -0.194160 19 6 0 -4.618385 -1.326705 0.588861 20 1 0 1.396640 1.926348 -0.678739 21 1 0 0.966216 -1.009772 -2.251042 22 1 0 2.271386 0.158006 -2.305949 23 1 0 2.231025 -2.475655 -0.760849 24 1 0 3.315321 -2.055175 -2.095528 25 1 0 3.861854 0.065169 1.407717 26 1 0 -4.026749 1.438462 -1.329431 27 1 0 -3.105204 -2.597986 1.479869 28 1 0 -5.901267 0.080149 -0.397327 29 1 0 -5.448960 -1.900948 0.981384 30 1 0 0.783993 3.495534 2.204346 31 1 0 0.773572 1.936665 1.817165 32 8 0 0.396231 2.861837 1.594691 33 1 0 0.790556 3.021362 0.425594 34 8 0 1.165280 2.917809 -0.676105 35 1 0 0.359065 2.896045 -1.226859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.425666 0.000000 3 O 3.276022 4.578807 0.000000 4 O 4.481832 6.951494 5.254982 0.000000 5 N 2.849162 2.325543 2.321023 5.382800 0.000000 6 N 2.264556 5.226129 3.897661 2.258741 3.629994 7 C 2.386719 2.973832 2.870730 4.100444 1.434011 8 C 3.722178 3.660309 3.574296 3.609660 2.523510 9 C 4.045158 5.126984 3.709415 2.413339 3.572110 10 C 1.261565 4.059919 3.042840 3.568677 2.391825 11 C 3.878381 1.215319 3.454424 6.599718 1.387660 12 C 3.269939 3.478803 1.202156 5.781916 1.413518 13 C 4.719981 2.417831 3.490661 7.654178 2.308179 14 C 4.428491 3.499937 2.427905 7.249538 2.320611 15 C 3.530331 5.773842 4.223258 1.215315 4.169937 16 C 5.973342 3.102697 4.767093 9.012158 3.659785 17 C 5.498686 4.767943 3.138891 8.299547 3.676063 18 C 6.801116 4.467818 5.154593 9.881452 4.626687 19 C 6.601492 5.138314 4.499407 9.569850 4.633065 20 H 2.848476 2.622221 4.538144 4.946829 2.586951 21 H 4.467900 3.497985 3.565746 4.493618 2.548860 22 H 4.253652 3.782353 4.630094 3.786797 3.264034 23 H 4.127765 5.410000 3.015983 2.916260 3.531453 24 H 5.100247 5.829763 4.658730 2.562039 4.506114 25 H 2.421553 5.983408 4.560040 2.469636 4.434121 26 H 6.476036 2.971410 5.642933 9.489974 4.189033 27 H 5.687057 5.651846 3.024183 8.265022 4.214392 28 H 7.808929 5.224364 6.233248 10.939026 5.651795 29 H 7.501306 6.215945 5.264378 10.439708 5.661021 30 H 2.975993 4.526546 5.705243 6.914352 4.406525 31 H 1.512367 3.828135 4.129560 5.746994 3.020519 32 O 2.517636 3.631668 4.926665 6.534199 3.478272 33 H 2.880830 2.992725 5.136561 6.159267 3.283033 34 O 3.428864 2.673978 5.353406 5.826537 3.289464 35 H 4.003749 1.870494 5.389152 6.427768 3.136385 6 7 8 9 10 6 N 0.000000 7 C 2.381634 0.000000 8 C 2.764247 1.521030 0.000000 9 C 2.428390 2.515343 1.528066 0.000000 10 C 1.406447 1.397751 2.515282 2.837574 0.000000 11 C 4.836772 2.522028 3.392063 4.694092 3.572359 12 C 4.183412 2.490380 3.375187 3.995463 3.045411 13 C 5.918571 3.708973 4.541440 5.668182 4.614952 14 C 5.611651 3.699061 4.541723 5.344277 4.380735 15 C 1.375398 2.892551 2.513183 1.510479 2.476907 16 C 7.267423 5.024952 5.789159 6.978329 5.945824 17 C 6.751435 5.010323 5.789521 6.433960 5.572174 18 C 8.181188 6.050823 6.810073 7.845027 6.868800 19 C 7.961030 6.044906 6.810285 7.612990 6.713129 20 H 3.126384 1.844836 2.702281 3.870468 2.297736 21 H 3.778888 2.143431 1.091513 2.155018 3.359374 22 H 3.129881 2.174805 1.096364 2.151866 3.063798 23 H 2.859331 2.818983 2.159654 1.096007 3.076915 24 H 3.301913 3.476944 2.193441 1.090143 3.877233 25 H 1.010689 3.268947 3.764934 3.346815 2.059657 26 H 7.728590 5.430102 6.138578 7.459371 6.416235 27 H 6.854262 5.406527 6.139382 6.539883 5.795153 28 H 9.227580 7.064036 7.796858 8.875859 7.902584 29 H 8.882021 7.055135 7.797134 8.512503 7.663445 30 H 4.722451 4.307721 5.688592 6.504518 3.787058 31 H 3.489838 2.924590 4.394212 5.119994 2.348455 32 O 4.306767 3.502477 4.918471 5.834066 3.189325 33 H 4.072081 3.056247 4.260534 5.339601 3.060282 34 O 3.987173 2.815456 3.668365 4.872772 3.160046 35 H 4.641989 3.003179 3.761505 5.142472 3.686821 11 12 13 14 15 11 C 0.000000 12 C 2.305625 0.000000 13 C 1.486391 2.322249 0.000000 14 C 2.327724 1.486352 1.386397 0.000000 15 C 5.386748 4.633082 6.445747 6.087343 0.000000 16 C 2.599370 3.646252 1.380480 2.416878 7.801590 17 C 3.650269 2.603802 2.416114 1.380448 7.188634 18 C 3.808771 4.210308 2.368946 2.747324 8.691111 19 C 4.211223 3.811216 2.746662 2.369378 8.427408 20 H 2.890951 3.926373 4.327337 4.792310 3.894504 21 H 3.169611 3.235513 4.125561 4.167445 3.447350 22 H 3.861628 4.328234 5.169723 5.394610 2.856112 23 H 4.747745 3.548522 5.466067 4.896794 2.103202 24 H 5.506344 4.941129 6.483599 6.213146 2.117353 25 H 5.615629 4.918867 6.666995 6.325776 2.042569 26 H 2.908665 4.471271 2.152837 3.401937 8.277602 27 H 4.477025 2.916358 3.401345 2.152704 7.233295 28 H 4.725842 5.292190 3.356311 3.830539 9.744070 29 H 5.293245 4.729621 3.829891 3.356678 9.327193 30 H 4.558422 5.187310 5.399519 5.720415 6.025922 31 H 3.526849 3.703792 4.384833 4.463069 4.756618 32 O 3.601092 4.313347 4.478427 4.832863 5.540417 33 H 3.289776 4.437924 4.477905 5.032779 5.154076 34 O 3.238566 4.631993 4.630199 5.292431 4.833821 35 H 2.701745 4.503018 4.069271 4.934799 5.367789 16 17 18 19 20 16 C 0.000000 17 C 2.837407 0.000000 18 C 1.395649 2.429879 0.000000 19 C 2.429816 1.395754 1.394293 0.000000 20 H 5.405191 6.156464 6.640852 6.954833 0.000000 21 H 5.278552 5.344980 6.245451 6.273218 3.358303 22 H 6.321024 6.694559 7.460782 7.619268 2.557347 23 H 6.784270 5.826700 7.482606 7.075042 4.481136 24 H 7.737268 7.268682 8.610137 8.407159 4.641245 25 H 8.000089 7.412222 8.886725 8.632630 3.727542 26 H 1.083008 3.920399 2.167914 3.417020 5.484030 27 H 3.920451 1.083059 3.417031 2.167895 6.737640 28 H 2.147617 3.403020 1.083352 2.144199 7.533067 29 H 3.402934 2.147778 2.144181 1.083366 8.016635 30 H 6.202390 6.766978 7.172955 7.419533 3.339141 31 H 5.435983 5.566051 6.366174 6.421177 2.572520 32 O 5.341454 5.941448 6.354155 6.610746 2.654137 33 H 5.360587 6.288804 6.547914 6.941829 1.669115 34 O 5.525717 6.632618 6.815653 7.284698 1.018101 35 H 4.824485 6.263556 6.169448 6.775210 1.522271 21 22 23 24 25 21 H 0.000000 22 H 1.752196 0.000000 23 H 2.443201 3.053709 0.000000 24 H 2.575917 2.456064 1.770275 0.000000 25 H 4.788187 4.040981 3.717266 4.131257 0.000000 26 H 5.636747 6.500744 7.402928 8.166910 8.462149 27 H 5.746180 7.129911 5.788878 7.368938 7.459054 28 H 7.196285 8.392924 8.532201 9.611920 9.928592 29 H 7.238594 8.640000 7.896064 9.289984 9.525682 30 H 6.338886 5.804670 6.822125 7.463707 4.677099 31 H 5.026819 4.733619 5.314028 6.140395 3.634231 32 O 5.486702 5.103127 6.115870 6.805573 4.457225 33 H 4.842032 4.225280 5.805152 6.204976 4.374530 34 O 4.236265 3.390630 5.498405 5.600715 4.444253 35 H 4.083257 3.509738 5.707588 5.831691 5.217699 26 27 28 29 30 26 H 0.000000 27 H 5.003432 0.000000 28 H 2.495526 4.302818 0.000000 29 H 4.302814 2.495504 2.455640 0.000000 30 H 6.313665 7.265102 7.945204 8.334707 0.000000 31 H 5.761280 5.976765 7.273520 7.358376 1.606266 32 O 5.489922 6.487134 7.166897 7.564821 0.961046 33 H 5.365829 6.918491 7.355844 7.966780 1.840881 34 O 5.438058 7.301319 7.620113 8.349602 2.962456 35 H 4.622817 7.036470 6.914416 7.849880 3.509006 31 32 33 34 35 31 H 0.000000 32 O 1.023633 0.000000 33 H 1.764462 1.244077 0.000000 34 O 2.707854 2.398142 1.168282 0.000000 35 H 3.218433 2.822002 1.712452 0.976620 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.521963 0.631407 1.886961 2 8 0 -1.067864 1.752904 -1.522080 3 8 0 -0.193206 -1.998790 0.952842 4 8 0 4.924176 -1.482043 -0.124281 5 7 0 -0.252763 -0.012751 -0.246846 6 7 0 3.251655 -0.195669 0.681835 7 6 0 1.164093 0.126997 -0.418236 8 6 0 1.787003 -0.534934 -1.637811 9 6 0 2.782790 -1.619391 -1.228730 10 6 0 1.903996 0.197916 0.765496 11 6 0 -1.239928 0.767077 -0.832486 12 6 0 -0.820257 -1.119846 0.424217 13 6 0 -2.544485 0.158490 -0.462202 14 6 0 -2.294128 -0.966986 0.307683 15 6 0 3.769895 -1.110405 -0.204960 16 6 0 -3.830159 0.560175 -0.764552 17 6 0 -3.318492 -1.744452 0.809541 18 6 0 -4.874938 -0.216494 -0.261503 19 6 0 -4.623566 -1.348952 0.512063 20 1 0 1.393252 1.944354 -0.637603 21 1 0 0.997050 -0.975445 -2.248813 22 1 0 2.297596 0.198518 -2.272914 23 1 0 2.248362 -2.452775 -0.758529 24 1 0 3.348522 -2.012388 -2.073664 25 1 0 3.838643 0.070137 1.460478 26 1 0 -4.018709 1.440483 -1.366560 27 1 0 -3.116762 -2.623775 1.408801 28 1 0 -5.899427 0.063515 -0.475208 29 1 0 -5.456737 -1.931229 0.886845 30 1 0 0.735072 3.477834 2.254646 31 1 0 0.736811 1.923459 1.849666 32 8 0 0.358342 2.849473 1.632676 33 1 0 0.767553 3.024047 0.470868 34 8 0 1.157440 2.934710 -0.626807 35 1 0 0.358770 2.915753 -1.188548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5484015 0.2089879 0.1832087 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1767.1294328368 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1767.1018279456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00872 SCF Done: E(RwB97XD) = -1064.66864371 A.U. after 8 cycles Convg = 0.5510D-08 -V/T = 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000711 -0.000000266 0.000002528 2 8 0.000002109 0.000007138 -0.000004981 3 8 0.000000893 -0.000001043 0.000000206 4 8 0.000002150 0.000000814 0.000002565 5 7 0.000001193 0.000002411 -0.000002351 6 7 0.000000136 0.000001792 0.000001881 7 6 0.000003803 0.000004754 0.000000534 8 6 0.000000125 0.000000619 0.000000501 9 6 0.000000286 0.000001015 0.000001350 10 6 -0.000001820 -0.000001964 -0.000002106 11 6 -0.000000653 -0.000007489 0.000004229 12 6 -0.000001453 -0.000001616 0.000000968 13 6 0.000000270 -0.000000285 -0.000001416 14 6 0.000000426 -0.000001392 -0.000001444 15 6 -0.000000048 0.000002502 0.000001351 16 6 -0.000000023 -0.000000826 -0.000002110 17 6 0.000000218 -0.000001784 -0.000001822 18 6 -0.000000155 -0.000001603 -0.000002672 19 6 -0.000000221 -0.000001938 -0.000002665 20 1 -0.000006485 0.000019733 0.000004648 21 1 0.000001429 0.000001404 -0.000000039 22 1 0.000001403 0.000001318 0.000001573 23 1 0.000001199 0.000000804 0.000000660 24 1 0.000002011 0.000001836 0.000001281 25 1 -0.000000935 0.000000935 0.000002000 26 1 0.000000103 -0.000001061 -0.000001753 27 1 0.000000162 -0.000001526 -0.000002273 28 1 0.000000095 -0.000002036 -0.000003081 29 1 0.000000110 -0.000002251 -0.000003307 30 1 -0.000000456 -0.000000486 0.000001163 31 1 -0.000012940 0.000029217 -0.000005952 32 8 0.000003819 -0.000028332 0.000010552 33 1 -0.000002125 0.000001643 0.000005276 34 8 0.000010123 -0.000020934 -0.000002298 35 1 -0.000004040 -0.000001101 -0.000002996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029217 RMS 0.000005704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030161 RMS 0.000002886 Search for a saddle point. Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02860 0.00051 0.00146 0.00194 0.00320 Eigenvalues --- 0.00479 0.00601 0.00683 0.00776 0.00901 Eigenvalues --- 0.00981 0.01288 0.01349 0.01440 0.01629 Eigenvalues --- 0.01676 0.01772 0.01883 0.02016 0.02329 Eigenvalues --- 0.02453 0.02596 0.02699 0.02829 0.02848 Eigenvalues --- 0.02934 0.03016 0.03322 0.03891 0.03991 Eigenvalues --- 0.04005 0.04090 0.04272 0.04570 0.04856 Eigenvalues --- 0.05094 0.05145 0.06353 0.06652 0.07163 Eigenvalues --- 0.07185 0.07439 0.08021 0.08376 0.10107 Eigenvalues --- 0.10558 0.10668 0.10703 0.12009 0.12269 Eigenvalues --- 0.13272 0.14728 0.15383 0.15889 0.17267 Eigenvalues --- 0.18706 0.19254 0.19755 0.20269 0.21642 Eigenvalues --- 0.21906 0.22152 0.23170 0.23422 0.23618 Eigenvalues --- 0.25085 0.25261 0.25820 0.26956 0.27824 Eigenvalues --- 0.29129 0.30946 0.30990 0.32295 0.32573 Eigenvalues --- 0.33130 0.33766 0.33913 0.34307 0.35810 Eigenvalues --- 0.35879 0.36156 0.36165 0.36354 0.36487 Eigenvalues --- 0.37334 0.39134 0.40618 0.45252 0.45345 Eigenvalues --- 0.46158 0.46858 0.50077 0.52876 0.57459 Eigenvalues --- 0.59087 0.74975 0.81278 0.83466 Eigenvectors required to have negative eigenvalues: R36 R37 R14 R2 R35 1 -0.58670 0.52059 0.36167 -0.35906 0.20166 R33 A58 A56 A60 D5 1 -0.12664 -0.09957 -0.06370 -0.05808 0.05557 RFO step: Lambda0=3.353382814D-10 Lambda=-1.34658878D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031029 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38401 0.00000 0.00000 -0.00001 -0.00001 2.38400 R2 2.85796 0.00000 0.00000 0.00024 0.00024 2.85820 R3 2.29662 0.00001 0.00000 0.00002 0.00002 2.29664 R4 2.27175 0.00000 0.00000 0.00000 0.00000 2.27175 R5 2.29661 0.00000 0.00000 0.00000 0.00000 2.29662 R6 2.70989 0.00000 0.00000 0.00001 0.00001 2.70989 R7 2.62230 0.00000 0.00000 -0.00001 -0.00001 2.62229 R8 2.67116 0.00000 0.00000 0.00002 0.00002 2.67118 R9 2.65780 0.00000 0.00000 0.00001 0.00001 2.65781 R10 2.59913 0.00000 0.00000 0.00000 0.00000 2.59913 R11 1.90993 0.00000 0.00000 0.00000 0.00000 1.90992 R12 2.87433 0.00000 0.00000 0.00000 0.00000 2.87433 R13 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R14 3.48623 0.00000 0.00000 -0.00004 -0.00004 3.48620 R15 2.88763 0.00000 0.00000 0.00000 0.00000 2.88763 R16 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R17 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R18 2.85439 0.00000 0.00000 0.00001 0.00001 2.85440 R19 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 R20 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 R21 2.80887 0.00000 0.00000 0.00000 0.00000 2.80887 R22 2.80880 0.00000 0.00000 0.00000 0.00000 2.80880 R23 2.61991 0.00000 0.00000 0.00000 0.00000 2.61991 R24 2.60873 0.00000 0.00000 0.00000 0.00000 2.60873 R25 2.60867 0.00000 0.00000 0.00000 0.00000 2.60867 R26 2.63739 0.00000 0.00000 0.00000 0.00000 2.63740 R27 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R28 2.63759 0.00000 0.00000 0.00000 0.00000 2.63760 R29 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R30 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R31 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R32 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R33 1.92393 -0.00002 0.00000 -0.00009 -0.00009 1.92384 R34 1.81611 0.00000 0.00000 0.00001 0.00001 1.81612 R35 1.93439 -0.00003 0.00000 -0.00016 -0.00016 1.93422 R36 2.35096 0.00000 0.00000 -0.00014 -0.00014 2.35082 R37 2.20773 0.00001 0.00000 0.00018 0.00018 2.20791 R38 1.84554 0.00001 0.00000 0.00000 0.00000 1.84555 A1 2.01401 0.00000 0.00000 0.00007 0.00007 2.01409 A2 2.21139 0.00000 0.00000 -0.00003 -0.00003 2.21136 A3 2.12909 0.00000 0.00000 0.00003 0.00003 2.12912 A4 1.93361 0.00000 0.00000 0.00000 0.00000 1.93360 A5 2.19631 0.00000 0.00000 -0.00002 -0.00002 2.19628 A6 2.02315 0.00000 0.00000 0.00000 0.00000 2.02314 A7 2.04070 0.00000 0.00000 -0.00001 -0.00001 2.04069 A8 2.04660 0.00000 0.00000 -0.00001 -0.00001 2.04659 A9 2.01169 0.00000 0.00000 -0.00001 -0.00001 2.01167 A10 1.80590 0.00000 0.00000 -0.00014 -0.00014 1.80576 A11 2.07640 0.00000 0.00000 -0.00002 -0.00002 2.07637 A12 1.85719 0.00000 0.00000 0.00016 0.00016 1.85735 A13 1.55576 0.00000 0.00000 0.00004 0.00004 1.55581 A14 1.94021 0.00000 0.00000 -0.00002 -0.00002 1.94020 A15 1.90506 0.00000 0.00000 0.00001 0.00001 1.90508 A16 1.94343 0.00000 0.00000 -0.00001 -0.00001 1.94341 A17 1.91247 0.00000 0.00000 0.00003 0.00003 1.91250 A18 1.90325 0.00000 0.00000 -0.00001 -0.00001 1.90324 A19 1.85748 0.00000 0.00000 0.00000 0.00000 1.85748 A20 1.94784 0.00000 0.00000 -0.00003 -0.00003 1.94781 A21 1.91424 0.00000 0.00000 0.00001 0.00001 1.91425 A22 1.96767 0.00000 0.00000 0.00001 0.00001 1.96768 A23 1.85887 0.00000 0.00000 0.00001 0.00001 1.85889 A24 1.88353 0.00000 0.00000 -0.00001 -0.00001 1.88353 A25 1.88751 0.00000 0.00000 0.00000 0.00000 1.88751 A26 2.02551 0.00000 0.00000 0.00001 0.00001 2.02552 A27 2.22682 0.00000 0.00000 0.00001 0.00001 2.22683 A28 2.02935 0.00000 0.00000 -0.00002 -0.00002 2.02933 A29 2.20757 0.00000 0.00000 -0.00002 -0.00002 2.20756 A30 2.21147 0.00000 0.00000 0.00001 0.00001 2.21148 A31 1.86412 0.00000 0.00000 0.00000 0.00000 1.86412 A32 2.17973 0.00000 0.00000 0.00001 0.00001 2.17973 A33 2.24836 0.00000 0.00000 0.00000 0.00000 2.24835 A34 1.85494 0.00000 0.00000 0.00000 0.00000 1.85494 A35 1.88834 0.00000 0.00000 0.00000 0.00000 1.88833 A36 2.27011 0.00000 0.00000 0.00000 0.00000 2.27012 A37 2.12471 0.00000 0.00000 0.00000 0.00000 2.12470 A38 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A39 2.27759 0.00000 0.00000 0.00000 0.00000 2.27759 A40 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A41 2.11583 0.00000 0.00000 0.00000 0.00000 2.11583 A42 2.16837 0.00000 0.00000 0.00000 0.00000 2.16836 A43 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A44 2.04465 0.00000 0.00000 0.00000 0.00000 2.04465 A45 2.11812 0.00000 0.00000 0.00000 0.00000 2.11812 A46 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A47 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 A48 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A49 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A50 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A51 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A52 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A53 2.11410 0.00000 0.00000 0.00000 0.00000 2.11410 A54 2.08641 0.00000 0.00000 0.00000 0.00000 2.08640 A55 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A56 2.76042 0.00000 0.00000 0.00001 0.00001 2.76043 A57 1.88531 0.00000 0.00000 -0.00004 -0.00004 1.88527 A58 1.96459 0.00000 0.00000 -0.00012 -0.00012 1.96447 A59 1.77551 0.00000 0.00000 -0.00005 -0.00005 1.77546 A60 1.73315 0.00000 0.00000 0.00002 0.00002 1.73318 A61 1.73598 0.00000 0.00000 0.00002 0.00002 1.73600 A62 1.84314 0.00000 0.00000 0.00006 0.00006 1.84321 A63 3.04555 0.00000 0.00000 -0.00003 -0.00003 3.04552 A64 2.92704 0.00000 0.00000 0.00003 0.00003 2.92707 A65 3.37668 0.00000 0.00000 0.00005 0.00005 3.37673 A66 3.17700 0.00000 0.00000 0.00010 0.00010 3.17710 D1 2.30992 0.00000 0.00000 0.00054 0.00054 2.31046 D2 -0.76997 0.00000 0.00000 0.00053 0.00053 -0.76944 D3 -2.26471 0.00000 0.00000 -0.00022 -0.00022 -2.26494 D4 -0.24906 0.00000 0.00000 -0.00041 -0.00041 -0.24947 D5 -1.46359 0.00000 0.00000 0.00021 0.00021 -1.46338 D6 2.24108 0.00000 0.00000 0.00030 0.00030 2.24138 D7 0.57420 0.00000 0.00000 0.00032 0.00032 0.57452 D8 1.51981 0.00000 0.00000 0.00019 0.00019 1.52000 D9 -1.05870 0.00000 0.00000 0.00027 0.00027 -1.05843 D10 -2.72558 0.00000 0.00000 0.00029 0.00029 -2.72528 D11 -0.08777 0.00000 0.00000 0.00000 0.00000 -0.08777 D12 3.04659 0.00000 0.00000 0.00001 0.00001 3.04661 D13 -3.08596 0.00000 0.00000 0.00002 0.00002 -3.08594 D14 0.04840 0.00000 0.00000 0.00003 0.00003 0.04844 D15 0.05739 0.00000 0.00000 -0.00002 -0.00002 0.05737 D16 -3.06630 0.00000 0.00000 -0.00002 -0.00002 -3.06631 D17 3.06348 0.00000 0.00000 -0.00004 -0.00004 3.06344 D18 -0.06021 0.00000 0.00000 -0.00004 -0.00004 -0.06025 D19 2.70063 0.00000 0.00000 -0.00017 -0.00017 2.70046 D20 -0.49548 0.00000 0.00000 -0.00016 -0.00016 -0.49565 D21 -0.20377 0.00000 0.00000 0.00003 0.00003 -0.20374 D22 2.88330 0.00000 0.00000 0.00004 0.00004 2.88334 D23 -3.02073 0.00000 0.00000 0.00018 0.00018 -3.02055 D24 0.09201 0.00000 0.00000 0.00020 0.00020 0.09221 D25 -0.11845 0.00000 0.00000 -0.00002 -0.00002 -0.11847 D26 2.99430 0.00000 0.00000 0.00000 0.00000 2.99429 D27 -2.04337 0.00000 0.00000 0.00023 0.00023 -2.04314 D28 0.06824 0.00000 0.00000 0.00026 0.00026 0.06850 D29 2.11382 0.00000 0.00000 0.00027 0.00027 2.11409 D30 0.51372 0.00000 0.00000 0.00014 0.00014 0.51387 D31 2.62533 0.00000 0.00000 0.00018 0.00018 2.62551 D32 -1.61227 0.00000 0.00000 0.00018 0.00018 -1.61209 D33 2.23015 0.00000 0.00000 0.00029 0.00029 2.23044 D34 -1.94143 0.00000 0.00000 0.00032 0.00032 -1.94111 D35 0.10415 0.00000 0.00000 0.00033 0.00033 0.10448 D36 -0.49017 0.00000 0.00000 -0.00010 -0.00010 -0.49027 D37 2.71324 0.00000 0.00000 -0.00011 -0.00011 2.71313 D38 -3.05852 0.00000 0.00000 -0.00002 -0.00002 -3.05854 D39 0.14489 0.00000 0.00000 -0.00002 -0.00002 0.14487 D40 1.33383 0.00000 0.00000 -0.00023 -0.00023 1.33360 D41 -1.74594 0.00000 0.00000 -0.00024 -0.00024 -1.74618 D42 0.23845 0.00000 0.00000 0.00005 0.00005 0.23850 D43 2.40550 0.00000 0.00000 0.00005 0.00005 2.40555 D44 -1.78268 0.00000 0.00000 0.00007 0.00007 -1.78262 D45 -0.87555 0.00000 0.00000 -0.00010 -0.00010 -0.87565 D46 1.18016 0.00000 0.00000 -0.00009 -0.00009 1.18007 D47 -2.99878 0.00000 0.00000 -0.00007 -0.00007 -2.99885 D48 -2.98280 0.00000 0.00000 -0.00012 -0.00012 -2.98293 D49 -0.92709 0.00000 0.00000 -0.00012 -0.00012 -0.92721 D50 1.17716 0.00000 0.00000 -0.00010 -0.00010 1.17706 D51 1.27367 0.00000 0.00000 -0.00014 -0.00014 1.27353 D52 -2.95381 0.00000 0.00000 -0.00013 -0.00013 -2.95394 D53 -0.84956 0.00000 0.00000 -0.00011 -0.00011 -0.84967 D54 -2.57032 0.00000 0.00000 -0.00005 -0.00005 -2.57036 D55 0.60112 0.00000 0.00000 -0.00006 -0.00006 0.60105 D56 1.62416 0.00000 0.00000 -0.00005 -0.00005 1.62410 D57 -1.48760 0.00000 0.00000 -0.00007 -0.00007 -1.48767 D58 -0.39913 0.00000 0.00000 -0.00006 -0.00006 -0.39918 D59 2.77231 0.00000 0.00000 -0.00008 -0.00008 2.77223 D60 3.11802 0.00000 0.00000 0.00000 0.00000 3.11802 D61 -0.03193 0.00000 0.00000 -0.00002 -0.00002 -0.03195 D62 -0.01632 0.00000 0.00000 -0.00001 -0.00001 -0.01633 D63 3.11692 0.00000 0.00000 -0.00003 -0.00003 3.11689 D64 -3.07433 0.00000 0.00000 0.00003 0.00003 -3.07430 D65 0.05151 0.00000 0.00000 0.00004 0.00004 0.05155 D66 0.04841 0.00000 0.00000 0.00003 0.00003 0.04844 D67 -3.10893 0.00000 0.00000 0.00004 0.00004 -3.10889 D68 -0.01992 0.00000 0.00000 -0.00001 -0.00001 -0.01993 D69 3.13575 0.00000 0.00000 -0.00002 -0.00002 3.13572 D70 3.12919 0.00000 0.00000 0.00001 0.00001 3.12919 D71 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D72 -3.13237 0.00000 0.00000 0.00003 0.00003 -3.13235 D73 0.00933 0.00000 0.00000 0.00002 0.00002 0.00935 D74 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 -3.12632 0.00000 0.00000 -0.00001 -0.00001 -3.12634 D77 0.01548 0.00000 0.00000 -0.00001 -0.00001 0.01547 D78 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D79 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D80 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D81 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D82 3.14084 0.00000 0.00000 0.00000 0.00000 3.14085 D83 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D84 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D85 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D86 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14022 D87 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D88 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D89 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14052 D90 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D91 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D92 0.90109 0.00000 0.00000 -0.00035 -0.00035 0.90074 D93 -0.97822 0.00000 0.00000 -0.00043 -0.00043 -0.97865 D94 2.20704 0.00000 0.00000 0.00013 0.00013 2.20716 D95 -2.31862 0.00000 0.00000 0.00017 0.00017 -2.31845 D96 0.21855 0.00000 0.00000 0.00027 0.00027 0.21882 D97 1.97608 0.00000 0.00000 0.00031 0.00031 1.97639 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-6.565297D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.2616 -DE/DX = 0.0 ! ! R2 R(1,31) 1.5124 -DE/DX = 0.0 ! ! R3 R(2,11) 1.2153 -DE/DX = 0.0 ! ! R4 R(3,12) 1.2022 -DE/DX = 0.0 ! ! R5 R(4,15) 1.2153 -DE/DX = 0.0 ! ! R6 R(5,7) 1.434 -DE/DX = 0.0 ! ! R7 R(5,11) 1.3877 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4135 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4064 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3754 -DE/DX = 0.0 ! ! R11 R(6,25) 1.0107 -DE/DX = 0.0 ! ! R12 R(7,8) 1.521 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3978 -DE/DX = 0.0 ! ! R14 R(7,20) 1.8448 -DE/DX = 0.0 ! ! R15 R(8,9) 1.5281 -DE/DX = 0.0 ! ! R16 R(8,21) 1.0915 -DE/DX = 0.0 ! ! R17 R(8,22) 1.0964 -DE/DX = 0.0 ! ! R18 R(9,15) 1.5105 -DE/DX = 0.0 ! ! R19 R(9,23) 1.096 -DE/DX = 0.0 ! ! R20 R(9,24) 1.0901 -DE/DX = 0.0 ! ! R21 R(11,13) 1.4864 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4864 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3864 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3805 -DE/DX = 0.0 ! ! R25 R(14,17) 1.3804 -DE/DX = 0.0 ! ! R26 R(16,18) 1.3956 -DE/DX = 0.0 ! ! R27 R(16,26) 1.083 -DE/DX = 0.0 ! ! R28 R(17,19) 1.3958 -DE/DX = 0.0 ! ! R29 R(17,27) 1.0831 -DE/DX = 0.0 ! ! R30 R(18,19) 1.3943 -DE/DX = 0.0 ! ! R31 R(18,28) 1.0834 -DE/DX = 0.0 ! ! R32 R(19,29) 1.0834 -DE/DX = 0.0 ! ! R33 R(20,34) 1.0181 -DE/DX = 0.0 ! ! R34 R(30,32) 0.961 -DE/DX = 0.0 ! ! R35 R(31,32) 1.0236 -DE/DX = 0.0 ! ! R36 R(32,33) 1.2441 -DE/DX = 0.0 ! ! R37 R(33,34) 1.1683 -DE/DX = 0.0 ! ! R38 R(34,35) 0.9766 -DE/DX = 0.0 ! ! A1 A(10,1,31) 115.3945 -DE/DX = 0.0 ! ! A2 A(7,5,11) 126.7033 -DE/DX = 0.0 ! ! A3 A(7,5,12) 121.988 -DE/DX = 0.0 ! ! A4 A(11,5,12) 110.7875 -DE/DX = 0.0 ! ! A5 A(10,6,15) 125.8391 -DE/DX = 0.0 ! ! A6 A(10,6,25) 115.9177 -DE/DX = 0.0 ! ! A7 A(15,6,25) 116.9235 -DE/DX = 0.0 ! ! A8 A(5,7,8) 117.2615 -DE/DX = 0.0 ! ! A9 A(5,7,10) 115.2613 -DE/DX = 0.0 ! ! A10 A(5,7,20) 103.4704 -DE/DX = 0.0 ! ! A11 A(8,7,10) 118.9687 -DE/DX = 0.0 ! ! A12 A(8,7,20) 106.409 -DE/DX = 0.0 ! ! A13 A(10,7,20) 89.1386 -DE/DX = 0.0 ! ! A14 A(7,8,9) 111.1661 -DE/DX = 0.0 ! ! A15 A(7,8,21) 109.1521 -DE/DX = 0.0 ! ! A16 A(7,8,22) 111.3501 -DE/DX = 0.0 ! ! A17 A(9,8,21) 109.5766 -DE/DX = 0.0 ! ! A18 A(9,8,22) 109.0482 -DE/DX = 0.0 ! ! A19 A(21,8,22) 106.4255 -DE/DX = 0.0 ! ! A20 A(8,9,15) 111.6028 -DE/DX = 0.0 ! ! A21 A(8,9,23) 109.6777 -DE/DX = 0.0 ! ! A22 A(8,9,24) 112.7389 -DE/DX = 0.0 ! ! A23 A(15,9,23) 106.5055 -DE/DX = 0.0 ! ! A24 A(15,9,24) 107.9185 -DE/DX = 0.0 ! ! A25 A(23,9,24) 108.1463 -DE/DX = 0.0 ! ! A26 A(1,10,6) 116.053 -DE/DX = 0.0 ! ! A27 A(1,10,7) 127.5872 -DE/DX = 0.0 ! ! A28 A(6,10,7) 116.2732 -DE/DX = 0.0 ! ! A29 A(2,11,5) 126.4846 -DE/DX = 0.0 ! ! A30 A(2,11,13) 126.708 -DE/DX = 0.0 ! ! A31 A(5,11,13) 106.806 -DE/DX = 0.0 ! ! A32 A(3,12,5) 124.8892 -DE/DX = 0.0 ! ! A33 A(3,12,14) 128.8213 -DE/DX = 0.0 ! ! A34 A(5,12,14) 106.2802 -DE/DX = 0.0 ! ! A35 A(11,13,14) 108.1937 -DE/DX = 0.0 ! ! A36 A(11,13,16) 130.0679 -DE/DX = 0.0 ! ! A37 A(14,13,16) 121.7367 -DE/DX = 0.0 ! ! A38 A(12,14,13) 107.8237 -DE/DX = 0.0 ! ! A39 A(12,14,17) 130.4962 -DE/DX = 0.0 ! ! A40 A(13,14,17) 121.674 -DE/DX = 0.0 ! ! A41 A(4,15,6) 121.2279 -DE/DX = 0.0 ! ! A42 A(4,15,9) 124.2383 -DE/DX = 0.0 ! ! A43 A(6,15,9) 114.5114 -DE/DX = 0.0 ! ! A44 A(13,16,18) 117.1498 -DE/DX = 0.0 ! ! A45 A(13,16,26) 121.3592 -DE/DX = 0.0 ! ! A46 A(18,16,26) 121.491 -DE/DX = 0.0 ! ! A47 A(14,17,19) 117.179 -DE/DX = 0.0 ! ! A48 A(14,17,27) 121.3451 -DE/DX = 0.0 ! ! A49 A(19,17,27) 121.476 -DE/DX = 0.0 ! ! A50 A(16,18,19) 121.1314 -DE/DX = 0.0 ! ! A51 A(16,18,28) 119.5371 -DE/DX = 0.0 ! ! A52 A(19,18,28) 119.3315 -DE/DX = 0.0 ! ! A53 A(17,19,18) 121.129 -DE/DX = 0.0 ! ! A54 A(17,19,29) 119.5422 -DE/DX = 0.0 ! ! A55 A(18,19,29) 119.3287 -DE/DX = 0.0 ! ! A56 A(7,20,34) 158.1602 -DE/DX = 0.0 ! ! A57 A(30,32,31) 108.0202 -DE/DX = 0.0 ! ! A58 A(30,32,33) 112.5628 -DE/DX = 0.0 ! ! A59 A(31,32,33) 101.7295 -DE/DX = 0.0 ! ! A60 A(20,34,33) 99.3025 -DE/DX = 0.0 ! ! A61 A(20,34,35) 99.4644 -DE/DX = 0.0 ! ! A62 A(33,34,35) 105.6043 -DE/DX = 0.0 ! ! A63 L(1,31,32,2,-1) 174.4973 -DE/DX = 0.0 ! ! A64 L(32,33,34,3,-1) 167.7069 -DE/DX = 0.0 ! ! A65 L(1,31,32,2,-2) 193.4698 -DE/DX = 0.0 ! ! A66 L(32,33,34,3,-2) 182.0285 -DE/DX = 0.0 ! ! D1 D(31,1,10,6) 132.3485 -DE/DX = 0.0 ! ! D2 D(31,1,10,7) -44.1161 -DE/DX = 0.0 ! ! D3 D(10,1,32,30) -129.7585 -DE/DX = 0.0 ! ! D4 D(10,1,32,33) -14.27 -DE/DX = 0.0 ! ! D5 D(11,5,7,8) -83.8577 -DE/DX = 0.0 ! ! D6 D(11,5,7,10) 128.4045 -DE/DX = 0.0 ! ! D7 D(11,5,7,20) 32.8994 -DE/DX = 0.0 ! ! D8 D(12,5,7,8) 87.0788 -DE/DX = 0.0 ! ! D9 D(12,5,7,10) -60.659 -DE/DX = 0.0 ! ! D10 D(12,5,7,20) -156.1641 -DE/DX = 0.0 ! ! D11 D(7,5,11,2) -5.0287 -DE/DX = 0.0 ! ! D12 D(7,5,11,13) 174.557 -DE/DX = 0.0 ! ! D13 D(12,5,11,2) -176.8122 -DE/DX = 0.0 ! ! D14 D(12,5,11,13) 2.7734 -DE/DX = 0.0 ! ! D15 D(7,5,12,3) 3.2882 -DE/DX = 0.0 ! ! D16 D(7,5,12,14) -175.6858 -DE/DX = 0.0 ! ! D17 D(11,5,12,3) 175.5243 -DE/DX = 0.0 ! ! D18 D(11,5,12,14) -3.4498 -DE/DX = 0.0 ! ! D19 D(15,6,10,1) 154.7348 -DE/DX = 0.0 ! ! D20 D(15,6,10,7) -28.389 -DE/DX = 0.0 ! ! D21 D(25,6,10,1) -11.6753 -DE/DX = 0.0 ! ! D22 D(25,6,10,7) 165.2009 -DE/DX = 0.0 ! ! D23 D(10,6,15,4) -173.0752 -DE/DX = 0.0 ! ! D24 D(10,6,15,9) 5.2719 -DE/DX = 0.0 ! ! D25 D(25,6,15,4) -6.7864 -DE/DX = 0.0 ! ! D26 D(25,6,15,9) 171.5606 -DE/DX = 0.0 ! ! D27 D(5,7,8,9) -117.0763 -DE/DX = 0.0 ! ! D28 D(5,7,8,21) 3.9099 -DE/DX = 0.0 ! ! D29 D(5,7,8,22) 121.1132 -DE/DX = 0.0 ! ! D30 D(10,7,8,9) 29.4342 -DE/DX = 0.0 ! ! D31 D(10,7,8,21) 150.4204 -DE/DX = 0.0 ! ! D32 D(10,7,8,22) -92.3763 -DE/DX = 0.0 ! ! D33 D(20,7,8,9) 127.778 -DE/DX = 0.0 ! ! D34 D(20,7,8,21) -111.2359 -DE/DX = 0.0 ! ! D35 D(20,7,8,22) 5.9675 -DE/DX = 0.0 ! ! D36 D(5,7,10,1) -28.0848 -DE/DX = 0.0 ! ! D37 D(5,7,10,6) 155.4572 -DE/DX = 0.0 ! ! D38 D(8,7,10,1) -175.2404 -DE/DX = 0.0 ! ! D39 D(8,7,10,6) 8.3017 -DE/DX = 0.0 ! ! D40 D(20,7,10,1) 76.4228 -DE/DX = 0.0 ! ! D41 D(20,7,10,6) -100.0352 -DE/DX = 0.0 ! ! D42 D(5,7,20,34) 13.662 -DE/DX = 0.0 ! ! D43 D(8,7,20,34) 137.8249 -DE/DX = 0.0 ! ! D44 D(10,7,20,34) -102.1403 -DE/DX = 0.0 ! ! D45 D(7,8,9,15) -50.1655 -DE/DX = 0.0 ! ! D46 D(7,8,9,23) 67.618 -DE/DX = 0.0 ! ! D47 D(7,8,9,24) -171.8172 -DE/DX = 0.0 ! ! D48 D(21,8,9,15) -170.902 -DE/DX = 0.0 ! ! D49 D(21,8,9,23) -53.1185 -DE/DX = 0.0 ! ! D50 D(21,8,9,24) 67.4462 -DE/DX = 0.0 ! ! D51 D(22,8,9,15) 72.9756 -DE/DX = 0.0 ! ! D52 D(22,8,9,23) -169.2408 -DE/DX = 0.0 ! ! D53 D(22,8,9,24) -48.6761 -DE/DX = 0.0 ! ! D54 D(8,9,15,4) -147.2683 -DE/DX = 0.0 ! ! D55 D(8,9,15,6) 34.4415 -DE/DX = 0.0 ! ! D56 D(23,9,15,4) 93.0573 -DE/DX = 0.0 ! ! D57 D(23,9,15,6) -85.2329 -DE/DX = 0.0 ! ! D58 D(24,9,15,4) -22.8682 -DE/DX = 0.0 ! ! D59 D(24,9,15,6) 158.8416 -DE/DX = 0.0 ! ! D60 D(2,11,13,14) 178.6493 -DE/DX = 0.0 ! ! D61 D(2,11,13,16) -1.8293 -DE/DX = 0.0 ! ! D62 D(5,11,13,14) -0.9352 -DE/DX = 0.0 ! ! D63 D(5,11,13,16) 178.5863 -DE/DX = 0.0 ! ! D64 D(3,12,14,13) -176.1462 -DE/DX = 0.0 ! ! D65 D(3,12,14,17) 2.9513 -DE/DX = 0.0 ! ! D66 D(5,12,14,13) 2.7737 -DE/DX = 0.0 ! ! D67 D(5,12,14,17) -178.1288 -DE/DX = 0.0 ! ! D68 D(11,13,14,12) -1.1414 -DE/DX = 0.0 ! ! D69 D(11,13,14,17) 179.665 -DE/DX = 0.0 ! ! D70 D(16,13,14,12) 179.2892 -DE/DX = 0.0 ! ! D71 D(16,13,14,17) 0.0956 -DE/DX = 0.0 ! ! D72 D(11,13,16,18) -179.4718 -DE/DX = 0.0 ! ! D73 D(11,13,16,26) 0.5344 -DE/DX = 0.0 ! ! D74 D(14,13,16,18) -0.0064 -DE/DX = 0.0 ! ! D75 D(14,13,16,26) 179.9999 -DE/DX = 0.0 ! ! D76 D(12,14,17,19) -179.1252 -DE/DX = 0.0 ! ! D77 D(12,14,17,27) 0.8867 -DE/DX = 0.0 ! ! D78 D(13,14,17,19) -0.1347 -DE/DX = 0.0 ! ! D79 D(13,14,17,27) 179.8772 -DE/DX = 0.0 ! ! D80 D(13,16,18,19) -0.0367 -DE/DX = 0.0 ! ! D81 D(13,16,18,28) 179.9989 -DE/DX = 0.0 ! ! D82 D(26,16,18,19) 179.9571 -DE/DX = 0.0 ! ! D83 D(26,16,18,28) -0.0073 -DE/DX = 0.0 ! ! D84 D(14,17,19,18) 0.0909 -DE/DX = 0.0 ! ! D85 D(14,17,19,29) -179.9776 -DE/DX = 0.0 ! ! D86 D(27,17,19,18) -179.921 -DE/DX = 0.0 ! ! D87 D(27,17,19,29) 0.0104 -DE/DX = 0.0 ! ! D88 D(16,18,19,17) -0.0065 -DE/DX = 0.0 ! ! D89 D(16,18,19,29) -179.9381 -DE/DX = 0.0 ! ! D90 D(28,18,19,17) 179.9579 -DE/DX = 0.0 ! ! D91 D(28,18,19,29) 0.0263 -DE/DX = 0.0 ! ! D92 D(7,20,34,33) 51.6289 -DE/DX = 0.0 ! ! D93 D(7,20,34,35) -56.0477 -DE/DX = 0.0 ! ! D94 D(30,32,34,20) 126.4539 -DE/DX = 0.0 ! ! D95 D(30,32,34,35) -132.8473 -DE/DX = 0.0 ! ! D96 D(31,32,34,20) 12.5223 -DE/DX = 0.0 ! ! D97 D(31,32,34,35) 113.2211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.553558 0.641617 1.858712 2 8 0 -1.076935 1.735880 -1.527970 3 8 0 -0.185359 -1.991321 0.977732 4 8 0 4.919287 -1.509768 -0.173584 5 7 0 -0.252428 -0.018799 -0.243665 6 7 0 3.263319 -0.206839 0.640084 7 6 0 1.162590 0.112647 -0.435578 8 6 0 1.766200 -0.565886 -1.655734 9 6 0 2.762690 -1.650071 -1.247647 10 6 0 1.918620 0.193702 0.737263 11 6 0 -1.243986 0.758735 -0.824918 12 6 0 -0.815644 -1.115643 0.447534 13 6 0 -2.546073 0.160242 -0.430287 14 6 0 -2.290272 -0.957520 0.348988 15 6 0 3.765644 -1.133906 -0.243056 16 6 0 -3.833942 0.564218 -0.719982 17 6 0 -3.311158 -1.724637 0.873354 18 6 0 -4.875222 -0.201997 -0.194160 19 6 0 -4.618385 -1.326705 0.588861 20 1 0 1.396640 1.926348 -0.678739 21 1 0 0.966216 -1.009772 -2.251042 22 1 0 2.271386 0.158006 -2.305949 23 1 0 2.231025 -2.475655 -0.760849 24 1 0 3.315321 -2.055175 -2.095528 25 1 0 3.861854 0.065169 1.407717 26 1 0 -4.026749 1.438462 -1.329431 27 1 0 -3.105204 -2.597986 1.479869 28 1 0 -5.901267 0.080149 -0.397327 29 1 0 -5.448960 -1.900948 0.981384 30 1 0 0.783993 3.495534 2.204346 31 1 0 0.773572 1.936665 1.817165 32 8 0 0.396231 2.861837 1.594691 33 1 0 0.790556 3.021362 0.425594 34 8 0 1.165280 2.917809 -0.676105 35 1 0 0.359065 2.896045 -1.226859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.425666 0.000000 3 O 3.276022 4.578807 0.000000 4 O 4.481832 6.951494 5.254982 0.000000 5 N 2.849162 2.325543 2.321023 5.382800 0.000000 6 N 2.264556 5.226129 3.897661 2.258741 3.629994 7 C 2.386719 2.973832 2.870730 4.100444 1.434011 8 C 3.722178 3.660309 3.574296 3.609660 2.523510 9 C 4.045158 5.126984 3.709415 2.413339 3.572110 10 C 1.261565 4.059919 3.042840 3.568677 2.391825 11 C 3.878381 1.215319 3.454424 6.599718 1.387660 12 C 3.269939 3.478803 1.202156 5.781916 1.413518 13 C 4.719981 2.417831 3.490661 7.654178 2.308179 14 C 4.428491 3.499937 2.427905 7.249538 2.320611 15 C 3.530331 5.773842 4.223258 1.215315 4.169937 16 C 5.973342 3.102697 4.767093 9.012158 3.659785 17 C 5.498686 4.767943 3.138891 8.299547 3.676063 18 C 6.801116 4.467818 5.154593 9.881452 4.626687 19 C 6.601492 5.138314 4.499407 9.569850 4.633065 20 H 2.848476 2.622221 4.538144 4.946829 2.586951 21 H 4.467900 3.497985 3.565746 4.493618 2.548860 22 H 4.253652 3.782353 4.630094 3.786797 3.264034 23 H 4.127765 5.410000 3.015983 2.916260 3.531453 24 H 5.100247 5.829763 4.658730 2.562039 4.506114 25 H 2.421553 5.983408 4.560040 2.469636 4.434121 26 H 6.476036 2.971410 5.642933 9.489974 4.189033 27 H 5.687057 5.651846 3.024183 8.265022 4.214392 28 H 7.808929 5.224364 6.233248 10.939026 5.651795 29 H 7.501306 6.215945 5.264378 10.439708 5.661021 30 H 2.975993 4.526546 5.705243 6.914352 4.406525 31 H 1.512367 3.828135 4.129560 5.746994 3.020519 32 O 2.517636 3.631668 4.926665 6.534199 3.478272 33 H 2.880830 2.992725 5.136561 6.159267 3.283033 34 O 3.428864 2.673978 5.353406 5.826537 3.289464 35 H 4.003749 1.870494 5.389152 6.427768 3.136385 6 7 8 9 10 6 N 0.000000 7 C 2.381634 0.000000 8 C 2.764247 1.521030 0.000000 9 C 2.428390 2.515343 1.528066 0.000000 10 C 1.406447 1.397751 2.515282 2.837574 0.000000 11 C 4.836772 2.522028 3.392063 4.694092 3.572359 12 C 4.183412 2.490380 3.375187 3.995463 3.045411 13 C 5.918571 3.708973 4.541440 5.668182 4.614952 14 C 5.611651 3.699061 4.541723 5.344277 4.380735 15 C 1.375398 2.892551 2.513183 1.510479 2.476907 16 C 7.267423 5.024952 5.789159 6.978329 5.945824 17 C 6.751435 5.010323 5.789521 6.433960 5.572174 18 C 8.181188 6.050823 6.810073 7.845027 6.868800 19 C 7.961030 6.044906 6.810285 7.612990 6.713129 20 H 3.126384 1.844836 2.702281 3.870468 2.297736 21 H 3.778888 2.143431 1.091513 2.155018 3.359374 22 H 3.129881 2.174805 1.096364 2.151866 3.063798 23 H 2.859331 2.818983 2.159654 1.096007 3.076915 24 H 3.301913 3.476944 2.193441 1.090143 3.877233 25 H 1.010689 3.268947 3.764934 3.346815 2.059657 26 H 7.728590 5.430102 6.138578 7.459371 6.416235 27 H 6.854262 5.406527 6.139382 6.539883 5.795153 28 H 9.227580 7.064036 7.796858 8.875859 7.902584 29 H 8.882021 7.055135 7.797134 8.512503 7.663445 30 H 4.722451 4.307721 5.688592 6.504518 3.787058 31 H 3.489838 2.924590 4.394212 5.119994 2.348455 32 O 4.306767 3.502477 4.918471 5.834066 3.189325 33 H 4.072081 3.056247 4.260534 5.339601 3.060282 34 O 3.987173 2.815456 3.668365 4.872772 3.160046 35 H 4.641989 3.003179 3.761505 5.142472 3.686821 11 12 13 14 15 11 C 0.000000 12 C 2.305625 0.000000 13 C 1.486391 2.322249 0.000000 14 C 2.327724 1.486352 1.386397 0.000000 15 C 5.386748 4.633082 6.445747 6.087343 0.000000 16 C 2.599370 3.646252 1.380480 2.416878 7.801590 17 C 3.650269 2.603802 2.416114 1.380448 7.188634 18 C 3.808771 4.210308 2.368946 2.747324 8.691111 19 C 4.211223 3.811216 2.746662 2.369378 8.427408 20 H 2.890951 3.926373 4.327337 4.792310 3.894504 21 H 3.169611 3.235513 4.125561 4.167445 3.447350 22 H 3.861628 4.328234 5.169723 5.394610 2.856112 23 H 4.747745 3.548522 5.466067 4.896794 2.103202 24 H 5.506344 4.941129 6.483599 6.213146 2.117353 25 H 5.615629 4.918867 6.666995 6.325776 2.042569 26 H 2.908665 4.471271 2.152837 3.401937 8.277602 27 H 4.477025 2.916358 3.401345 2.152704 7.233295 28 H 4.725842 5.292190 3.356311 3.830539 9.744070 29 H 5.293245 4.729621 3.829891 3.356678 9.327193 30 H 4.558422 5.187310 5.399519 5.720415 6.025922 31 H 3.526849 3.703792 4.384833 4.463069 4.756618 32 O 3.601092 4.313347 4.478427 4.832863 5.540417 33 H 3.289776 4.437924 4.477905 5.032779 5.154076 34 O 3.238566 4.631993 4.630199 5.292431 4.833821 35 H 2.701745 4.503018 4.069271 4.934799 5.367789 16 17 18 19 20 16 C 0.000000 17 C 2.837407 0.000000 18 C 1.395649 2.429879 0.000000 19 C 2.429816 1.395754 1.394293 0.000000 20 H 5.405191 6.156464 6.640852 6.954833 0.000000 21 H 5.278552 5.344980 6.245451 6.273218 3.358303 22 H 6.321024 6.694559 7.460782 7.619268 2.557347 23 H 6.784270 5.826700 7.482606 7.075042 4.481136 24 H 7.737268 7.268682 8.610137 8.407159 4.641245 25 H 8.000089 7.412222 8.886725 8.632630 3.727542 26 H 1.083008 3.920399 2.167914 3.417020 5.484030 27 H 3.920451 1.083059 3.417031 2.167895 6.737640 28 H 2.147617 3.403020 1.083352 2.144199 7.533067 29 H 3.402934 2.147778 2.144181 1.083366 8.016635 30 H 6.202390 6.766978 7.172955 7.419533 3.339141 31 H 5.435983 5.566051 6.366174 6.421177 2.572520 32 O 5.341454 5.941448 6.354155 6.610746 2.654137 33 H 5.360587 6.288804 6.547914 6.941829 1.669115 34 O 5.525717 6.632618 6.815653 7.284698 1.018101 35 H 4.824485 6.263556 6.169448 6.775210 1.522271 21 22 23 24 25 21 H 0.000000 22 H 1.752196 0.000000 23 H 2.443201 3.053709 0.000000 24 H 2.575917 2.456064 1.770275 0.000000 25 H 4.788187 4.040981 3.717266 4.131257 0.000000 26 H 5.636747 6.500744 7.402928 8.166910 8.462149 27 H 5.746180 7.129911 5.788878 7.368938 7.459054 28 H 7.196285 8.392924 8.532201 9.611920 9.928592 29 H 7.238594 8.640000 7.896064 9.289984 9.525682 30 H 6.338886 5.804670 6.822125 7.463707 4.677099 31 H 5.026819 4.733619 5.314028 6.140395 3.634231 32 O 5.486702 5.103127 6.115870 6.805573 4.457225 33 H 4.842032 4.225280 5.805152 6.204976 4.374530 34 O 4.236265 3.390630 5.498405 5.600715 4.444253 35 H 4.083257 3.509738 5.707588 5.831691 5.217699 26 27 28 29 30 26 H 0.000000 27 H 5.003432 0.000000 28 H 2.495526 4.302818 0.000000 29 H 4.302814 2.495504 2.455640 0.000000 30 H 6.313665 7.265102 7.945204 8.334707 0.000000 31 H 5.761280 5.976765 7.273520 7.358376 1.606266 32 O 5.489922 6.487134 7.166897 7.564821 0.961046 33 H 5.365829 6.918491 7.355844 7.966780 1.840881 34 O 5.438058 7.301319 7.620113 8.349602 2.962456 35 H 4.622817 7.036470 6.914416 7.849880 3.509006 31 32 33 34 35 31 H 0.000000 32 O 1.023633 0.000000 33 H 1.764462 1.244077 0.000000 34 O 2.707854 2.398142 1.168282 0.000000 35 H 3.218433 2.822002 1.712452 0.976620 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.521963 0.631407 1.886961 2 8 0 -1.067864 1.752904 -1.522080 3 8 0 -0.193206 -1.998790 0.952842 4 8 0 4.924176 -1.482043 -0.124281 5 7 0 -0.252763 -0.012751 -0.246846 6 7 0 3.251655 -0.195669 0.681835 7 6 0 1.164093 0.126997 -0.418236 8 6 0 1.787003 -0.534934 -1.637811 9 6 0 2.782790 -1.619391 -1.228730 10 6 0 1.903996 0.197916 0.765496 11 6 0 -1.239928 0.767077 -0.832486 12 6 0 -0.820257 -1.119846 0.424217 13 6 0 -2.544485 0.158490 -0.462202 14 6 0 -2.294128 -0.966986 0.307683 15 6 0 3.769895 -1.110405 -0.204960 16 6 0 -3.830159 0.560175 -0.764552 17 6 0 -3.318492 -1.744452 0.809541 18 6 0 -4.874938 -0.216494 -0.261503 19 6 0 -4.623566 -1.348952 0.512063 20 1 0 1.393252 1.944354 -0.637603 21 1 0 0.997050 -0.975445 -2.248813 22 1 0 2.297596 0.198518 -2.272914 23 1 0 2.248362 -2.452775 -0.758529 24 1 0 3.348522 -2.012388 -2.073664 25 1 0 3.838643 0.070137 1.460478 26 1 0 -4.018709 1.440483 -1.366560 27 1 0 -3.116762 -2.623775 1.408801 28 1 0 -5.899427 0.063515 -0.475208 29 1 0 -5.456737 -1.931229 0.886845 30 1 0 0.735072 3.477834 2.254646 31 1 0 0.736811 1.923459 1.849666 32 8 0 0.358342 2.849473 1.632676 33 1 0 0.767553 3.024047 0.470868 34 8 0 1.157440 2.934710 -0.626807 35 1 0 0.358770 2.915753 -1.188548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5484015 0.2089879 0.1832087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30048 -19.28406 -19.25833 -19.25343 -19.22278 Alpha occ. eigenvalues -- -19.21305 -14.49299 -14.46545 -10.42556 -10.41911 Alpha occ. eigenvalues -- -10.40042 -10.39016 -10.31958 -10.31885 -10.31646 Alpha occ. eigenvalues -- -10.31639 -10.31242 -10.31186 -10.29669 -10.29214 Alpha occ. eigenvalues -- -10.29158 -1.19799 -1.18746 -1.17561 -1.16181 Alpha occ. eigenvalues -- -1.15089 -1.13229 -1.07649 -1.02785 -0.99339 Alpha occ. eigenvalues -- -0.92004 -0.88707 -0.88088 -0.83262 -0.77570 Alpha occ. eigenvalues -- -0.76196 -0.74957 -0.71821 -0.71410 -0.68532 Alpha occ. eigenvalues -- -0.67801 -0.65552 -0.65311 -0.63923 -0.61772 Alpha occ. eigenvalues -- -0.60714 -0.59278 -0.58015 -0.57256 -0.56053 Alpha occ. eigenvalues -- -0.55703 -0.55485 -0.54773 -0.54358 -0.53542 Alpha occ. eigenvalues -- -0.53221 -0.51808 -0.50743 -0.50434 -0.49733 Alpha occ. eigenvalues -- -0.48330 -0.47677 -0.47199 -0.46874 -0.46275 Alpha occ. eigenvalues -- -0.45847 -0.44287 -0.43528 -0.39229 -0.38271 Alpha occ. eigenvalues -- -0.37304 -0.37071 -0.36177 -0.35863 -0.35308 Alpha occ. eigenvalues -- -0.34612 -0.28493 Alpha virt. eigenvalues -- -0.02513 0.02058 0.05835 0.09670 0.11802 Alpha virt. eigenvalues -- 0.12212 0.13203 0.14078 0.14477 0.15776 Alpha virt. eigenvalues -- 0.16283 0.16876 0.17707 0.18682 0.19443 Alpha virt. eigenvalues -- 0.19965 0.21231 0.23407 0.23978 0.24483 Alpha virt. eigenvalues -- 0.25963 0.27407 0.28493 0.29174 0.29698 Alpha virt. eigenvalues -- 0.30128 0.30390 0.30894 0.31971 0.33027 Alpha virt. eigenvalues -- 0.34105 0.34403 0.35225 0.37245 0.38332 Alpha virt. eigenvalues -- 0.38406 0.39584 0.40281 0.41208 0.42442 Alpha virt. eigenvalues -- 0.43095 0.43849 0.44379 0.45000 0.45973 Alpha virt. eigenvalues -- 0.46454 0.47233 0.48009 0.48404 0.48769 Alpha virt. eigenvalues -- 0.49554 0.49637 0.49912 0.50520 0.51139 Alpha virt. eigenvalues -- 0.51680 0.52940 0.53608 0.55026 0.55445 Alpha virt. eigenvalues -- 0.56054 0.57042 0.57504 0.58347 0.59031 Alpha virt. eigenvalues -- 0.60918 0.61332 0.61988 0.62611 0.63778 Alpha virt. eigenvalues -- 0.64846 0.65939 0.66372 0.66818 0.67020 Alpha virt. eigenvalues -- 0.67474 0.68143 0.69937 0.70004 0.70019 Alpha virt. eigenvalues -- 0.70656 0.71304 0.71651 0.72702 0.73825 Alpha virt. eigenvalues -- 0.74144 0.75045 0.76194 0.76444 0.78175 Alpha virt. eigenvalues -- 0.79192 0.79808 0.81188 0.81903 0.83092 Alpha virt. eigenvalues -- 0.84606 0.85248 0.85839 0.86637 0.87136 Alpha virt. eigenvalues -- 0.89081 0.90567 0.90730 0.92467 0.93539 Alpha virt. eigenvalues -- 0.94013 0.95427 0.96740 0.97499 0.98486 Alpha virt. eigenvalues -- 0.99438 1.00220 1.01567 1.02207 1.02930 Alpha virt. eigenvalues -- 1.05165 1.05571 1.06270 1.07149 1.07593 Alpha virt. eigenvalues -- 1.08945 1.09321 1.10358 1.12012 1.12784 Alpha virt. eigenvalues -- 1.13785 1.14190 1.14934 1.15261 1.16549 Alpha virt. eigenvalues -- 1.17162 1.18537 1.21111 1.22273 1.23353 Alpha virt. eigenvalues -- 1.24706 1.25609 1.27763 1.30734 1.30824 Alpha virt. eigenvalues -- 1.31809 1.32539 1.34012 1.34370 1.36682 Alpha virt. eigenvalues -- 1.37519 1.38457 1.40221 1.42259 1.44040 Alpha virt. eigenvalues -- 1.44737 1.47231 1.50335 1.50718 1.51746 Alpha virt. eigenvalues -- 1.52437 1.53779 1.54299 1.55926 1.57273 Alpha virt. eigenvalues -- 1.57928 1.58978 1.60196 1.61970 1.62148 Alpha virt. eigenvalues -- 1.62251 1.62509 1.63704 1.64072 1.65612 Alpha virt. eigenvalues -- 1.66476 1.68676 1.69541 1.70744 1.71186 Alpha virt. eigenvalues -- 1.74111 1.74507 1.74887 1.75501 1.77133 Alpha virt. eigenvalues -- 1.78136 1.78738 1.79591 1.80379 1.80993 Alpha virt. eigenvalues -- 1.81180 1.81570 1.82103 1.83161 1.84349 Alpha virt. eigenvalues -- 1.84880 1.86248 1.87284 1.88787 1.89006 Alpha virt. eigenvalues -- 1.90604 1.91278 1.92004 1.92727 1.93939 Alpha virt. eigenvalues -- 1.97266 1.97937 1.98153 1.98569 1.99002 Alpha virt. eigenvalues -- 2.00375 2.01144 2.01909 2.04423 2.06077 Alpha virt. eigenvalues -- 2.08409 2.08577 2.10571 2.12355 2.14365 Alpha virt. eigenvalues -- 2.14895 2.16276 2.17489 2.19875 2.20128 Alpha virt. eigenvalues -- 2.23386 2.24550 2.26864 2.28227 2.28830 Alpha virt. eigenvalues -- 2.30927 2.32661 2.37115 2.37511 2.38353 Alpha virt. eigenvalues -- 2.40089 2.41472 2.42275 2.43142 2.43983 Alpha virt. eigenvalues -- 2.45837 2.46734 2.48297 2.51326 2.53610 Alpha virt. eigenvalues -- 2.57009 2.57527 2.60147 2.60703 2.61745 Alpha virt. eigenvalues -- 2.62251 2.63910 2.67202 2.67955 2.68225 Alpha virt. eigenvalues -- 2.69365 2.69789 2.71314 2.72487 2.73448 Alpha virt. eigenvalues -- 2.73584 2.74903 2.75779 2.76222 2.78002 Alpha virt. eigenvalues -- 2.79813 2.81535 2.81983 2.83141 2.84676 Alpha virt. eigenvalues -- 2.85393 2.87319 2.88264 2.89820 2.90591 Alpha virt. eigenvalues -- 2.91782 2.92912 2.93368 2.95449 2.96113 Alpha virt. eigenvalues -- 2.97535 2.98040 2.98896 3.00983 3.01391 Alpha virt. eigenvalues -- 3.02613 3.03243 3.05545 3.06442 3.08138 Alpha virt. eigenvalues -- 3.10615 3.13161 3.16515 3.20325 3.21583 Alpha virt. eigenvalues -- 3.26088 3.27281 3.27553 3.28341 3.30074 Alpha virt. eigenvalues -- 3.31602 3.33866 3.35495 3.38454 3.39541 Alpha virt. eigenvalues -- 3.41454 3.42180 3.42479 3.43311 3.44590 Alpha virt. eigenvalues -- 3.44919 3.45193 3.46057 3.48448 3.51785 Alpha virt. eigenvalues -- 3.54115 3.54582 3.58480 3.59349 3.60102 Alpha virt. eigenvalues -- 3.64321 3.67551 3.70114 3.72729 3.73886 Alpha virt. eigenvalues -- 3.75689 3.82659 3.84909 3.86632 3.88390 Alpha virt. eigenvalues -- 3.90389 3.90942 3.93480 3.94559 3.95796 Alpha virt. eigenvalues -- 4.00686 4.01350 4.09457 4.09920 4.10811 Alpha virt. eigenvalues -- 4.15639 4.26450 4.27728 4.32606 4.34886 Alpha virt. eigenvalues -- 4.43106 4.89188 4.92147 4.95264 4.98475 Alpha virt. eigenvalues -- 5.02038 5.03586 5.03982 5.07612 5.11662 Alpha virt. eigenvalues -- 5.14197 5.15499 5.18724 5.21248 5.26351 Alpha virt. eigenvalues -- 5.29791 5.42296 5.63422 5.71273 5.75879 Alpha virt. eigenvalues -- 5.80032 5.82377 5.86641 5.92150 23.60069 Alpha virt. eigenvalues -- 23.80178 23.92785 23.94553 23.99653 24.00674 Alpha virt. eigenvalues -- 24.04092 24.04141 24.05062 24.15297 24.21283 Alpha virt. eigenvalues -- 24.22342 24.31599 35.66716 35.73061 49.95542 Alpha virt. eigenvalues -- 50.00694 50.12056 50.12683 50.14520 50.17321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.109412 0.000018 -0.002518 -0.000018 0.002052 -0.084284 2 O 0.000018 7.904005 -0.000020 0.000000 -0.100431 0.000000 3 O -0.002518 -0.000020 7.779269 0.000000 -0.099220 -0.000805 4 O -0.000018 0.000000 0.000000 7.857166 0.000000 -0.106651 5 N 0.002052 -0.100431 -0.099220 0.000000 7.025792 0.003460 6 N -0.084284 0.000000 -0.000805 -0.106651 0.003460 6.831734 7 C -0.135085 0.014063 0.010145 0.000048 0.200491 -0.126606 8 C 0.005586 0.000626 -0.001031 0.002919 -0.046958 0.024456 9 C -0.001249 0.000037 -0.000642 -0.086738 0.004937 -0.107075 10 C 0.562432 -0.000718 0.006077 -0.000327 -0.036450 0.328259 11 C 0.000400 0.665400 -0.000889 0.000000 0.350780 -0.000032 12 C 0.012796 -0.000514 0.735116 0.000001 0.313965 0.000296 13 C -0.000228 -0.113219 0.006132 0.000000 -0.090739 0.000002 14 C -0.000410 0.004761 -0.113327 0.000000 -0.087793 -0.000044 15 C 0.000345 -0.000003 -0.000163 0.720575 0.000096 0.314407 16 C -0.000001 0.016291 -0.000030 0.000000 0.008172 0.000000 17 C 0.000010 -0.000042 0.014179 0.000000 0.009286 0.000000 18 C 0.000000 0.000558 -0.000003 0.000000 -0.000040 0.000000 19 C 0.000000 -0.000003 0.000473 0.000000 -0.000031 0.000000 20 H -0.001308 0.005320 0.000045 -0.000009 -0.002520 0.001814 21 H -0.000118 0.000207 -0.000348 -0.000209 -0.000254 -0.000346 22 H 0.000027 -0.000001 -0.000006 0.000224 0.002558 0.000972 23 H -0.000088 -0.000003 0.007520 0.000872 -0.000945 -0.001743 24 H 0.000004 0.000001 0.000031 0.007769 -0.000258 0.007075 25 H 0.008626 -0.000001 -0.000015 0.006914 -0.000133 0.341326 26 H 0.000000 0.005652 0.000002 0.000000 0.000566 0.000000 27 H 0.000000 0.000003 0.005264 0.000000 0.000584 0.000000 28 H 0.000000 -0.000003 0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 30 H 0.001784 0.000010 0.000002 0.000000 0.000003 -0.000092 31 H 0.103949 -0.000288 -0.000223 0.000003 0.003098 0.002734 32 O -0.046630 -0.000319 0.000001 0.000000 -0.000648 -0.000267 33 H 0.002923 0.001703 0.000007 0.000000 -0.000511 -0.000028 34 O 0.001014 -0.021099 0.000000 0.000000 -0.002470 0.000102 35 H -0.000209 0.035662 -0.000002 0.000000 -0.001290 -0.000066 7 8 9 10 11 12 1 O -0.135085 0.005586 -0.001249 0.562432 0.000400 0.012796 2 O 0.014063 0.000626 0.000037 -0.000718 0.665400 -0.000514 3 O 0.010145 -0.001031 -0.000642 0.006077 -0.000889 0.735116 4 O 0.000048 0.002919 -0.086738 -0.000327 0.000000 0.000001 5 N 0.200491 -0.046958 0.004937 -0.036450 0.350780 0.313965 6 N -0.126606 0.024456 -0.107075 0.328259 -0.000032 0.000296 7 C 6.142226 0.218225 -0.045084 0.338507 -0.069885 -0.107978 8 C 0.218225 5.014944 0.284805 -0.057436 -0.001418 0.007701 9 C -0.045084 0.284805 5.276918 -0.015897 0.000207 -0.000356 10 C 0.338507 -0.057436 -0.015897 4.496291 0.005070 -0.013389 11 C -0.069885 -0.001418 0.000207 0.005070 4.435160 -0.077018 12 C -0.107978 0.007701 -0.000356 -0.013389 -0.077018 4.491717 13 C 0.014347 -0.000434 0.000074 -0.001823 0.285672 -0.083059 14 C 0.011657 -0.000918 -0.000070 -0.000646 -0.096801 0.260308 15 C -0.018772 -0.058998 0.304355 -0.045835 -0.000077 0.000481 16 C -0.000399 0.000008 0.000000 0.000014 -0.044778 0.007073 17 C -0.000216 0.000024 -0.000002 0.000002 0.007897 -0.048384 18 C 0.000006 0.000000 0.000000 0.000000 0.008951 -0.000876 19 C 0.000005 0.000000 0.000000 0.000000 -0.000874 0.008573 20 H 0.055582 -0.002070 0.000009 -0.001419 -0.001348 0.000530 21 H -0.034495 0.407325 -0.024147 0.003681 0.001007 0.000677 22 H -0.045631 0.416248 -0.049401 0.003162 0.000334 -0.000423 23 H -0.000447 -0.030770 0.379030 0.003948 -0.000072 0.000760 24 H 0.007013 -0.025635 0.386371 0.000490 0.000012 -0.000117 25 H 0.010486 -0.002723 0.010415 -0.026074 0.000022 -0.000158 26 H -0.000037 0.000000 0.000000 0.000001 -0.006701 -0.000112 27 H -0.000023 0.000001 0.000000 -0.000005 -0.000148 -0.005804 28 H 0.000000 0.000000 0.000000 0.000000 -0.000217 0.000020 29 H 0.000000 0.000000 0.000000 0.000000 0.000019 -0.000199 30 H -0.000180 -0.000015 0.000001 0.000665 -0.000092 -0.000029 31 H -0.004022 0.000174 0.000014 -0.021895 0.000309 0.000368 32 O 0.002117 0.000003 -0.000001 0.002320 0.002411 0.000002 33 H 0.002935 0.000084 0.000015 0.004281 0.001001 0.000254 34 O -0.053611 0.000884 -0.000015 -0.005873 0.010183 -0.000294 35 H 0.011227 -0.000234 0.000054 -0.000320 -0.004086 0.000096 13 14 15 16 17 18 1 O -0.000228 -0.000410 0.000345 -0.000001 0.000010 0.000000 2 O -0.113219 0.004761 -0.000003 0.016291 -0.000042 0.000558 3 O 0.006132 -0.113327 -0.000163 -0.000030 0.014179 -0.000003 4 O 0.000000 0.000000 0.720575 0.000000 0.000000 0.000000 5 N -0.090739 -0.087793 0.000096 0.008172 0.009286 -0.000040 6 N 0.000002 -0.000044 0.314407 0.000000 0.000000 0.000000 7 C 0.014347 0.011657 -0.018772 -0.000399 -0.000216 0.000006 8 C -0.000434 -0.000918 -0.058998 0.000008 0.000024 0.000000 9 C 0.000074 -0.000070 0.304355 0.000000 -0.000002 0.000000 10 C -0.001823 -0.000646 -0.045835 0.000014 0.000002 0.000000 11 C 0.285672 -0.096801 -0.000077 -0.044778 0.007897 0.008951 12 C -0.083059 0.260308 0.000481 0.007073 -0.048384 -0.000876 13 C 5.446235 0.474238 -0.000001 0.425629 -0.069310 -0.052223 14 C 0.474238 5.464818 0.000000 -0.059524 0.423112 -0.053173 15 C -0.000001 0.000000 4.478539 0.000000 0.000000 0.000000 16 C 0.425629 -0.059524 0.000000 4.893757 -0.025787 0.477427 17 C -0.069310 0.423112 0.000000 -0.025787 4.908615 -0.054385 18 C -0.052223 -0.053173 0.000000 0.477427 -0.054385 4.930105 19 C -0.051422 -0.052238 0.000000 -0.055456 0.478391 0.489407 20 H 0.000336 0.000121 0.000069 -0.000060 0.000001 0.000000 21 H -0.000329 -0.000321 0.005617 0.000001 0.000027 0.000000 22 H -0.000069 0.000066 -0.001467 0.000000 0.000000 0.000000 23 H -0.000056 0.000544 -0.023175 0.000000 -0.000011 0.000000 24 H -0.000001 0.000002 -0.032638 0.000000 0.000000 0.000000 25 H 0.000001 -0.000001 -0.020140 0.000000 0.000000 0.000000 26 H -0.049441 0.007071 0.000000 0.436454 -0.001061 -0.034727 27 H 0.007069 -0.050124 0.000000 -0.001038 0.436328 0.006486 28 H 0.007381 -0.000432 0.000000 -0.037708 0.006175 0.425469 29 H -0.000479 0.007532 0.000000 0.006220 -0.038034 -0.038978 30 H 0.000030 0.000003 -0.000004 0.000000 0.000000 0.000000 31 H 0.000145 -0.000134 -0.000041 0.000008 0.000000 0.000000 32 O -0.000310 -0.000006 -0.000005 0.000004 0.000000 0.000000 33 H -0.000433 -0.000016 0.000012 -0.000005 0.000000 0.000000 34 O 0.000131 -0.000004 -0.000043 0.000006 0.000000 0.000000 35 H 0.001379 -0.000159 0.000005 0.000023 0.000003 0.000000 19 20 21 22 23 24 1 O 0.000000 -0.001308 -0.000118 0.000027 -0.000088 0.000004 2 O -0.000003 0.005320 0.000207 -0.000001 -0.000003 0.000001 3 O 0.000473 0.000045 -0.000348 -0.000006 0.007520 0.000031 4 O 0.000000 -0.000009 -0.000209 0.000224 0.000872 0.007769 5 N -0.000031 -0.002520 -0.000254 0.002558 -0.000945 -0.000258 6 N 0.000000 0.001814 -0.000346 0.000972 -0.001743 0.007075 7 C 0.000005 0.055582 -0.034495 -0.045631 -0.000447 0.007013 8 C 0.000000 -0.002070 0.407325 0.416248 -0.030770 -0.025635 9 C 0.000000 0.000009 -0.024147 -0.049401 0.379030 0.386371 10 C 0.000000 -0.001419 0.003681 0.003162 0.003948 0.000490 11 C -0.000874 -0.001348 0.001007 0.000334 -0.000072 0.000012 12 C 0.008573 0.000530 0.000677 -0.000423 0.000760 -0.000117 13 C -0.051422 0.000336 -0.000329 -0.000069 -0.000056 -0.000001 14 C -0.052238 0.000121 -0.000321 0.000066 0.000544 0.000002 15 C 0.000000 0.000069 0.005617 -0.001467 -0.023175 -0.032638 16 C -0.055456 -0.000060 0.000001 0.000000 0.000000 0.000000 17 C 0.478391 0.000001 0.000027 0.000000 -0.000011 0.000000 18 C 0.489407 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.928516 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.358997 0.000021 -0.000339 0.000036 -0.000033 21 H 0.000000 0.000021 0.526537 -0.023056 -0.008078 -0.003898 22 H 0.000000 -0.000339 -0.023056 0.551050 0.007038 -0.003770 23 H 0.000000 0.000036 -0.008078 0.007038 0.515135 -0.013149 24 H 0.000000 -0.000033 -0.003898 -0.003770 -0.013149 0.519937 25 H 0.000000 -0.000252 0.000113 0.000019 -0.000530 -0.000321 26 H 0.006460 -0.000010 0.000000 0.000000 0.000000 0.000000 27 H -0.034688 0.000000 0.000001 0.000000 -0.000003 0.000000 28 H -0.038977 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.425641 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000198 0.000000 0.000001 0.000000 0.000000 31 H 0.000001 -0.000558 -0.000006 0.000009 0.000004 0.000000 32 O 0.000000 0.008194 0.000001 0.000003 0.000000 0.000000 33 H 0.000000 -0.019240 -0.000008 -0.000100 -0.000001 0.000000 34 O 0.000000 0.287817 -0.000114 0.001676 0.000003 0.000006 35 H 0.000000 -0.023570 0.000086 -0.000136 -0.000003 -0.000004 25 26 27 28 29 30 1 O 0.008626 0.000000 0.000000 0.000000 0.000000 0.001784 2 O -0.000001 0.005652 0.000003 -0.000003 0.000000 0.000010 3 O -0.000015 0.000002 0.005264 0.000000 -0.000002 0.000002 4 O 0.006914 0.000000 0.000000 0.000000 0.000000 0.000000 5 N -0.000133 0.000566 0.000584 0.000001 0.000000 0.000003 6 N 0.341326 0.000000 0.000000 0.000000 0.000000 -0.000092 7 C 0.010486 -0.000037 -0.000023 0.000000 0.000000 -0.000180 8 C -0.002723 0.000000 0.000001 0.000000 0.000000 -0.000015 9 C 0.010415 0.000000 0.000000 0.000000 0.000000 0.000001 10 C -0.026074 0.000001 -0.000005 0.000000 0.000000 0.000665 11 C 0.000022 -0.006701 -0.000148 -0.000217 0.000019 -0.000092 12 C -0.000158 -0.000112 -0.005804 0.000020 -0.000199 -0.000029 13 C 0.000001 -0.049441 0.007069 0.007381 -0.000479 0.000030 14 C -0.000001 0.007071 -0.050124 -0.000432 0.007532 0.000003 15 C -0.020140 0.000000 0.000000 0.000000 0.000000 -0.000004 16 C 0.000000 0.436454 -0.001038 -0.037708 0.006220 0.000000 17 C 0.000000 -0.001061 0.436328 0.006175 -0.038034 0.000000 18 C 0.000000 -0.034727 0.006486 0.425469 -0.038978 0.000000 19 C 0.000000 0.006460 -0.034688 -0.038977 0.425641 0.000000 20 H -0.000252 -0.000010 0.000000 0.000000 0.000000 -0.000198 21 H 0.000113 0.000000 0.000001 0.000000 0.000000 0.000000 22 H 0.000019 0.000000 0.000000 0.000000 0.000000 0.000001 23 H -0.000530 0.000000 -0.000003 0.000000 0.000000 0.000000 24 H -0.000321 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.413619 0.000000 0.000000 0.000000 0.000000 0.000018 26 H 0.000000 0.505984 0.000029 -0.005591 -0.000128 0.000000 27 H 0.000000 0.000029 0.506390 -0.000127 -0.005618 0.000000 28 H 0.000000 -0.005591 -0.000127 0.503062 -0.006369 0.000000 29 H 0.000000 -0.000128 -0.005618 -0.006369 0.503027 0.000000 30 H 0.000018 0.000000 0.000000 0.000000 0.000000 0.360938 31 H -0.000071 0.000001 0.000000 0.000000 0.000000 -0.014916 32 O 0.000060 -0.000001 0.000000 0.000000 0.000000 0.327199 33 H -0.000073 -0.000003 0.000000 0.000000 0.000000 -0.007838 34 O 0.000051 0.000004 0.000000 0.000000 0.000000 0.002867 35 H -0.000001 -0.000015 0.000000 0.000000 0.000000 -0.000220 31 32 33 34 35 1 O 0.103949 -0.046630 0.002923 0.001014 -0.000209 2 O -0.000288 -0.000319 0.001703 -0.021099 0.035662 3 O -0.000223 0.000001 0.000007 0.000000 -0.000002 4 O 0.000003 0.000000 0.000000 0.000000 0.000000 5 N 0.003098 -0.000648 -0.000511 -0.002470 -0.001290 6 N 0.002734 -0.000267 -0.000028 0.000102 -0.000066 7 C -0.004022 0.002117 0.002935 -0.053611 0.011227 8 C 0.000174 0.000003 0.000084 0.000884 -0.000234 9 C 0.000014 -0.000001 0.000015 -0.000015 0.000054 10 C -0.021895 0.002320 0.004281 -0.005873 -0.000320 11 C 0.000309 0.002411 0.001001 0.010183 -0.004086 12 C 0.000368 0.000002 0.000254 -0.000294 0.000096 13 C 0.000145 -0.000310 -0.000433 0.000131 0.001379 14 C -0.000134 -0.000006 -0.000016 -0.000004 -0.000159 15 C -0.000041 -0.000005 0.000012 -0.000043 0.000005 16 C 0.000008 0.000004 -0.000005 0.000006 0.000023 17 C 0.000000 0.000000 0.000000 0.000000 0.000003 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000001 0.000000 0.000000 0.000000 0.000000 20 H -0.000558 0.008194 -0.019240 0.287817 -0.023570 21 H -0.000006 0.000001 -0.000008 -0.000114 0.000086 22 H 0.000009 0.000003 -0.000100 0.001676 -0.000136 23 H 0.000004 0.000000 -0.000001 0.000003 -0.000003 24 H 0.000000 0.000000 0.000000 0.000006 -0.000004 25 H -0.000071 0.000060 -0.000073 0.000051 -0.000001 26 H 0.000001 -0.000001 -0.000003 0.000004 -0.000015 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.014916 0.327199 -0.007838 0.002867 -0.000220 31 H 0.333778 0.269550 -0.017375 0.007093 -0.000201 32 O 0.269550 7.865481 0.170789 -0.078557 0.003071 33 H -0.017375 0.170789 0.294649 0.211196 -0.010907 34 O 0.007093 -0.078557 0.211196 7.732850 0.320820 35 H -0.000201 0.003071 -0.010907 0.320820 0.356864 Mulliken atomic charges: 1 1 O -0.539231 2 O -0.417653 3 O -0.345019 4 O -0.402538 5 N -0.455147 6 N -0.428597 7 C -0.396608 8 C -0.155375 9 C -0.316563 10 C 0.472908 11 C 0.529602 12 C 0.497971 13 C -0.155222 14 C -0.138091 15 C 0.376862 16 C -0.046302 17 C -0.046817 18 C -0.104004 19 C -0.103779 20 H 0.334042 21 H 0.150425 22 H 0.141017 23 H 0.164185 24 H 0.151115 25 H 0.258821 26 H 0.135603 27 H 0.135424 28 H 0.147316 29 H 0.147370 30 H 0.330064 31 H 0.338490 32 O -0.524464 33 H 0.366686 34 O -0.414624 35 H 0.312132 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.539231 2 O -0.417653 3 O -0.345019 4 O -0.402538 5 N -0.455147 6 N -0.169776 7 C -0.396608 8 C 0.136067 9 C -0.001263 10 C 0.472908 11 C 0.529602 12 C 0.497971 13 C -0.155222 14 C -0.138091 15 C 0.376862 16 C 0.089301 17 C 0.088607 18 C 0.043312 19 C 0.043590 32 O 0.144091 34 O 0.598237 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6106.4125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9802 Y= 5.1821 Z= -0.6797 Tot= 9.5394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.4826 YY= -110.8094 ZZ= -118.9167 XY= 18.6778 XZ= -0.0405 YZ= 10.1195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7464 YY= 6.9269 ZZ= -1.1805 XY= 18.6778 XZ= -0.0405 YZ= 10.1195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -277.9304 YYY= 86.2266 ZZZ= 13.8791 XYY= -5.6054 XXY= 50.2860 XXZ= 17.8747 XZZ= 25.4952 YZZ= 25.9639 YYZ= 36.4520 XYZ= 27.5722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5663.7747 YYYY= -1378.7811 ZZZZ= -803.1603 XXXY= 426.0300 XXXZ= 96.8065 YYYX= 86.5842 YYYZ= 133.9712 ZZZX= 7.4970 ZZZY= 72.7807 XXYY= -1214.7802 XXZZ= -1013.5793 YYZZ= -308.5228 XXYZ= -52.1906 YYXZ= 21.1411 ZZXY= 23.9718 N-N= 1.767101827946D+03 E-N=-6.027817227881D+03 KE= 1.061210514691D+03 1\1\GINC-CX1-15-34-1\FTS\RwB97XD\6-311G(d,p)\C13H14N2O6\RZEPA\08-Nov-2 012\0\\# wB97XD/6-311G(d,p) scrf(cpcm,solvent=water) opt(calcfc,ts,noe igentest) freq integral=grid=ultrafine\\[No Title]\\0,1\O,1.5535582695 ,0.641617219,1.8587117605\O,-1.0769349274,1.7358798162,-1.5279699999\O ,-0.1853585946,-1.9913208207,0.9777320529\O,4.9192872188,-1.5097677806 ,-0.1735841464\N,-0.2524283831,-0.0187994614,-0.2436645256\N,3.2633193 504,-0.2068391654,0.640084186\C,1.162590161,0.1126470338,-0.435577598\ C,1.7661996479,-0.5658855571,-1.6557341776\C,2.762690387,-1.6500709238 ,-1.2476474383\C,1.9186203074,0.1937021237,0.7372631645\C,-1.243985965 1,0.758734527,-0.8249183578\C,-0.8156435181,-1.1156432053,0.4475341664 \C,-2.5460733532,0.1602424937,-0.4302872799\C,-2.2902715099,-0.9575199 087,0.3489879905\C,3.7656444084,-1.1339063638,-0.2430556021\C,-3.83394 24117,0.5642175368,-0.7199815009\C,-3.3111577921,-1.7246369263,0.87335 39845\C,-4.875221633,-0.2019973088,-0.194160441\C,-4.6183854489,-1.326 7045117,0.5888610348\H,1.396640162,1.9263481635,-0.6787394517\H,0.9662 159092,-1.0097716945,-2.2510421941\H,2.2713864842,0.1580064284,-2.3059 494068\H,2.2310245896,-2.475655484,-0.760848767\H,3.3153213808,-2.0551 753791,-2.0955284285\H,3.8618537013,0.0651686096,1.4077171563\H,-4.026 7493186,1.4384622998,-1.3294308931\H,-3.1052037532,-2.5979860588,1.479 8688864\H,-5.9012671576,0.0801487155,-0.397326714\H,-5.4489595394,-1.9 0094755,0.981383761\H,0.7839928705,3.495534184,2.2043462641\H,0.773571 5914,1.9366647673,1.8171646693\O,0.3962314292,2.8618374944,1.594690674 3\H,0.7905563441,3.0213618437,0.4255940648\O,1.1652801254,2.9178090455 ,-0.6761054061\H,0.3590649678,2.8960447982,-1.2268594879\\Version=EM64 L-G09RevC.01\State=1-A\HF=-1064.6686437\RMSD=5.510e-09\RMSF=5.704e-06\ Dipole=-3.1341207,2.0496436,-0.2486836\Quadrupole=-4.1513526,5.195677, -1.0443244,14.0261151,-0.1130394,7.2669175\PG=C01 [X(C13H14N2O6)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 1 days 1 hours 52 minutes 10.4 seconds. File lengths (MBytes): RWF= 863 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 8 18:23:24 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-58,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.5535582695,0.641617219,1.8587117605 O,0,-1.0769349274,1.7358798162,-1.5279699999 O,0,-0.1853585946,-1.9913208207,0.9777320529 O,0,4.9192872188,-1.5097677806,-0.1735841464 N,0,-0.2524283831,-0.0187994614,-0.2436645256 N,0,3.2633193504,-0.2068391654,0.640084186 C,0,1.162590161,0.1126470338,-0.435577598 C,0,1.7661996479,-0.5658855571,-1.6557341776 C,0,2.762690387,-1.6500709238,-1.2476474383 C,0,1.9186203074,0.1937021237,0.7372631645 C,0,-1.2439859651,0.758734527,-0.8249183578 C,0,-0.8156435181,-1.1156432053,0.4475341664 C,0,-2.5460733532,0.1602424937,-0.4302872799 C,0,-2.2902715099,-0.9575199087,0.3489879905 C,0,3.7656444084,-1.1339063638,-0.2430556021 C,0,-3.8339424117,0.5642175368,-0.7199815009 C,0,-3.3111577921,-1.7246369263,0.8733539845 C,0,-4.875221633,-0.2019973088,-0.194160441 C,0,-4.6183854489,-1.3267045117,0.5888610348 H,0,1.396640162,1.9263481635,-0.6787394517 H,0,0.9662159092,-1.0097716945,-2.2510421941 H,0,2.2713864842,0.1580064284,-2.3059494068 H,0,2.2310245896,-2.475655484,-0.760848767 H,0,3.3153213808,-2.0551753791,-2.0955284285 H,0,3.8618537013,0.0651686096,1.4077171563 H,0,-4.0267493186,1.4384622998,-1.3294308931 H,0,-3.1052037532,-2.5979860588,1.4798688864 H,0,-5.9012671576,0.0801487155,-0.397326714 H,0,-5.4489595394,-1.90094755,0.981383761 H,0,0.7839928705,3.495534184,2.2043462641 H,0,0.7735715914,1.9366647673,1.8171646693 O,0,0.3962314292,2.8618374944,1.5946906743 H,0,0.7905563441,3.0213618437,0.4255940648 O,0,1.1652801254,2.9178090455,-0.6761054061 H,0,0.3590649678,2.8960447982,-1.2268594879 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.2616 calculate D2E/DX2 analytically ! ! R2 R(1,31) 1.5124 calculate D2E/DX2 analytically ! ! R3 R(2,11) 1.2153 calculate D2E/DX2 analytically ! ! R4 R(3,12) 1.2022 calculate D2E/DX2 analytically ! ! R5 R(4,15) 1.2153 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.434 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.3877 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4135 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4064 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3754 calculate D2E/DX2 analytically ! ! R11 R(6,25) 1.0107 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.521 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3978 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.8448 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.5281 calculate D2E/DX2 analytically ! ! R16 R(8,21) 1.0915 calculate D2E/DX2 analytically ! ! R17 R(8,22) 1.0964 calculate D2E/DX2 analytically ! ! R18 R(9,15) 1.5105 calculate D2E/DX2 analytically ! ! R19 R(9,23) 1.096 calculate D2E/DX2 analytically ! ! R20 R(9,24) 1.0901 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.4864 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.4864 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3864 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3805 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.3804 calculate D2E/DX2 analytically ! ! R26 R(16,18) 1.3956 calculate D2E/DX2 analytically ! ! R27 R(16,26) 1.083 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.3958 calculate D2E/DX2 analytically ! ! R29 R(17,27) 1.0831 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.3943 calculate D2E/DX2 analytically ! ! R31 R(18,28) 1.0834 calculate D2E/DX2 analytically ! ! R32 R(19,29) 1.0834 calculate D2E/DX2 analytically ! ! R33 R(20,34) 1.0181 calculate D2E/DX2 analytically ! ! R34 R(30,32) 0.961 calculate D2E/DX2 analytically ! ! R35 R(31,32) 1.0236 calculate D2E/DX2 analytically ! ! R36 R(32,33) 1.2441 calculate D2E/DX2 analytically ! ! R37 R(33,34) 1.1683 calculate D2E/DX2 analytically ! ! R38 R(34,35) 0.9766 calculate D2E/DX2 analytically ! ! A1 A(10,1,31) 115.3945 calculate D2E/DX2 analytically ! ! A2 A(7,5,11) 126.7033 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 121.988 calculate D2E/DX2 analytically ! ! A4 A(11,5,12) 110.7875 calculate D2E/DX2 analytically ! ! A5 A(10,6,15) 125.8391 calculate D2E/DX2 analytically ! ! A6 A(10,6,25) 115.9177 calculate D2E/DX2 analytically ! ! A7 A(15,6,25) 116.9235 calculate D2E/DX2 analytically ! ! A8 A(5,7,8) 117.2615 calculate D2E/DX2 analytically ! ! A9 A(5,7,10) 115.2613 calculate D2E/DX2 analytically ! ! A10 A(5,7,20) 103.4704 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 118.9687 calculate D2E/DX2 analytically ! ! A12 A(8,7,20) 106.409 calculate D2E/DX2 analytically ! ! A13 A(10,7,20) 89.1386 calculate D2E/DX2 analytically ! ! A14 A(7,8,9) 111.1661 calculate D2E/DX2 analytically ! ! A15 A(7,8,21) 109.1521 calculate D2E/DX2 analytically ! ! A16 A(7,8,22) 111.3501 calculate D2E/DX2 analytically ! ! A17 A(9,8,21) 109.5766 calculate D2E/DX2 analytically ! ! A18 A(9,8,22) 109.0482 calculate D2E/DX2 analytically ! ! A19 A(21,8,22) 106.4255 calculate D2E/DX2 analytically ! ! A20 A(8,9,15) 111.6028 calculate D2E/DX2 analytically ! ! A21 A(8,9,23) 109.6777 calculate D2E/DX2 analytically ! ! A22 A(8,9,24) 112.7389 calculate D2E/DX2 analytically ! ! A23 A(15,9,23) 106.5055 calculate D2E/DX2 analytically ! ! A24 A(15,9,24) 107.9185 calculate D2E/DX2 analytically ! ! A25 A(23,9,24) 108.1463 calculate D2E/DX2 analytically ! ! A26 A(1,10,6) 116.053 calculate D2E/DX2 analytically ! ! A27 A(1,10,7) 127.5872 calculate D2E/DX2 analytically ! ! A28 A(6,10,7) 116.2732 calculate D2E/DX2 analytically ! ! A29 A(2,11,5) 126.4846 calculate D2E/DX2 analytically ! ! A30 A(2,11,13) 126.708 calculate D2E/DX2 analytically ! ! A31 A(5,11,13) 106.806 calculate D2E/DX2 analytically ! ! A32 A(3,12,5) 124.8892 calculate D2E/DX2 analytically ! ! A33 A(3,12,14) 128.8213 calculate D2E/DX2 analytically ! ! A34 A(5,12,14) 106.2802 calculate D2E/DX2 analytically ! ! A35 A(11,13,14) 108.1937 calculate D2E/DX2 analytically ! ! A36 A(11,13,16) 130.0679 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 121.7367 calculate D2E/DX2 analytically ! ! A38 A(12,14,13) 107.8237 calculate D2E/DX2 analytically ! ! A39 A(12,14,17) 130.4962 calculate D2E/DX2 analytically ! ! A40 A(13,14,17) 121.674 calculate D2E/DX2 analytically ! ! A41 A(4,15,6) 121.2279 calculate D2E/DX2 analytically ! ! A42 A(4,15,9) 124.2383 calculate D2E/DX2 analytically ! ! A43 A(6,15,9) 114.5114 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 117.1498 calculate D2E/DX2 analytically ! ! A45 A(13,16,26) 121.3592 calculate D2E/DX2 analytically ! ! A46 A(18,16,26) 121.491 calculate D2E/DX2 analytically ! ! A47 A(14,17,19) 117.179 calculate D2E/DX2 analytically ! ! A48 A(14,17,27) 121.3451 calculate D2E/DX2 analytically ! ! A49 A(19,17,27) 121.476 calculate D2E/DX2 analytically ! ! A50 A(16,18,19) 121.1314 calculate D2E/DX2 analytically ! ! A51 A(16,18,28) 119.5371 calculate D2E/DX2 analytically ! ! A52 A(19,18,28) 119.3315 calculate D2E/DX2 analytically ! ! A53 A(17,19,18) 121.129 calculate D2E/DX2 analytically ! ! A54 A(17,19,29) 119.5422 calculate D2E/DX2 analytically ! ! A55 A(18,19,29) 119.3287 calculate D2E/DX2 analytically ! ! A56 A(7,20,34) 158.1602 calculate D2E/DX2 analytically ! ! A57 A(30,32,31) 108.0202 calculate D2E/DX2 analytically ! ! A58 A(30,32,33) 112.5628 calculate D2E/DX2 analytically ! ! A59 A(31,32,33) 101.7295 calculate D2E/DX2 analytically ! ! A60 A(20,34,33) 99.3025 calculate D2E/DX2 analytically ! ! A61 A(20,34,35) 99.4644 calculate D2E/DX2 analytically ! ! A62 A(33,34,35) 105.6043 calculate D2E/DX2 analytically ! ! A63 L(1,31,32,2,-1) 174.4973 calculate D2E/DX2 analytically ! ! A64 L(32,33,34,3,-1) 167.7069 calculate D2E/DX2 analytically ! ! A65 L(1,31,32,2,-2) 193.4698 calculate D2E/DX2 analytically ! ! A66 L(32,33,34,3,-2) 182.0285 calculate D2E/DX2 analytically ! ! D1 D(31,1,10,6) 132.3485 calculate D2E/DX2 analytically ! ! D2 D(31,1,10,7) -44.1161 calculate D2E/DX2 analytically ! ! D3 D(10,1,32,30) -129.7585 calculate D2E/DX2 analytically ! ! D4 D(10,1,32,33) -14.27 calculate D2E/DX2 analytically ! ! D5 D(11,5,7,8) -83.8577 calculate D2E/DX2 analytically ! ! D6 D(11,5,7,10) 128.4045 calculate D2E/DX2 analytically ! ! D7 D(11,5,7,20) 32.8994 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,8) 87.0788 calculate D2E/DX2 analytically ! ! D9 D(12,5,7,10) -60.659 calculate D2E/DX2 analytically ! ! D10 D(12,5,7,20) -156.1641 calculate D2E/DX2 analytically ! ! D11 D(7,5,11,2) -5.0287 calculate D2E/DX2 analytically ! ! D12 D(7,5,11,13) 174.557 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,2) -176.8122 calculate D2E/DX2 analytically ! ! D14 D(12,5,11,13) 2.7734 calculate D2E/DX2 analytically ! ! D15 D(7,5,12,3) 3.2882 calculate D2E/DX2 analytically ! ! D16 D(7,5,12,14) -175.6858 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,3) 175.5243 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,14) -3.4498 calculate D2E/DX2 analytically ! ! D19 D(15,6,10,1) 154.7348 calculate D2E/DX2 analytically ! ! D20 D(15,6,10,7) -28.389 calculate D2E/DX2 analytically ! ! D21 D(25,6,10,1) -11.6753 calculate D2E/DX2 analytically ! ! D22 D(25,6,10,7) 165.2009 calculate D2E/DX2 analytically ! ! D23 D(10,6,15,4) -173.0752 calculate D2E/DX2 analytically ! ! D24 D(10,6,15,9) 5.2719 calculate D2E/DX2 analytically ! ! D25 D(25,6,15,4) -6.7864 calculate D2E/DX2 analytically ! ! D26 D(25,6,15,9) 171.5606 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,9) -117.0763 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,21) 3.9099 calculate D2E/DX2 analytically ! ! D29 D(5,7,8,22) 121.1132 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,9) 29.4342 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,21) 150.4204 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,22) -92.3763 calculate D2E/DX2 analytically ! ! D33 D(20,7,8,9) 127.778 calculate D2E/DX2 analytically ! ! D34 D(20,7,8,21) -111.2359 calculate D2E/DX2 analytically ! ! D35 D(20,7,8,22) 5.9675 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,1) -28.0848 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,6) 155.4572 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,1) -175.2404 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,6) 8.3017 calculate D2E/DX2 analytically ! ! D40 D(20,7,10,1) 76.4228 calculate D2E/DX2 analytically ! ! D41 D(20,7,10,6) -100.0352 calculate D2E/DX2 analytically ! ! D42 D(5,7,20,34) 13.662 calculate D2E/DX2 analytically ! ! D43 D(8,7,20,34) 137.8249 calculate D2E/DX2 analytically ! ! D44 D(10,7,20,34) -102.1403 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,15) -50.1655 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,23) 67.618 calculate D2E/DX2 analytically ! ! D47 D(7,8,9,24) -171.8172 calculate D2E/DX2 analytically ! ! D48 D(21,8,9,15) -170.902 calculate D2E/DX2 analytically ! ! D49 D(21,8,9,23) -53.1185 calculate D2E/DX2 analytically ! ! D50 D(21,8,9,24) 67.4462 calculate D2E/DX2 analytically ! ! D51 D(22,8,9,15) 72.9756 calculate D2E/DX2 analytically ! ! D52 D(22,8,9,23) -169.2408 calculate D2E/DX2 analytically ! ! D53 D(22,8,9,24) -48.6761 calculate D2E/DX2 analytically ! ! D54 D(8,9,15,4) -147.2683 calculate D2E/DX2 analytically ! ! D55 D(8,9,15,6) 34.4415 calculate D2E/DX2 analytically ! ! D56 D(23,9,15,4) 93.0573 calculate D2E/DX2 analytically ! ! D57 D(23,9,15,6) -85.2329 calculate D2E/DX2 analytically ! ! D58 D(24,9,15,4) -22.8682 calculate D2E/DX2 analytically ! ! D59 D(24,9,15,6) 158.8416 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,14) 178.6493 calculate D2E/DX2 analytically ! ! D61 D(2,11,13,16) -1.8293 calculate D2E/DX2 analytically ! ! D62 D(5,11,13,14) -0.9352 calculate D2E/DX2 analytically ! ! D63 D(5,11,13,16) 178.5863 calculate D2E/DX2 analytically ! ! D64 D(3,12,14,13) -176.1462 calculate D2E/DX2 analytically ! ! D65 D(3,12,14,17) 2.9513 calculate D2E/DX2 analytically ! ! D66 D(5,12,14,13) 2.7737 calculate D2E/DX2 analytically ! ! D67 D(5,12,14,17) -178.1288 calculate D2E/DX2 analytically ! ! D68 D(11,13,14,12) -1.1414 calculate D2E/DX2 analytically ! ! D69 D(11,13,14,17) 179.665 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,12) 179.2892 calculate D2E/DX2 analytically ! ! D71 D(16,13,14,17) 0.0956 calculate D2E/DX2 analytically ! ! D72 D(11,13,16,18) -179.4718 calculate D2E/DX2 analytically ! ! D73 D(11,13,16,26) 0.5344 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,18) -0.0064 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,26) 179.9999 calculate D2E/DX2 analytically ! ! D76 D(12,14,17,19) -179.1252 calculate D2E/DX2 analytically ! ! D77 D(12,14,17,27) 0.8867 calculate D2E/DX2 analytically ! ! D78 D(13,14,17,19) -0.1347 calculate D2E/DX2 analytically ! ! D79 D(13,14,17,27) 179.8772 calculate D2E/DX2 analytically ! ! D80 D(13,16,18,19) -0.0367 calculate D2E/DX2 analytically ! ! D81 D(13,16,18,28) 179.9989 calculate D2E/DX2 analytically ! ! D82 D(26,16,18,19) 179.9571 calculate D2E/DX2 analytically ! ! D83 D(26,16,18,28) -0.0073 calculate D2E/DX2 analytically ! ! D84 D(14,17,19,18) 0.0909 calculate D2E/DX2 analytically ! ! D85 D(14,17,19,29) -179.9776 calculate D2E/DX2 analytically ! ! D86 D(27,17,19,18) -179.921 calculate D2E/DX2 analytically ! ! D87 D(27,17,19,29) 0.0104 calculate D2E/DX2 analytically ! ! D88 D(16,18,19,17) -0.0065 calculate D2E/DX2 analytically ! ! D89 D(16,18,19,29) -179.9381 calculate D2E/DX2 analytically ! ! D90 D(28,18,19,17) 179.9579 calculate D2E/DX2 analytically ! ! D91 D(28,18,19,29) 0.0263 calculate D2E/DX2 analytically ! ! D92 D(7,20,34,33) 51.6289 calculate D2E/DX2 analytically ! ! D93 D(7,20,34,35) -56.0477 calculate D2E/DX2 analytically ! ! D94 D(30,32,34,20) 126.4539 calculate D2E/DX2 analytically ! ! D95 D(30,32,34,35) -132.8473 calculate D2E/DX2 analytically ! ! D96 D(31,32,34,20) 12.5223 calculate D2E/DX2 analytically ! ! D97 D(31,32,34,35) 113.2211 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.553558 0.641617 1.858712 2 8 0 -1.076935 1.735880 -1.527970 3 8 0 -0.185359 -1.991321 0.977732 4 8 0 4.919287 -1.509768 -0.173584 5 7 0 -0.252428 -0.018799 -0.243665 6 7 0 3.263319 -0.206839 0.640084 7 6 0 1.162590 0.112647 -0.435578 8 6 0 1.766200 -0.565886 -1.655734 9 6 0 2.762690 -1.650071 -1.247647 10 6 0 1.918620 0.193702 0.737263 11 6 0 -1.243986 0.758735 -0.824918 12 6 0 -0.815644 -1.115643 0.447534 13 6 0 -2.546073 0.160242 -0.430287 14 6 0 -2.290272 -0.957520 0.348988 15 6 0 3.765644 -1.133906 -0.243056 16 6 0 -3.833942 0.564218 -0.719982 17 6 0 -3.311158 -1.724637 0.873354 18 6 0 -4.875222 -0.201997 -0.194160 19 6 0 -4.618385 -1.326705 0.588861 20 1 0 1.396640 1.926348 -0.678739 21 1 0 0.966216 -1.009772 -2.251042 22 1 0 2.271386 0.158006 -2.305949 23 1 0 2.231025 -2.475655 -0.760849 24 1 0 3.315321 -2.055175 -2.095528 25 1 0 3.861854 0.065169 1.407717 26 1 0 -4.026749 1.438462 -1.329431 27 1 0 -3.105204 -2.597986 1.479869 28 1 0 -5.901267 0.080149 -0.397327 29 1 0 -5.448960 -1.900948 0.981384 30 1 0 0.783993 3.495534 2.204346 31 1 0 0.773572 1.936665 1.817165 32 8 0 0.396231 2.861837 1.594691 33 1 0 0.790556 3.021362 0.425594 34 8 0 1.165280 2.917809 -0.676105 35 1 0 0.359065 2.896045 -1.226859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.425666 0.000000 3 O 3.276022 4.578807 0.000000 4 O 4.481832 6.951494 5.254982 0.000000 5 N 2.849162 2.325543 2.321023 5.382800 0.000000 6 N 2.264556 5.226129 3.897661 2.258741 3.629994 7 C 2.386719 2.973832 2.870730 4.100444 1.434011 8 C 3.722178 3.660309 3.574296 3.609660 2.523510 9 C 4.045158 5.126984 3.709415 2.413339 3.572110 10 C 1.261565 4.059919 3.042840 3.568677 2.391825 11 C 3.878381 1.215319 3.454424 6.599718 1.387660 12 C 3.269939 3.478803 1.202156 5.781916 1.413518 13 C 4.719981 2.417831 3.490661 7.654178 2.308179 14 C 4.428491 3.499937 2.427905 7.249538 2.320611 15 C 3.530331 5.773842 4.223258 1.215315 4.169937 16 C 5.973342 3.102697 4.767093 9.012158 3.659785 17 C 5.498686 4.767943 3.138891 8.299547 3.676063 18 C 6.801116 4.467818 5.154593 9.881452 4.626687 19 C 6.601492 5.138314 4.499407 9.569850 4.633065 20 H 2.848476 2.622221 4.538144 4.946829 2.586951 21 H 4.467900 3.497985 3.565746 4.493618 2.548860 22 H 4.253652 3.782353 4.630094 3.786797 3.264034 23 H 4.127765 5.410000 3.015983 2.916260 3.531453 24 H 5.100247 5.829763 4.658730 2.562039 4.506114 25 H 2.421553 5.983408 4.560040 2.469636 4.434121 26 H 6.476036 2.971410 5.642933 9.489974 4.189033 27 H 5.687057 5.651846 3.024183 8.265022 4.214392 28 H 7.808929 5.224364 6.233248 10.939026 5.651795 29 H 7.501306 6.215945 5.264378 10.439708 5.661021 30 H 2.975993 4.526546 5.705243 6.914352 4.406525 31 H 1.512367 3.828135 4.129560 5.746994 3.020519 32 O 2.517636 3.631668 4.926665 6.534199 3.478272 33 H 2.880830 2.992725 5.136561 6.159267 3.283033 34 O 3.428864 2.673978 5.353406 5.826537 3.289464 35 H 4.003749 1.870494 5.389152 6.427768 3.136385 6 7 8 9 10 6 N 0.000000 7 C 2.381634 0.000000 8 C 2.764247 1.521030 0.000000 9 C 2.428390 2.515343 1.528066 0.000000 10 C 1.406447 1.397751 2.515282 2.837574 0.000000 11 C 4.836772 2.522028 3.392063 4.694092 3.572359 12 C 4.183412 2.490380 3.375187 3.995463 3.045411 13 C 5.918571 3.708973 4.541440 5.668182 4.614952 14 C 5.611651 3.699061 4.541723 5.344277 4.380735 15 C 1.375398 2.892551 2.513183 1.510479 2.476907 16 C 7.267423 5.024952 5.789159 6.978329 5.945824 17 C 6.751435 5.010323 5.789521 6.433960 5.572174 18 C 8.181188 6.050823 6.810073 7.845027 6.868800 19 C 7.961030 6.044906 6.810285 7.612990 6.713129 20 H 3.126384 1.844836 2.702281 3.870468 2.297736 21 H 3.778888 2.143431 1.091513 2.155018 3.359374 22 H 3.129881 2.174805 1.096364 2.151866 3.063798 23 H 2.859331 2.818983 2.159654 1.096007 3.076915 24 H 3.301913 3.476944 2.193441 1.090143 3.877233 25 H 1.010689 3.268947 3.764934 3.346815 2.059657 26 H 7.728590 5.430102 6.138578 7.459371 6.416235 27 H 6.854262 5.406527 6.139382 6.539883 5.795153 28 H 9.227580 7.064036 7.796858 8.875859 7.902584 29 H 8.882021 7.055135 7.797134 8.512503 7.663445 30 H 4.722451 4.307721 5.688592 6.504518 3.787058 31 H 3.489838 2.924590 4.394212 5.119994 2.348455 32 O 4.306767 3.502477 4.918471 5.834066 3.189325 33 H 4.072081 3.056247 4.260534 5.339601 3.060282 34 O 3.987173 2.815456 3.668365 4.872772 3.160046 35 H 4.641989 3.003179 3.761505 5.142472 3.686821 11 12 13 14 15 11 C 0.000000 12 C 2.305625 0.000000 13 C 1.486391 2.322249 0.000000 14 C 2.327724 1.486352 1.386397 0.000000 15 C 5.386748 4.633082 6.445747 6.087343 0.000000 16 C 2.599370 3.646252 1.380480 2.416878 7.801590 17 C 3.650269 2.603802 2.416114 1.380448 7.188634 18 C 3.808771 4.210308 2.368946 2.747324 8.691111 19 C 4.211223 3.811216 2.746662 2.369378 8.427408 20 H 2.890951 3.926373 4.327337 4.792310 3.894504 21 H 3.169611 3.235513 4.125561 4.167445 3.447350 22 H 3.861628 4.328234 5.169723 5.394610 2.856112 23 H 4.747745 3.548522 5.466067 4.896794 2.103202 24 H 5.506344 4.941129 6.483599 6.213146 2.117353 25 H 5.615629 4.918867 6.666995 6.325776 2.042569 26 H 2.908665 4.471271 2.152837 3.401937 8.277602 27 H 4.477025 2.916358 3.401345 2.152704 7.233295 28 H 4.725842 5.292190 3.356311 3.830539 9.744070 29 H 5.293245 4.729621 3.829891 3.356678 9.327193 30 H 4.558422 5.187310 5.399519 5.720415 6.025922 31 H 3.526849 3.703792 4.384833 4.463069 4.756618 32 O 3.601092 4.313347 4.478427 4.832863 5.540417 33 H 3.289776 4.437924 4.477905 5.032779 5.154076 34 O 3.238566 4.631993 4.630199 5.292431 4.833821 35 H 2.701745 4.503018 4.069271 4.934799 5.367789 16 17 18 19 20 16 C 0.000000 17 C 2.837407 0.000000 18 C 1.395649 2.429879 0.000000 19 C 2.429816 1.395754 1.394293 0.000000 20 H 5.405191 6.156464 6.640852 6.954833 0.000000 21 H 5.278552 5.344980 6.245451 6.273218 3.358303 22 H 6.321024 6.694559 7.460782 7.619268 2.557347 23 H 6.784270 5.826700 7.482606 7.075042 4.481136 24 H 7.737268 7.268682 8.610137 8.407159 4.641245 25 H 8.000089 7.412222 8.886725 8.632630 3.727542 26 H 1.083008 3.920399 2.167914 3.417020 5.484030 27 H 3.920451 1.083059 3.417031 2.167895 6.737640 28 H 2.147617 3.403020 1.083352 2.144199 7.533067 29 H 3.402934 2.147778 2.144181 1.083366 8.016635 30 H 6.202390 6.766978 7.172955 7.419533 3.339141 31 H 5.435983 5.566051 6.366174 6.421177 2.572520 32 O 5.341454 5.941448 6.354155 6.610746 2.654137 33 H 5.360587 6.288804 6.547914 6.941829 1.669115 34 O 5.525717 6.632618 6.815653 7.284698 1.018101 35 H 4.824485 6.263556 6.169448 6.775210 1.522271 21 22 23 24 25 21 H 0.000000 22 H 1.752196 0.000000 23 H 2.443201 3.053709 0.000000 24 H 2.575917 2.456064 1.770275 0.000000 25 H 4.788187 4.040981 3.717266 4.131257 0.000000 26 H 5.636747 6.500744 7.402928 8.166910 8.462149 27 H 5.746180 7.129911 5.788878 7.368938 7.459054 28 H 7.196285 8.392924 8.532201 9.611920 9.928592 29 H 7.238594 8.640000 7.896064 9.289984 9.525682 30 H 6.338886 5.804670 6.822125 7.463707 4.677099 31 H 5.026819 4.733619 5.314028 6.140395 3.634231 32 O 5.486702 5.103127 6.115870 6.805573 4.457225 33 H 4.842032 4.225280 5.805152 6.204976 4.374530 34 O 4.236265 3.390630 5.498405 5.600715 4.444253 35 H 4.083257 3.509738 5.707588 5.831691 5.217699 26 27 28 29 30 26 H 0.000000 27 H 5.003432 0.000000 28 H 2.495526 4.302818 0.000000 29 H 4.302814 2.495504 2.455640 0.000000 30 H 6.313665 7.265102 7.945204 8.334707 0.000000 31 H 5.761280 5.976765 7.273520 7.358376 1.606266 32 O 5.489922 6.487134 7.166897 7.564821 0.961046 33 H 5.365829 6.918491 7.355844 7.966780 1.840881 34 O 5.438058 7.301319 7.620113 8.349602 2.962456 35 H 4.622817 7.036470 6.914416 7.849880 3.509006 31 32 33 34 35 31 H 0.000000 32 O 1.023633 0.000000 33 H 1.764462 1.244077 0.000000 34 O 2.707854 2.398142 1.168282 0.000000 35 H 3.218433 2.822002 1.712452 0.976620 0.000000 Stoichiometry C13H14N2O6 Framework group C1[X(C13H14N2O6)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.521963 0.631407 1.886961 2 8 0 -1.067864 1.752904 -1.522080 3 8 0 -0.193206 -1.998790 0.952842 4 8 0 4.924176 -1.482043 -0.124281 5 7 0 -0.252763 -0.012751 -0.246846 6 7 0 3.251655 -0.195669 0.681835 7 6 0 1.164093 0.126997 -0.418236 8 6 0 1.787003 -0.534934 -1.637811 9 6 0 2.782790 -1.619391 -1.228730 10 6 0 1.903996 0.197916 0.765496 11 6 0 -1.239928 0.767077 -0.832486 12 6 0 -0.820257 -1.119846 0.424217 13 6 0 -2.544485 0.158490 -0.462202 14 6 0 -2.294128 -0.966986 0.307683 15 6 0 3.769895 -1.110405 -0.204960 16 6 0 -3.830159 0.560175 -0.764552 17 6 0 -3.318492 -1.744452 0.809541 18 6 0 -4.874938 -0.216494 -0.261503 19 6 0 -4.623566 -1.348952 0.512063 20 1 0 1.393252 1.944354 -0.637603 21 1 0 0.997050 -0.975445 -2.248813 22 1 0 2.297596 0.198518 -2.272914 23 1 0 2.248362 -2.452775 -0.758529 24 1 0 3.348522 -2.012388 -2.073664 25 1 0 3.838643 0.070137 1.460478 26 1 0 -4.018709 1.440483 -1.366560 27 1 0 -3.116762 -2.623775 1.408801 28 1 0 -5.899427 0.063515 -0.475208 29 1 0 -5.456737 -1.931229 0.886845 30 1 0 0.735072 3.477834 2.254646 31 1 0 0.736811 1.923459 1.849666 32 8 0 0.358342 2.849473 1.632676 33 1 0 0.767553 3.024047 0.470868 34 8 0 1.157440 2.934710 -0.626807 35 1 0 0.358770 2.915753 -1.188548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5484015 0.2089879 0.1832087 Standard basis: 6-311G(d,p) (5D, 7F) There are 462 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 462 basis functions, 784 primitive gaussians, 483 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1767.1294328368 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1767.1018279456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 462 RedAO= T NBF= 462 NBsUse= 462 1.00D-06 NBFU= 462 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00872 SCF Done: E(RwB97XD) = -1064.66864371 A.U. after 1 cycles Convg = 0.1859D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 462 NBasis= 462 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 462 NOA= 77 NOB= 77 NVA= 385 NVB= 385 **** Warning!!: The largest alpha MO coefficient is 0.19221567D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=5. 105 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+02 4.43D+00. AX will form 105 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 105 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 8.87D+00 3.37D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 105 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 2.15D-01 8.29D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 105 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.55D-03 7.40D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 105 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.13D-05 5.18D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 105 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 1.34D-07 3.42D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 104 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 8.29D-10 2.80D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 50 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 5.11D-12 1.97D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 3.10D-14 1.69D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.68D-16 1.66D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 790 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 231.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30048 -19.28406 -19.25833 -19.25343 -19.22279 Alpha occ. eigenvalues -- -19.21305 -14.49299 -14.46545 -10.42556 -10.41911 Alpha occ. eigenvalues -- -10.40042 -10.39016 -10.31958 -10.31885 -10.31646 Alpha occ. eigenvalues -- -10.31639 -10.31242 -10.31186 -10.29669 -10.29214 Alpha occ. eigenvalues -- -10.29158 -1.19799 -1.18746 -1.17561 -1.16181 Alpha occ. eigenvalues -- -1.15089 -1.13229 -1.07649 -1.02785 -0.99339 Alpha occ. eigenvalues -- -0.92004 -0.88707 -0.88088 -0.83262 -0.77570 Alpha occ. eigenvalues -- -0.76196 -0.74957 -0.71821 -0.71410 -0.68532 Alpha occ. eigenvalues -- -0.67801 -0.65552 -0.65311 -0.63923 -0.61772 Alpha occ. eigenvalues -- -0.60714 -0.59278 -0.58015 -0.57256 -0.56053 Alpha occ. eigenvalues -- -0.55703 -0.55485 -0.54773 -0.54358 -0.53542 Alpha occ. eigenvalues -- -0.53221 -0.51808 -0.50743 -0.50434 -0.49733 Alpha occ. eigenvalues -- -0.48330 -0.47677 -0.47199 -0.46874 -0.46275 Alpha occ. eigenvalues -- -0.45847 -0.44287 -0.43528 -0.39229 -0.38271 Alpha occ. eigenvalues -- -0.37304 -0.37071 -0.36177 -0.35863 -0.35308 Alpha occ. eigenvalues -- -0.34612 -0.28493 Alpha virt. eigenvalues -- -0.02513 0.02058 0.05835 0.09670 0.11802 Alpha virt. eigenvalues -- 0.12212 0.13203 0.14078 0.14477 0.15776 Alpha virt. eigenvalues -- 0.16283 0.16876 0.17707 0.18682 0.19443 Alpha virt. eigenvalues -- 0.19965 0.21231 0.23407 0.23978 0.24483 Alpha virt. eigenvalues -- 0.25963 0.27407 0.28493 0.29174 0.29698 Alpha virt. eigenvalues -- 0.30128 0.30390 0.30894 0.31971 0.33027 Alpha virt. eigenvalues -- 0.34105 0.34403 0.35225 0.37245 0.38332 Alpha virt. eigenvalues -- 0.38406 0.39584 0.40281 0.41208 0.42442 Alpha virt. eigenvalues -- 0.43095 0.43849 0.44379 0.45000 0.45973 Alpha virt. eigenvalues -- 0.46454 0.47233 0.48009 0.48404 0.48769 Alpha virt. eigenvalues -- 0.49554 0.49637 0.49912 0.50520 0.51139 Alpha virt. eigenvalues -- 0.51680 0.52940 0.53608 0.55026 0.55445 Alpha virt. eigenvalues -- 0.56054 0.57042 0.57504 0.58347 0.59031 Alpha virt. eigenvalues -- 0.60918 0.61332 0.61988 0.62611 0.63778 Alpha virt. eigenvalues -- 0.64846 0.65939 0.66372 0.66818 0.67020 Alpha virt. eigenvalues -- 0.67474 0.68143 0.69937 0.70004 0.70019 Alpha virt. eigenvalues -- 0.70656 0.71304 0.71651 0.72702 0.73825 Alpha virt. eigenvalues -- 0.74144 0.75045 0.76194 0.76444 0.78175 Alpha virt. eigenvalues -- 0.79192 0.79808 0.81188 0.81903 0.83092 Alpha virt. eigenvalues -- 0.84606 0.85248 0.85839 0.86637 0.87136 Alpha virt. eigenvalues -- 0.89081 0.90567 0.90730 0.92467 0.93539 Alpha virt. eigenvalues -- 0.94013 0.95427 0.96740 0.97499 0.98486 Alpha virt. eigenvalues -- 0.99438 1.00220 1.01567 1.02207 1.02930 Alpha virt. eigenvalues -- 1.05165 1.05571 1.06270 1.07149 1.07593 Alpha virt. eigenvalues -- 1.08945 1.09321 1.10358 1.12012 1.12784 Alpha virt. eigenvalues -- 1.13785 1.14190 1.14934 1.15261 1.16549 Alpha virt. eigenvalues -- 1.17162 1.18537 1.21111 1.22273 1.23353 Alpha virt. eigenvalues -- 1.24706 1.25609 1.27763 1.30734 1.30824 Alpha virt. eigenvalues -- 1.31809 1.32539 1.34012 1.34370 1.36682 Alpha virt. eigenvalues -- 1.37519 1.38457 1.40221 1.42259 1.44040 Alpha virt. eigenvalues -- 1.44737 1.47231 1.50335 1.50718 1.51746 Alpha virt. eigenvalues -- 1.52437 1.53779 1.54299 1.55926 1.57273 Alpha virt. eigenvalues -- 1.57928 1.58978 1.60196 1.61970 1.62148 Alpha virt. eigenvalues -- 1.62251 1.62509 1.63704 1.64072 1.65612 Alpha virt. eigenvalues -- 1.66476 1.68676 1.69541 1.70744 1.71186 Alpha virt. eigenvalues -- 1.74111 1.74507 1.74887 1.75501 1.77133 Alpha virt. eigenvalues -- 1.78136 1.78738 1.79591 1.80379 1.80993 Alpha virt. eigenvalues -- 1.81180 1.81570 1.82103 1.83161 1.84349 Alpha virt. eigenvalues -- 1.84880 1.86248 1.87284 1.88787 1.89006 Alpha virt. eigenvalues -- 1.90604 1.91278 1.92004 1.92727 1.93939 Alpha virt. eigenvalues -- 1.97266 1.97937 1.98153 1.98569 1.99002 Alpha virt. eigenvalues -- 2.00375 2.01144 2.01909 2.04423 2.06077 Alpha virt. eigenvalues -- 2.08409 2.08577 2.10571 2.12355 2.14365 Alpha virt. eigenvalues -- 2.14895 2.16276 2.17489 2.19875 2.20128 Alpha virt. eigenvalues -- 2.23386 2.24550 2.26864 2.28227 2.28830 Alpha virt. eigenvalues -- 2.30927 2.32661 2.37115 2.37511 2.38353 Alpha virt. eigenvalues -- 2.40089 2.41472 2.42275 2.43142 2.43983 Alpha virt. eigenvalues -- 2.45837 2.46734 2.48297 2.51326 2.53610 Alpha virt. eigenvalues -- 2.57009 2.57527 2.60147 2.60703 2.61745 Alpha virt. eigenvalues -- 2.62251 2.63910 2.67202 2.67955 2.68225 Alpha virt. eigenvalues -- 2.69365 2.69789 2.71314 2.72487 2.73448 Alpha virt. eigenvalues -- 2.73584 2.74903 2.75779 2.76222 2.78002 Alpha virt. eigenvalues -- 2.79813 2.81535 2.81983 2.83141 2.84676 Alpha virt. eigenvalues -- 2.85393 2.87319 2.88264 2.89820 2.90591 Alpha virt. eigenvalues -- 2.91782 2.92912 2.93368 2.95449 2.96113 Alpha virt. eigenvalues -- 2.97535 2.98040 2.98896 3.00983 3.01391 Alpha virt. eigenvalues -- 3.02613 3.03243 3.05545 3.06442 3.08138 Alpha virt. eigenvalues -- 3.10615 3.13161 3.16515 3.20325 3.21583 Alpha virt. eigenvalues -- 3.26088 3.27281 3.27553 3.28341 3.30074 Alpha virt. eigenvalues -- 3.31602 3.33866 3.35495 3.38454 3.39541 Alpha virt. eigenvalues -- 3.41454 3.42180 3.42479 3.43311 3.44590 Alpha virt. eigenvalues -- 3.44919 3.45193 3.46057 3.48448 3.51785 Alpha virt. eigenvalues -- 3.54115 3.54582 3.58480 3.59349 3.60102 Alpha virt. eigenvalues -- 3.64321 3.67551 3.70114 3.72729 3.73886 Alpha virt. eigenvalues -- 3.75689 3.82659 3.84909 3.86632 3.88390 Alpha virt. eigenvalues -- 3.90389 3.90942 3.93480 3.94559 3.95796 Alpha virt. eigenvalues -- 4.00686 4.01350 4.09457 4.09920 4.10811 Alpha virt. eigenvalues -- 4.15639 4.26450 4.27728 4.32606 4.34886 Alpha virt. eigenvalues -- 4.43106 4.89188 4.92147 4.95264 4.98475 Alpha virt. eigenvalues -- 5.02038 5.03586 5.03982 5.07612 5.11662 Alpha virt. eigenvalues -- 5.14197 5.15499 5.18724 5.21248 5.26351 Alpha virt. eigenvalues -- 5.29791 5.42296 5.63422 5.71273 5.75879 Alpha virt. eigenvalues -- 5.80032 5.82377 5.86641 5.92150 23.60069 Alpha virt. eigenvalues -- 23.80178 23.92785 23.94553 23.99653 24.00674 Alpha virt. eigenvalues -- 24.04092 24.04141 24.05062 24.15297 24.21283 Alpha virt. eigenvalues -- 24.22342 24.31599 35.66716 35.73061 49.95542 Alpha virt. eigenvalues -- 50.00694 50.12056 50.12683 50.14520 50.17321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.109412 0.000018 -0.002518 -0.000018 0.002052 -0.084284 2 O 0.000018 7.904005 -0.000020 0.000000 -0.100431 0.000000 3 O -0.002518 -0.000020 7.779269 0.000000 -0.099220 -0.000805 4 O -0.000018 0.000000 0.000000 7.857165 0.000000 -0.106651 5 N 0.002052 -0.100431 -0.099220 0.000000 7.025792 0.003460 6 N -0.084284 0.000000 -0.000805 -0.106651 0.003460 6.831734 7 C -0.135085 0.014063 0.010145 0.000048 0.200491 -0.126606 8 C 0.005586 0.000626 -0.001031 0.002919 -0.046958 0.024456 9 C -0.001249 0.000037 -0.000642 -0.086738 0.004937 -0.107075 10 C 0.562432 -0.000718 0.006077 -0.000327 -0.036450 0.328259 11 C 0.000400 0.665400 -0.000889 0.000000 0.350780 -0.000032 12 C 0.012796 -0.000514 0.735116 0.000001 0.313965 0.000296 13 C -0.000228 -0.113219 0.006132 0.000000 -0.090739 0.000002 14 C -0.000410 0.004761 -0.113327 0.000000 -0.087793 -0.000044 15 C 0.000345 -0.000003 -0.000163 0.720575 0.000096 0.314407 16 C -0.000001 0.016291 -0.000030 0.000000 0.008172 0.000000 17 C 0.000010 -0.000042 0.014179 0.000000 0.009286 0.000000 18 C 0.000000 0.000558 -0.000003 0.000000 -0.000040 0.000000 19 C 0.000000 -0.000003 0.000473 0.000000 -0.000031 0.000000 20 H -0.001308 0.005320 0.000045 -0.000009 -0.002520 0.001814 21 H -0.000118 0.000207 -0.000348 -0.000209 -0.000254 -0.000346 22 H 0.000027 -0.000001 -0.000006 0.000224 0.002558 0.000972 23 H -0.000088 -0.000003 0.007520 0.000872 -0.000945 -0.001743 24 H 0.000004 0.000001 0.000031 0.007769 -0.000258 0.007075 25 H 0.008626 -0.000001 -0.000015 0.006914 -0.000133 0.341326 26 H 0.000000 0.005652 0.000002 0.000000 0.000566 0.000000 27 H 0.000000 0.000003 0.005264 0.000000 0.000584 0.000000 28 H 0.000000 -0.000003 0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 30 H 0.001784 0.000010 0.000002 0.000000 0.000003 -0.000092 31 H 0.103949 -0.000288 -0.000223 0.000003 0.003098 0.002734 32 O -0.046630 -0.000319 0.000001 0.000000 -0.000648 -0.000267 33 H 0.002923 0.001703 0.000007 0.000000 -0.000511 -0.000028 34 O 0.001014 -0.021099 0.000000 0.000000 -0.002470 0.000102 35 H -0.000209 0.035662 -0.000002 0.000000 -0.001290 -0.000066 7 8 9 10 11 12 1 O -0.135085 0.005586 -0.001249 0.562432 0.000400 0.012796 2 O 0.014063 0.000626 0.000037 -0.000718 0.665400 -0.000514 3 O 0.010145 -0.001031 -0.000642 0.006077 -0.000889 0.735116 4 O 0.000048 0.002919 -0.086738 -0.000327 0.000000 0.000001 5 N 0.200491 -0.046958 0.004937 -0.036450 0.350780 0.313965 6 N -0.126606 0.024456 -0.107075 0.328259 -0.000032 0.000296 7 C 6.142226 0.218225 -0.045084 0.338507 -0.069885 -0.107978 8 C 0.218225 5.014944 0.284805 -0.057436 -0.001418 0.007701 9 C -0.045084 0.284805 5.276918 -0.015897 0.000207 -0.000356 10 C 0.338507 -0.057436 -0.015897 4.496292 0.005070 -0.013389 11 C -0.069885 -0.001418 0.000207 0.005070 4.435160 -0.077018 12 C -0.107978 0.007701 -0.000356 -0.013389 -0.077018 4.491717 13 C 0.014347 -0.000434 0.000074 -0.001823 0.285672 -0.083059 14 C 0.011657 -0.000918 -0.000070 -0.000646 -0.096801 0.260308 15 C -0.018772 -0.058998 0.304355 -0.045835 -0.000077 0.000481 16 C -0.000399 0.000008 0.000000 0.000014 -0.044778 0.007073 17 C -0.000216 0.000024 -0.000002 0.000002 0.007897 -0.048384 18 C 0.000006 0.000000 0.000000 0.000000 0.008951 -0.000876 19 C 0.000005 0.000000 0.000000 0.000000 -0.000874 0.008573 20 H 0.055582 -0.002070 0.000009 -0.001419 -0.001348 0.000530 21 H -0.034495 0.407325 -0.024147 0.003681 0.001007 0.000677 22 H -0.045631 0.416248 -0.049401 0.003162 0.000334 -0.000423 23 H -0.000447 -0.030770 0.379030 0.003948 -0.000072 0.000760 24 H 0.007013 -0.025635 0.386371 0.000490 0.000012 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0.000473 0.000045 -0.000348 -0.000006 0.007520 0.000031 4 O 0.000000 -0.000009 -0.000209 0.000224 0.000872 0.007769 5 N -0.000031 -0.002520 -0.000254 0.002558 -0.000945 -0.000258 6 N 0.000000 0.001814 -0.000346 0.000972 -0.001743 0.007075 7 C 0.000005 0.055582 -0.034495 -0.045631 -0.000447 0.007013 8 C 0.000000 -0.002070 0.407325 0.416248 -0.030770 -0.025635 9 C 0.000000 0.000009 -0.024147 -0.049401 0.379030 0.386371 10 C 0.000000 -0.001419 0.003681 0.003162 0.003948 0.000490 11 C -0.000874 -0.001348 0.001007 0.000334 -0.000072 0.000012 12 C 0.008573 0.000530 0.000677 -0.000423 0.000760 -0.000117 13 C -0.051422 0.000336 -0.000329 -0.000069 -0.000056 -0.000001 14 C -0.052238 0.000121 -0.000321 0.000066 0.000544 0.000002 15 C 0.000000 0.000069 0.005617 -0.001467 -0.023175 -0.032638 16 C -0.055456 -0.000060 0.000001 0.000000 0.000000 0.000000 17 C 0.478392 0.000001 0.000027 0.000000 -0.000011 0.000000 18 C 0.489407 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.928516 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.358998 0.000021 -0.000339 0.000036 -0.000033 21 H 0.000000 0.000021 0.526537 -0.023056 -0.008078 -0.003898 22 H 0.000000 -0.000339 -0.023056 0.551050 0.007038 -0.003770 23 H 0.000000 0.000036 -0.008078 0.007038 0.515135 -0.013149 24 H 0.000000 -0.000033 -0.003898 -0.003770 -0.013149 0.519937 25 H 0.000000 -0.000252 0.000113 0.000019 -0.000530 -0.000321 26 H 0.006460 -0.000010 0.000000 0.000000 0.000000 0.000000 27 H -0.034688 0.000000 0.000001 0.000000 -0.000003 0.000000 28 H -0.038977 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.425641 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000198 0.000000 0.000001 0.000000 0.000000 31 H 0.000001 -0.000558 -0.000006 0.000009 0.000004 0.000000 32 O 0.000000 0.008194 0.000001 0.000003 0.000000 0.000000 33 H 0.000000 -0.019240 -0.000008 -0.000100 -0.000001 0.000000 34 O 0.000000 0.287817 -0.000114 0.001676 0.000003 0.000006 35 H 0.000000 -0.023570 0.000086 -0.000136 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0.000000 17 C 0.000000 -0.001061 0.436329 0.006175 -0.038034 0.000000 18 C 0.000000 -0.034727 0.006486 0.425469 -0.038978 0.000000 19 C 0.000000 0.006460 -0.034688 -0.038977 0.425641 0.000000 20 H -0.000252 -0.000010 0.000000 0.000000 0.000000 -0.000198 21 H 0.000113 0.000000 0.000001 0.000000 0.000000 0.000000 22 H 0.000019 0.000000 0.000000 0.000000 0.000000 0.000001 23 H -0.000530 0.000000 -0.000003 0.000000 0.000000 0.000000 24 H -0.000321 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.413619 0.000000 0.000000 0.000000 0.000000 0.000018 26 H 0.000000 0.505984 0.000029 -0.005591 -0.000128 0.000000 27 H 0.000000 0.000029 0.506390 -0.000127 -0.005618 0.000000 28 H 0.000000 -0.005591 -0.000127 0.503062 -0.006369 0.000000 29 H 0.000000 -0.000128 -0.005618 -0.006369 0.503027 0.000000 30 H 0.000018 0.000000 0.000000 0.000000 0.000000 0.360938 31 H -0.000071 0.000001 0.000000 0.000000 0.000000 -0.014916 32 O 0.000060 -0.000001 0.000000 0.000000 0.000000 0.327199 33 H -0.000073 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0.000023 17 C 0.000000 0.000000 0.000000 0.000000 0.000003 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000001 0.000000 0.000000 0.000000 0.000000 20 H -0.000558 0.008194 -0.019240 0.287817 -0.023570 21 H -0.000006 0.000001 -0.000008 -0.000114 0.000086 22 H 0.000009 0.000003 -0.000100 0.001676 -0.000136 23 H 0.000004 0.000000 -0.000001 0.000003 -0.000003 24 H 0.000000 0.000000 0.000000 0.000006 -0.000004 25 H -0.000071 0.000060 -0.000073 0.000051 -0.000001 26 H 0.000001 -0.000001 -0.000003 0.000004 -0.000015 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.014916 0.327199 -0.007838 0.002867 -0.000220 31 H 0.333778 0.269550 -0.017375 0.007093 -0.000201 32 O 0.269550 7.865481 0.170789 -0.078557 0.003071 33 H -0.017375 0.170789 0.294649 0.211196 -0.010907 34 O 0.007093 -0.078557 0.211196 7.732850 0.320820 35 H -0.000201 0.003071 -0.010907 0.320820 0.356864 Mulliken atomic charges: 1 1 O -0.539231 2 O -0.417653 3 O -0.345019 4 O -0.402538 5 N -0.455147 6 N -0.428597 7 C -0.396608 8 C -0.155375 9 C -0.316563 10 C 0.472908 11 C 0.529602 12 C 0.497971 13 C -0.155222 14 C -0.138091 15 C 0.376862 16 C -0.046302 17 C -0.046817 18 C -0.104004 19 C -0.103779 20 H 0.334042 21 H 0.150425 22 H 0.141017 23 H 0.164185 24 H 0.151115 25 H 0.258821 26 H 0.135603 27 H 0.135424 28 H 0.147316 29 H 0.147370 30 H 0.330064 31 H 0.338490 32 O -0.524464 33 H 0.366686 34 O -0.414623 35 H 0.312132 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.539231 2 O -0.417653 3 O -0.345019 4 O -0.402538 5 N -0.455147 6 N -0.169776 7 C -0.396608 8 C 0.136067 9 C -0.001263 10 C 0.472908 11 C 0.529602 12 C 0.497971 13 C -0.155222 14 C -0.138091 15 C 0.376862 16 C 0.089301 17 C 0.088607 18 C 0.043312 19 C 0.043590 32 O 0.144091 34 O 0.598237 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -1.396310 2 O -1.232738 3 O -1.040926 4 O -1.138965 5 N -1.107385 6 N -1.184777 7 C -0.490048 8 C 0.199005 9 C -0.061007 10 C 1.746957 11 C 1.728676 12 C 1.566065 13 C -0.267553 14 C -0.264568 15 C 1.499574 16 C -0.011631 17 C -0.020481 18 C -0.031961 19 C -0.031571 20 H 0.681803 21 H -0.010359 22 H -0.063745 23 H 0.025462 24 H -0.000413 25 H 0.247930 26 H 0.083466 27 H 0.082168 28 H 0.057955 29 H 0.057580 30 H 0.380261 31 H 0.756351 32 O -1.026935 33 H 0.834512 34 O -1.133171 35 H 0.566779 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -1.396310 2 O -1.232738 3 O -1.040926 4 O -1.138965 5 N -1.107385 6 N -0.936847 7 C -0.490048 8 C 0.124901 9 C -0.035958 10 C 1.746957 11 C 1.728676 12 C 1.566065 13 C -0.267553 14 C -0.264568 15 C 1.499574 16 C 0.071835 17 C 0.061687 18 C 0.025994 19 C 0.026009 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 O 0.109677 33 H 0.000000 34 O 0.949923 35 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 6106.4125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9802 Y= 5.1821 Z= -0.6797 Tot= 9.5394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.4826 YY= -110.8094 ZZ= -118.9167 XY= 18.6778 XZ= -0.0405 YZ= 10.1195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7464 YY= 6.9269 ZZ= -1.1805 XY= 18.6778 XZ= -0.0405 YZ= 10.1195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -277.9303 YYY= 86.2266 ZZZ= 13.8791 XYY= -5.6054 XXY= 50.2860 XXZ= 17.8747 XZZ= 25.4952 YZZ= 25.9639 YYZ= 36.4520 XYZ= 27.5722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5663.7745 YYYY= -1378.7811 ZZZZ= -803.1603 XXXY= 426.0299 XXXZ= 96.8065 YYYX= 86.5842 YYYZ= 133.9712 ZZZX= 7.4970 ZZZY= 72.7807 XXYY= -1214.7801 XXZZ= -1013.5793 YYZZ= -308.5228 XXYZ= -52.1905 YYXZ= 21.1411 ZZXY= 23.9718 N-N= 1.767101827946D+03 E-N=-6.027817225724D+03 KE= 1.061210512502D+03 Exact polarizability: 292.636 -14.103 217.468 4.303 -33.901 184.600 Approx polarizability: 225.698 -13.792 195.431 5.210 -34.918 171.607 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Full mass-weighted force constant matrix: Low frequencies --- -633.5907 -7.2975 0.0002 0.0009 0.0011 1.5086 Low frequencies --- 6.2047 28.8903 32.5395 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -633.5906 28.8001 32.5148 Red. masses -- 1.3327 5.9234 7.7827 Frc consts -- 0.3152 0.0029 0.0048 IR Inten -- 1052.7492 3.0312 0.1920 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.06 0.00 0.04 -0.05 0.00 -0.09 -0.11 0.02 2 8 -0.01 -0.01 -0.01 0.06 -0.08 -0.15 0.06 -0.07 -0.01 3 8 0.00 0.00 0.00 0.01 0.08 0.11 -0.13 -0.12 -0.02 4 8 0.00 0.00 0.00 0.03 -0.01 -0.06 0.19 0.37 -0.08 5 7 0.00 0.00 0.00 0.03 0.01 -0.01 -0.03 -0.11 -0.01 6 7 -0.01 0.00 0.00 0.03 -0.03 -0.02 0.00 0.05 0.03 7 6 0.00 -0.08 0.03 0.03 0.01 -0.01 -0.02 -0.15 0.02 8 6 0.00 0.00 0.00 0.03 0.03 -0.03 0.00 -0.11 0.01 9 6 0.00 0.00 0.00 0.02 0.02 -0.05 0.17 0.04 0.00 10 6 -0.01 0.01 -0.04 0.04 -0.02 -0.01 -0.04 -0.08 0.02 11 6 0.00 0.00 0.00 0.04 -0.03 -0.08 0.01 -0.06 -0.01 12 6 0.00 0.00 0.00 0.02 0.06 0.06 -0.08 -0.09 -0.01 13 6 0.00 0.00 0.00 0.04 0.01 -0.04 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.07 0.05 -0.08 -0.01 0.00 15 6 0.00 0.00 0.01 0.03 -0.01 -0.04 0.13 0.18 -0.02 16 6 0.00 0.00 0.00 0.04 0.01 -0.07 0.00 0.09 0.02 17 6 0.00 0.00 0.00 0.01 0.12 0.11 -0.12 0.06 0.02 18 6 0.00 0.00 0.00 0.03 0.06 -0.01 -0.04 0.15 0.04 19 6 0.00 0.00 0.00 0.02 0.12 0.08 -0.10 0.14 0.04 20 1 0.14 0.26 -0.07 -0.03 0.00 0.07 0.05 -0.13 0.01 21 1 0.01 0.00 -0.01 0.03 0.05 -0.04 0.03 -0.25 0.08 22 1 -0.01 0.02 0.02 0.03 0.05 -0.01 -0.14 -0.07 -0.05 23 1 0.00 0.00 -0.01 0.02 0.01 -0.07 0.30 -0.03 0.02 24 1 0.01 0.00 0.00 0.02 0.03 -0.06 0.20 0.11 -0.01 25 1 0.00 0.03 -0.01 0.04 -0.05 -0.02 -0.02 0.14 0.01 26 1 0.00 0.00 0.00 0.05 -0.04 -0.14 0.05 0.10 0.02 27 1 0.00 0.00 0.00 0.00 0.17 0.18 -0.16 0.05 0.02 28 1 0.00 0.00 0.00 0.03 0.06 -0.03 -0.03 0.22 0.06 29 1 0.00 0.00 0.00 0.01 0.16 0.13 -0.13 0.19 0.05 30 1 0.04 0.03 -0.12 -0.55 -0.21 0.10 0.10 -0.04 -0.03 31 1 0.17 -0.20 -0.08 -0.19 -0.19 0.01 -0.01 -0.04 0.01 32 8 0.05 -0.06 -0.05 -0.34 -0.25 0.01 0.05 -0.02 -0.02 33 1 -0.31 -0.09 0.83 -0.21 -0.11 0.06 0.08 -0.08 -0.04 34 8 0.00 0.06 0.01 -0.08 0.00 0.11 0.07 -0.13 -0.02 35 1 0.05 0.02 0.00 -0.01 0.01 0.01 0.07 -0.13 -0.02 4 5 6 A A A Frequencies -- 38.8902 64.0328 93.7231 Red. masses -- 6.7665 5.5112 5.1254 Frc consts -- 0.0060 0.0133 0.0265 IR Inten -- 0.8011 5.4854 3.8524 Atom AN X Y Z X Y Z X Y Z 1 8 0.12 0.01 0.05 0.11 0.09 0.01 -0.10 -0.14 0.08 2 8 0.03 -0.05 -0.02 0.01 0.10 0.18 -0.02 0.03 0.04 3 8 -0.06 0.11 0.25 -0.02 -0.02 0.01 0.01 0.06 0.08 4 8 0.02 0.06 -0.21 0.03 0.04 -0.10 -0.03 0.01 0.00 5 7 -0.02 0.03 0.12 0.00 0.04 0.10 -0.01 0.02 0.02 6 7 0.04 -0.01 -0.06 0.05 0.02 -0.03 -0.07 -0.12 0.12 7 6 -0.02 -0.01 0.07 0.00 -0.02 0.05 -0.01 0.05 0.04 8 6 -0.11 -0.01 0.03 -0.08 -0.11 0.06 0.02 0.20 -0.02 9 6 -0.07 0.00 -0.03 -0.05 -0.08 0.08 0.04 0.17 -0.14 10 6 0.04 -0.01 0.03 0.05 0.03 0.02 -0.05 -0.07 0.08 11 6 0.00 -0.02 0.02 0.01 0.07 0.14 -0.02 0.03 0.03 12 6 -0.05 0.06 0.16 -0.01 0.00 0.04 0.00 0.04 0.05 13 6 -0.01 -0.03 -0.04 0.00 0.06 0.09 -0.01 0.01 0.02 14 6 -0.04 0.03 0.05 -0.01 0.00 0.00 0.00 0.03 0.05 15 6 0.00 0.02 -0.11 0.01 0.00 -0.03 -0.03 0.02 -0.01 16 6 0.00 -0.10 -0.19 0.01 0.06 0.07 -0.02 -0.04 -0.02 17 6 -0.06 0.03 0.01 -0.02 -0.07 -0.12 0.02 0.01 0.05 18 6 -0.02 -0.11 -0.24 0.00 0.00 -0.05 -0.01 -0.07 -0.02 19 6 -0.05 -0.04 -0.14 -0.01 -0.07 -0.15 0.01 -0.04 0.01 20 1 -0.01 -0.02 0.06 0.11 -0.03 -0.04 0.06 -0.08 -0.07 21 1 -0.15 -0.03 0.09 -0.12 -0.16 0.15 0.04 0.26 -0.09 22 1 -0.16 -0.01 -0.01 -0.12 -0.16 -0.03 0.02 0.28 0.07 23 1 -0.03 0.00 0.01 -0.03 -0.04 0.17 0.04 0.08 -0.30 24 1 -0.12 0.00 -0.07 -0.11 -0.14 0.07 0.09 0.32 -0.17 25 1 0.10 0.01 -0.11 0.10 0.08 -0.08 -0.10 -0.22 0.17 26 1 0.03 -0.15 -0.27 0.02 0.11 0.13 -0.04 -0.07 -0.04 27 1 -0.08 0.07 0.09 -0.03 -0.12 -0.19 0.03 0.03 0.07 28 1 -0.01 -0.16 -0.36 0.01 0.00 -0.08 -0.01 -0.11 -0.06 29 1 -0.06 -0.05 -0.18 -0.02 -0.13 -0.25 0.02 -0.06 0.00 30 1 0.26 0.04 0.08 -0.45 -0.02 -0.12 -0.03 -0.08 -0.16 31 1 0.15 0.04 0.10 -0.09 -0.03 -0.10 0.00 -0.10 -0.11 32 8 0.17 0.05 0.13 -0.21 -0.10 -0.19 0.05 -0.09 -0.20 33 1 0.07 0.01 0.08 -0.01 -0.05 -0.13 0.11 -0.06 -0.13 34 8 -0.01 -0.02 0.06 0.13 -0.02 -0.07 0.16 -0.04 -0.15 35 1 -0.03 -0.03 0.09 0.15 -0.03 -0.10 0.17 0.01 -0.16 7 8 9 A A A Frequencies -- 123.6132 133.6762 139.7386 Red. masses -- 5.7852 7.2201 5.6634 Frc consts -- 0.0521 0.0760 0.0652 IR Inten -- 19.0414 6.7933 4.3138 Atom AN X Y Z X Y Z X Y Z 1 8 -0.14 -0.07 -0.02 -0.08 -0.05 -0.16 -0.06 -0.05 -0.04 2 8 -0.05 0.11 -0.01 -0.07 0.19 0.23 -0.02 -0.03 -0.10 3 8 0.08 0.10 -0.07 -0.02 0.10 0.13 0.02 0.20 0.26 4 8 0.05 0.19 -0.15 0.03 -0.07 0.20 0.04 0.02 0.02 5 7 0.01 0.08 -0.08 -0.01 -0.06 -0.14 0.01 0.00 -0.06 6 7 -0.10 -0.16 0.12 0.02 0.12 -0.13 -0.03 -0.08 0.03 7 6 0.02 0.04 -0.06 -0.01 -0.10 -0.15 0.02 -0.02 -0.06 8 6 -0.01 -0.15 0.02 0.03 -0.13 -0.12 0.03 -0.05 -0.04 9 6 -0.10 -0.18 0.16 0.17 -0.01 -0.08 0.06 -0.02 -0.02 10 6 -0.06 -0.07 0.01 -0.03 -0.01 -0.16 -0.02 -0.05 -0.03 11 6 -0.01 0.08 -0.05 -0.03 0.06 0.05 0.00 0.01 -0.02 12 6 0.05 0.09 -0.05 -0.02 0.04 0.03 0.01 0.07 0.05 13 6 0.00 0.03 -0.04 -0.03 0.03 0.03 0.00 0.07 0.08 14 6 0.05 0.07 0.00 -0.02 0.07 0.08 0.01 -0.01 -0.05 15 6 -0.04 -0.04 0.03 0.07 0.02 0.01 0.03 -0.02 0.01 16 6 -0.02 -0.06 -0.05 -0.03 -0.06 -0.06 0.00 0.15 0.20 17 6 0.10 0.04 0.06 0.00 0.06 0.10 0.03 -0.12 -0.20 18 6 0.02 -0.09 0.00 -0.02 -0.10 -0.10 0.01 0.07 0.10 19 6 0.08 -0.04 0.07 -0.01 -0.03 0.00 0.02 -0.10 -0.15 20 1 0.02 0.00 0.00 0.07 -0.03 0.02 -0.04 0.01 -0.04 21 1 -0.04 -0.17 0.07 0.06 -0.27 -0.06 0.04 -0.09 -0.02 22 1 0.04 -0.26 -0.07 -0.07 -0.13 -0.19 0.01 -0.06 -0.06 23 1 -0.16 -0.04 0.33 0.26 -0.10 -0.14 0.08 -0.05 -0.05 24 1 -0.16 -0.36 0.20 0.25 0.09 -0.07 0.09 0.01 -0.02 25 1 -0.08 -0.07 0.07 -0.07 0.10 -0.06 -0.05 -0.08 0.05 26 1 -0.08 -0.10 -0.09 -0.05 -0.10 -0.13 -0.01 0.25 0.35 27 1 0.16 0.08 0.10 0.01 0.11 0.16 0.04 -0.22 -0.35 28 1 0.01 -0.16 -0.01 -0.02 -0.18 -0.20 0.00 0.12 0.19 29 1 0.11 -0.05 0.11 0.00 -0.05 -0.01 0.03 -0.19 -0.28 30 1 0.06 -0.07 0.05 -0.01 -0.07 0.10 0.12 -0.03 0.00 31 1 -0.04 -0.06 -0.01 -0.07 -0.04 -0.01 0.00 -0.03 -0.01 32 8 0.02 -0.02 0.03 -0.03 -0.02 0.05 0.03 -0.01 0.03 33 1 0.03 -0.01 0.08 0.07 -0.03 0.05 -0.07 -0.02 -0.01 34 8 0.05 0.02 0.05 0.09 -0.04 0.08 -0.14 -0.01 -0.03 35 1 0.07 0.10 0.04 0.07 0.00 0.11 -0.16 -0.09 0.00 10 11 12 A A A Frequencies -- 150.4545 171.7166 178.4764 Red. masses -- 5.4003 6.5267 5.1164 Frc consts -- 0.0720 0.1134 0.0960 IR Inten -- 12.9360 1.0038 3.4385 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.10 -0.05 0.01 -0.23 0.08 -0.01 -0.08 0.03 2 8 0.09 -0.09 -0.10 -0.03 -0.03 -0.14 -0.02 0.09 0.19 3 8 -0.01 0.04 0.09 0.00 0.04 -0.08 0.00 0.06 0.20 4 8 -0.07 0.02 -0.01 -0.03 -0.02 0.10 -0.01 0.02 -0.05 5 7 -0.02 -0.05 -0.03 -0.02 0.08 0.02 0.01 -0.09 -0.07 6 7 -0.04 0.08 -0.05 0.09 0.31 -0.16 0.03 0.09 -0.05 7 6 -0.04 0.02 -0.03 -0.02 0.07 0.01 0.01 0.03 0.00 8 6 -0.02 0.04 -0.03 -0.02 0.00 0.04 0.09 0.08 0.01 9 6 -0.07 0.01 0.00 -0.08 -0.01 0.15 -0.10 -0.05 0.10 10 6 -0.04 0.05 -0.03 0.02 0.03 -0.01 0.00 0.01 0.01 11 6 0.00 -0.04 -0.07 -0.04 0.05 -0.03 0.01 -0.06 -0.02 12 6 -0.01 -0.02 -0.01 -0.01 0.07 -0.01 0.01 -0.07 -0.03 13 6 -0.02 -0.02 -0.04 -0.04 0.07 0.04 0.02 -0.14 -0.17 14 6 0.00 -0.05 -0.07 -0.01 0.07 0.03 0.00 -0.14 -0.17 15 6 -0.07 0.03 -0.02 0.00 0.08 0.03 -0.02 0.00 0.00 16 6 -0.04 -0.01 0.06 -0.05 0.02 0.04 0.03 -0.03 -0.07 17 6 0.02 -0.07 -0.06 0.02 0.01 -0.01 -0.03 -0.04 -0.06 18 6 -0.02 -0.01 0.10 -0.03 -0.04 0.01 0.01 0.10 0.06 19 6 0.01 -0.06 0.03 0.01 -0.06 -0.02 -0.02 0.10 0.08 20 1 -0.05 -0.22 0.14 -0.05 -0.11 -0.09 0.04 0.12 -0.05 21 1 -0.01 0.09 -0.07 -0.02 0.00 0.06 0.13 0.24 -0.15 22 1 0.03 0.05 0.02 0.03 -0.05 0.02 0.28 0.08 0.16 23 1 -0.11 0.05 0.02 -0.12 0.10 0.31 -0.23 0.10 0.21 24 1 -0.08 -0.04 0.02 -0.15 -0.19 0.18 -0.16 -0.25 0.14 25 1 -0.03 0.10 -0.06 0.06 0.28 -0.13 0.05 0.12 -0.09 26 1 -0.08 0.02 0.11 -0.09 0.02 0.05 0.07 -0.01 -0.05 27 1 0.06 -0.09 -0.09 0.06 -0.01 -0.04 -0.07 -0.02 -0.02 28 1 -0.03 0.02 0.18 -0.04 -0.08 0.00 0.01 0.21 0.19 29 1 0.02 -0.07 0.05 0.03 -0.11 -0.06 -0.04 0.21 0.21 30 1 -0.10 0.06 0.07 0.15 -0.26 0.00 -0.02 -0.08 0.01 31 1 -0.07 0.05 0.04 0.10 -0.26 0.02 0.01 -0.06 -0.03 32 8 -0.05 0.07 0.03 0.14 -0.25 0.00 0.03 -0.06 -0.04 33 1 0.13 0.00 0.18 0.08 -0.16 -0.05 0.04 0.02 -0.08 34 8 0.36 -0.09 0.19 0.03 -0.07 -0.05 -0.02 0.09 -0.06 35 1 0.52 0.37 -0.01 0.03 0.04 -0.05 -0.08 -0.01 0.03 13 14 15 A A A Frequencies -- 193.4429 223.9624 241.7060 Red. masses -- 5.1558 3.2986 5.8591 Frc consts -- 0.1137 0.0975 0.2017 IR Inten -- 11.9451 7.0267 76.2825 Atom AN X Y Z X Y Z X Y Z 1 8 -0.17 -0.09 -0.05 0.10 0.10 -0.01 -0.07 0.11 -0.04 2 8 0.11 -0.10 0.02 -0.09 0.02 -0.01 -0.12 0.02 0.05 3 8 0.02 -0.11 0.02 -0.07 0.00 -0.01 0.23 0.05 -0.03 4 8 -0.06 0.04 -0.06 0.07 0.02 -0.04 -0.10 0.04 0.01 5 7 0.04 -0.13 -0.04 -0.01 -0.04 -0.10 0.02 0.02 0.02 6 7 -0.04 0.06 -0.04 0.02 -0.05 0.01 -0.06 0.05 0.02 7 6 0.00 0.00 -0.07 0.02 -0.01 -0.01 -0.01 -0.01 0.00 8 6 0.08 0.07 -0.06 0.21 0.13 0.01 -0.06 0.03 -0.03 9 6 -0.11 -0.05 0.04 0.00 -0.05 0.06 -0.07 0.04 -0.01 10 6 -0.05 0.00 -0.05 0.04 0.01 0.00 -0.04 0.04 -0.01 11 6 0.06 -0.05 0.07 -0.05 0.01 -0.02 0.00 -0.02 0.04 12 6 0.04 -0.06 0.07 -0.04 0.01 -0.02 0.09 -0.02 0.02 13 6 0.06 0.06 0.19 -0.05 0.05 0.05 0.08 -0.07 0.03 14 6 0.03 0.05 0.19 -0.04 0.05 0.05 0.06 -0.07 0.04 15 6 -0.07 0.00 -0.01 0.04 -0.05 0.02 -0.09 0.04 0.00 16 6 0.10 0.05 0.05 -0.07 0.01 0.03 0.15 0.03 -0.03 17 6 -0.02 0.03 0.06 -0.03 0.02 0.03 -0.02 0.00 0.00 18 6 0.06 0.00 -0.12 -0.06 -0.04 -0.02 0.08 0.11 -0.07 19 6 0.00 -0.01 -0.12 -0.04 -0.03 -0.02 0.02 0.11 -0.06 20 1 -0.03 0.13 -0.05 -0.06 -0.16 0.04 -0.05 -0.34 0.09 21 1 0.12 0.23 -0.22 0.31 0.36 -0.28 -0.07 0.03 -0.01 22 1 0.27 0.08 0.09 0.47 0.20 0.29 -0.07 0.04 -0.03 23 1 -0.25 0.10 0.14 -0.16 0.08 0.10 -0.08 0.04 -0.02 24 1 -0.13 -0.23 0.11 -0.04 -0.18 0.09 -0.04 0.03 0.01 25 1 -0.02 0.09 -0.06 0.05 0.04 -0.03 -0.05 0.05 0.00 26 1 0.17 0.05 0.03 -0.08 0.00 0.02 0.27 0.05 -0.04 27 1 -0.08 0.00 0.05 -0.02 0.02 0.02 -0.14 -0.01 0.01 28 1 0.08 -0.05 -0.27 -0.06 -0.08 -0.07 0.10 0.17 -0.10 29 1 -0.02 -0.07 -0.27 -0.03 -0.08 -0.06 -0.03 0.16 -0.08 30 1 0.01 0.01 0.02 0.02 0.03 -0.04 0.18 -0.01 -0.11 31 1 -0.10 0.04 -0.04 0.07 -0.01 0.02 0.05 -0.10 0.01 32 8 -0.02 0.06 -0.01 0.01 -0.02 0.01 0.02 -0.05 0.03 33 1 0.00 0.10 -0.03 -0.04 -0.08 0.06 -0.10 -0.22 0.16 34 8 -0.01 0.13 -0.01 -0.01 -0.14 0.01 -0.05 -0.34 0.02 35 1 -0.01 0.16 -0.02 0.01 -0.09 -0.01 -0.05 -0.39 0.02 16 17 18 A A A Frequencies -- 280.8111 335.0413 370.8903 Red. masses -- 4.5539 4.4687 5.9706 Frc consts -- 0.2116 0.2955 0.4839 IR Inten -- 10.2721 138.8879 64.9679 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 0.02 0.02 0.10 0.16 -0.08 0.17 0.04 0.16 2 8 0.19 0.08 0.04 0.11 -0.01 0.05 0.20 0.02 0.02 3 8 -0.19 -0.05 0.03 -0.11 -0.08 0.05 0.22 0.13 -0.04 4 8 -0.07 -0.01 -0.04 -0.04 0.11 0.10 -0.07 0.11 0.07 5 7 0.02 -0.01 0.01 0.01 -0.05 0.00 -0.05 -0.12 -0.17 6 7 -0.01 0.07 -0.02 -0.10 -0.08 0.07 -0.11 0.00 -0.09 7 6 0.00 -0.12 0.05 -0.01 0.15 -0.10 -0.07 -0.10 0.08 8 6 -0.02 0.03 -0.01 -0.05 0.00 -0.06 -0.02 -0.04 0.06 9 6 -0.05 0.01 -0.02 -0.03 0.02 -0.01 -0.01 -0.08 -0.08 10 6 -0.03 0.00 0.02 0.01 0.07 -0.06 -0.09 -0.02 0.08 11 6 0.09 0.05 0.00 0.02 -0.01 0.02 0.02 -0.02 -0.07 12 6 -0.04 0.02 -0.02 -0.01 -0.04 0.00 0.01 -0.04 -0.07 13 6 0.04 0.09 -0.07 0.01 0.02 0.00 -0.03 0.03 0.00 14 6 0.03 0.09 -0.07 0.01 0.01 -0.02 -0.02 0.00 0.01 15 6 -0.06 0.02 -0.01 -0.06 0.02 0.03 -0.10 -0.02 -0.02 16 6 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.04 0.09 17 6 0.15 0.02 -0.01 0.03 0.01 0.00 -0.04 0.06 0.07 18 6 0.07 -0.08 0.06 0.02 -0.01 0.00 -0.06 -0.05 -0.03 19 6 0.13 -0.07 0.05 0.03 0.00 0.01 -0.06 -0.04 -0.03 20 1 0.23 -0.03 0.10 -0.36 -0.13 -0.18 0.18 0.11 0.04 21 1 -0.01 0.08 -0.06 -0.08 -0.06 0.03 -0.02 0.06 -0.01 22 1 0.01 0.08 0.07 -0.08 -0.07 -0.16 0.02 0.01 0.14 23 1 -0.07 0.02 -0.03 -0.04 0.02 0.00 0.06 -0.20 -0.23 24 1 -0.02 0.01 0.00 -0.02 0.00 0.01 0.06 0.12 -0.13 25 1 0.03 0.09 -0.06 -0.13 -0.11 0.10 -0.03 0.08 -0.18 26 1 -0.13 -0.01 0.00 -0.01 0.00 -0.01 -0.08 0.08 0.15 27 1 0.29 0.04 -0.02 0.05 0.01 0.00 -0.05 0.11 0.14 28 1 0.05 -0.13 0.10 0.02 -0.03 -0.01 -0.06 -0.09 -0.11 29 1 0.17 -0.09 0.08 0.03 0.00 0.02 -0.04 -0.09 -0.08 30 1 0.06 0.08 -0.09 0.20 -0.35 0.10 -0.32 0.09 0.09 31 1 -0.02 0.03 0.02 0.12 -0.26 -0.09 0.14 0.06 0.13 32 8 -0.03 0.04 0.00 0.10 -0.22 0.05 0.03 -0.03 0.01 33 1 -0.09 -0.08 0.03 0.10 -0.06 -0.20 0.11 0.04 -0.13 34 8 -0.11 -0.16 -0.03 -0.04 0.02 -0.05 -0.01 0.04 -0.03 35 1 -0.18 -0.61 0.05 -0.04 0.40 -0.04 -0.11 -0.27 0.08 19 20 21 A A A Frequencies -- 382.6114 403.1717 428.8604 Red. masses -- 5.8495 3.9722 3.5017 Frc consts -- 0.5045 0.3804 0.3795 IR Inten -- 40.2046 15.7314 9.4012 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 0.02 -0.14 0.05 -0.04 0.02 -0.02 -0.02 -0.06 2 8 0.29 -0.03 0.04 -0.05 -0.01 -0.03 -0.03 -0.01 -0.02 3 8 0.17 0.08 -0.07 -0.03 -0.02 -0.02 -0.03 -0.02 0.00 4 8 0.06 -0.02 0.00 0.01 0.14 0.13 0.03 0.07 0.08 5 7 -0.01 0.10 0.17 -0.02 0.07 0.11 0.00 0.13 0.17 6 7 0.03 -0.03 0.02 -0.10 -0.03 -0.14 -0.03 -0.04 -0.06 7 6 0.01 0.00 -0.04 -0.04 -0.03 0.01 -0.01 0.01 -0.01 8 6 0.06 0.05 -0.04 0.07 0.00 0.01 0.03 0.03 -0.02 9 6 0.00 0.01 0.04 0.00 -0.15 -0.10 -0.01 -0.07 -0.03 10 6 0.02 0.01 -0.09 -0.05 -0.03 -0.02 0.00 0.00 -0.05 11 6 0.04 0.04 0.09 -0.01 0.04 0.06 0.00 -0.01 0.01 12 6 0.01 0.05 0.07 -0.01 0.05 0.07 -0.01 0.01 0.03 13 6 -0.06 0.01 0.00 0.02 0.03 0.05 0.01 -0.11 -0.13 14 6 -0.06 -0.02 0.00 0.02 0.03 0.06 0.00 -0.09 -0.11 15 6 0.05 -0.01 0.02 -0.05 -0.08 -0.04 0.00 -0.05 -0.02 16 6 -0.13 -0.11 -0.04 0.05 -0.07 -0.14 0.02 0.10 0.14 17 6 -0.13 -0.04 -0.09 0.04 -0.10 -0.12 0.00 0.08 0.15 18 6 -0.17 -0.01 0.06 0.06 0.06 0.06 0.02 -0.03 -0.06 19 6 -0.17 0.00 0.06 0.05 0.05 0.06 0.01 -0.05 -0.07 20 1 0.18 0.04 0.04 -0.01 0.01 0.00 0.22 0.08 0.06 21 1 0.12 0.09 -0.16 0.11 0.20 -0.20 0.07 0.13 -0.14 22 1 0.14 0.08 0.06 0.24 0.06 0.22 0.14 0.05 0.10 23 1 -0.08 0.10 0.10 0.00 -0.21 -0.21 -0.05 -0.05 -0.05 24 1 -0.04 -0.11 0.07 0.03 -0.01 -0.14 -0.04 -0.06 -0.05 25 1 -0.01 0.00 0.04 -0.02 0.04 -0.23 -0.01 0.00 -0.10 26 1 -0.17 -0.16 -0.11 0.07 -0.19 -0.32 0.02 0.28 0.42 27 1 -0.15 -0.09 -0.15 0.05 -0.22 -0.30 -0.01 0.27 0.43 28 1 -0.16 0.05 0.09 0.05 0.10 0.14 0.02 -0.04 -0.07 29 1 -0.14 0.01 0.15 0.03 0.11 0.11 0.00 -0.07 -0.12 30 1 0.27 -0.18 0.00 -0.16 0.09 0.03 0.04 -0.07 0.06 31 1 -0.08 -0.11 -0.13 0.04 0.06 0.05 -0.05 -0.02 -0.05 32 8 -0.01 -0.03 0.02 0.00 0.02 0.00 -0.01 0.00 0.01 33 1 0.00 -0.02 -0.06 0.02 0.03 -0.01 0.06 0.03 -0.03 34 8 -0.03 -0.03 -0.02 0.01 0.02 0.00 0.03 0.02 0.00 35 1 -0.09 -0.34 0.05 0.01 0.05 0.00 -0.04 -0.26 0.08 22 23 24 A A A Frequencies -- 435.9001 457.0250 473.2867 Red. masses -- 1.3641 1.5215 3.4413 Frc consts -- 0.1527 0.1872 0.4542 IR Inten -- 48.3451 316.7526 43.3040 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.02 -0.03 0.00 0.05 0.01 0.00 0.02 0.00 2 8 -0.04 -0.01 -0.02 -0.04 0.01 -0.01 -0.05 -0.04 -0.07 3 8 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.02 0.05 4 8 -0.01 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.01 5 7 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.00 0.01 -0.01 6 7 0.00 -0.01 0.04 0.00 0.02 0.01 0.00 0.01 0.01 7 6 0.02 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.00 8 6 -0.02 0.01 -0.05 0.01 -0.01 0.02 0.01 0.00 -0.01 9 6 -0.02 0.04 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 10 6 0.01 0.01 -0.03 0.00 0.02 0.02 0.00 0.01 0.00 11 6 0.00 -0.02 -0.02 0.00 -0.02 -0.04 -0.01 0.06 0.09 12 6 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 -0.07 -0.10 13 6 0.01 -0.02 0.00 0.01 -0.03 -0.02 0.00 0.12 0.19 14 6 -0.01 0.02 0.05 0.00 0.03 0.07 0.00 -0.12 -0.16 15 6 -0.01 0.03 0.01 -0.03 -0.01 0.01 -0.02 0.00 0.01 16 6 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.02 0.03 17 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.04 18 6 0.00 0.02 0.03 0.01 0.03 0.05 0.01 -0.10 -0.16 19 6 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.00 0.11 0.16 20 1 0.40 0.14 0.12 0.28 0.11 0.03 0.33 0.12 0.07 21 1 -0.03 -0.04 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 22 1 -0.05 0.00 -0.09 0.02 -0.01 0.04 0.01 0.00 0.00 23 1 -0.07 0.10 0.09 0.04 -0.07 -0.09 0.00 -0.02 -0.03 24 1 -0.04 -0.06 0.06 0.06 0.08 -0.02 0.03 0.02 0.00 25 1 -0.03 -0.04 0.07 0.04 0.07 -0.04 0.02 0.03 -0.01 26 1 0.02 -0.04 -0.05 0.02 -0.04 -0.05 0.02 0.02 0.02 27 1 -0.02 -0.05 -0.05 -0.01 -0.03 -0.03 0.00 -0.06 -0.07 28 1 0.01 0.05 0.06 0.01 0.07 0.09 0.02 -0.25 -0.37 29 1 -0.01 -0.02 -0.05 -0.01 -0.06 -0.10 -0.01 0.25 0.36 30 1 -0.48 0.04 0.25 0.69 -0.35 -0.07 0.21 -0.18 0.06 31 1 0.13 0.03 0.07 -0.27 -0.16 -0.14 -0.11 -0.07 -0.06 32 8 0.04 -0.03 0.01 -0.05 -0.03 0.05 -0.02 -0.02 0.04 33 1 0.20 0.09 -0.06 0.01 -0.03 -0.18 0.08 0.02 -0.12 34 8 0.04 0.03 0.00 0.05 0.05 -0.03 0.05 0.04 -0.02 35 1 -0.14 -0.52 0.21 0.03 -0.23 -0.02 -0.02 -0.35 0.05 25 26 27 A A A Frequencies -- 479.4040 516.0668 541.6220 Red. masses -- 2.3453 4.5288 5.9990 Frc consts -- 0.3176 0.7106 1.0369 IR Inten -- 9.9817 70.3460 0.2113 Atom AN X Y Z X Y Z X Y Z 1 8 0.13 -0.08 0.01 0.01 -0.07 0.09 0.04 -0.01 0.01 2 8 0.01 0.00 0.01 -0.02 0.01 0.00 0.07 0.16 -0.09 3 8 0.01 0.00 0.00 -0.05 -0.07 0.04 -0.11 0.10 -0.06 4 8 0.03 0.05 0.12 -0.12 0.09 0.01 -0.05 0.00 -0.02 5 7 -0.01 -0.02 -0.03 0.15 0.03 -0.02 0.00 0.10 -0.04 6 7 0.00 -0.06 -0.01 0.03 0.04 0.04 0.01 0.03 0.04 7 6 -0.02 -0.01 -0.02 0.21 0.16 -0.07 0.01 -0.10 -0.01 8 6 -0.08 0.06 -0.08 0.06 -0.07 -0.11 0.03 -0.02 -0.07 9 6 -0.09 0.07 0.02 0.01 -0.10 -0.09 0.01 0.02 0.01 10 6 0.02 -0.08 -0.03 0.11 0.09 0.05 0.00 -0.04 0.00 11 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.13 0.13 -0.06 12 6 0.00 -0.01 -0.01 0.09 0.01 0.00 -0.14 0.06 -0.03 13 6 0.00 0.01 0.01 0.01 -0.01 0.00 0.16 -0.08 0.05 14 6 0.00 0.00 0.01 0.02 0.01 -0.01 -0.10 -0.13 0.06 15 6 0.04 0.04 -0.04 -0.13 -0.01 0.01 -0.04 0.04 0.02 16 6 0.00 0.00 -0.01 -0.06 -0.07 0.05 0.22 -0.10 0.08 17 6 0.00 -0.01 0.00 -0.08 0.05 -0.04 -0.18 -0.15 0.09 18 6 0.00 0.00 0.00 -0.13 -0.02 0.01 0.16 -0.05 0.02 19 6 0.00 0.00 0.00 -0.12 -0.01 0.01 -0.16 -0.09 0.07 20 1 0.13 0.05 0.06 0.15 0.01 0.03 -0.21 -0.06 -0.12 21 1 -0.10 -0.03 0.01 -0.09 -0.06 0.08 0.06 -0.01 -0.11 22 1 -0.15 0.04 -0.16 0.04 -0.21 -0.29 0.04 0.02 -0.01 23 1 -0.22 0.30 0.29 0.01 -0.18 -0.24 -0.03 0.05 0.03 24 1 -0.26 -0.27 0.06 0.19 0.02 -0.03 0.07 -0.04 0.08 25 1 -0.08 -0.19 0.09 0.13 -0.10 0.01 -0.04 -0.03 0.09 26 1 0.01 -0.01 -0.02 -0.08 -0.07 0.05 0.24 -0.08 0.11 27 1 0.00 -0.02 -0.02 -0.10 0.05 -0.03 -0.20 -0.14 0.12 28 1 0.00 0.00 -0.01 -0.11 0.03 -0.02 0.23 0.12 -0.09 29 1 0.00 0.00 0.00 -0.07 -0.06 0.04 -0.29 0.05 0.00 30 1 0.43 0.07 -0.31 0.09 0.25 -0.31 -0.04 0.08 -0.04 31 1 -0.09 0.05 -0.04 0.06 0.08 0.10 0.06 0.04 0.05 32 8 -0.07 0.07 -0.02 -0.02 0.03 -0.04 0.00 0.00 0.02 33 1 -0.21 -0.07 0.12 -0.20 -0.12 0.22 -0.03 -0.03 -0.05 34 8 0.00 -0.01 0.03 -0.01 -0.04 0.05 -0.02 -0.01 -0.01 35 1 0.08 -0.14 -0.08 0.05 -0.19 -0.02 0.06 0.34 -0.12 28 29 30 A A A Frequencies -- 552.5357 590.8753 598.1594 Red. masses -- 4.6545 2.3413 3.0783 Frc consts -- 0.8372 0.4816 0.6489 IR Inten -- 125.8564 12.8654 91.5390 Atom AN X Y Z X Y Z X Y Z 1 8 -0.12 0.02 0.02 0.06 -0.04 0.02 -0.09 0.05 0.02 2 8 0.07 0.03 0.00 0.04 -0.07 0.05 -0.03 0.07 -0.05 3 8 -0.06 0.00 0.01 -0.03 0.04 -0.03 0.03 -0.08 0.05 4 8 0.15 -0.03 0.04 -0.03 -0.04 -0.07 0.03 -0.03 0.04 5 7 -0.02 -0.01 -0.11 -0.04 0.02 0.01 0.02 0.00 0.01 6 7 -0.03 -0.06 -0.12 -0.06 0.02 0.00 -0.02 -0.02 -0.04 7 6 -0.03 0.31 0.01 -0.04 0.10 -0.08 0.00 -0.05 0.04 8 6 -0.06 0.06 0.19 0.06 -0.04 0.00 0.00 0.00 0.02 9 6 -0.01 -0.03 -0.02 0.07 0.00 0.05 0.00 -0.01 -0.03 10 6 -0.03 0.10 0.01 -0.06 0.05 -0.05 -0.03 0.04 0.02 11 6 0.02 -0.01 -0.05 -0.05 -0.04 0.05 0.03 0.05 -0.03 12 6 -0.02 -0.02 -0.05 -0.03 0.04 -0.01 0.05 -0.05 0.04 13 6 0.04 -0.01 0.05 -0.04 -0.03 0.00 0.04 0.01 -0.01 14 6 -0.02 -0.03 0.05 -0.03 -0.02 0.00 0.05 0.01 -0.01 15 6 0.12 -0.11 -0.09 -0.01 0.03 0.03 0.06 0.03 -0.11 16 6 0.07 -0.03 0.02 0.00 0.05 -0.03 0.00 -0.05 0.03 17 6 -0.05 -0.05 0.03 0.02 -0.06 0.04 -0.01 0.06 -0.04 18 6 0.05 -0.01 0.00 0.05 0.02 -0.01 -0.06 -0.01 0.01 19 6 -0.04 -0.01 0.02 0.06 0.01 -0.01 -0.04 0.00 0.00 20 1 0.17 0.00 0.17 0.20 0.06 -0.05 0.08 0.04 -0.20 21 1 -0.16 0.00 0.36 0.11 -0.07 -0.04 -0.02 0.03 0.02 22 1 -0.13 -0.08 -0.03 0.11 -0.07 0.00 -0.02 0.03 0.03 23 1 0.08 -0.09 -0.01 0.14 -0.06 0.01 -0.02 0.14 0.21 24 1 -0.23 0.06 -0.21 0.15 0.09 0.07 -0.19 -0.22 -0.06 25 1 0.05 0.04 -0.22 -0.23 -0.15 0.19 -0.06 -0.26 0.07 26 1 0.09 -0.06 -0.02 0.03 0.06 -0.02 -0.02 -0.05 0.04 27 1 -0.07 -0.09 -0.02 0.01 -0.05 0.06 -0.01 0.06 -0.04 28 1 0.07 0.02 -0.06 0.03 -0.02 0.03 -0.04 0.03 -0.01 29 1 -0.08 0.01 -0.03 0.02 0.06 -0.02 0.00 -0.05 0.03 30 1 0.05 0.03 -0.11 0.06 0.41 -0.42 -0.12 0.36 -0.18 31 1 0.01 -0.03 -0.03 0.22 0.13 0.28 0.26 0.11 0.34 32 8 0.02 -0.01 -0.06 -0.03 -0.02 0.07 -0.04 -0.05 0.19 33 1 -0.07 -0.03 0.17 -0.20 -0.21 0.02 -0.11 -0.19 -0.12 34 8 -0.01 -0.04 0.05 0.03 0.01 -0.03 0.05 0.01 -0.15 35 1 -0.06 -0.41 0.12 0.09 -0.19 -0.12 0.15 0.10 -0.29 31 32 33 A A A Frequencies -- 606.8060 618.7180 649.3355 Red. masses -- 1.5358 6.1763 2.0899 Frc consts -- 0.3332 1.3931 0.5192 IR Inten -- 174.9782 47.4696 32.9855 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.03 -0.04 -0.14 0.07 0.05 0.01 0.03 0.11 2 8 0.00 0.01 0.00 -0.01 -0.17 0.12 0.01 -0.01 0.00 3 8 0.00 -0.01 0.01 -0.06 0.21 -0.12 -0.01 -0.01 0.00 4 8 0.04 0.02 0.00 0.03 0.04 0.10 -0.01 -0.07 -0.01 5 7 -0.01 -0.01 -0.01 0.07 -0.03 -0.03 0.00 0.03 0.02 6 7 0.02 -0.04 0.03 0.11 -0.01 0.03 -0.11 -0.06 -0.01 7 6 -0.01 0.00 -0.01 0.15 -0.06 0.07 0.01 0.02 -0.04 8 6 -0.05 0.05 -0.02 -0.02 0.01 -0.10 0.07 -0.03 -0.10 9 6 -0.04 0.03 0.02 -0.07 -0.07 -0.14 0.08 0.03 0.00 10 6 0.02 -0.02 -0.03 0.11 0.05 0.11 -0.09 0.00 0.06 11 6 0.00 0.00 -0.01 0.01 -0.15 0.09 -0.01 0.01 0.02 12 6 0.00 -0.01 0.00 -0.09 0.15 -0.11 0.01 0.02 0.02 13 6 0.00 0.00 0.00 -0.07 -0.02 0.01 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 -0.10 0.01 -0.01 0.01 -0.01 0.00 15 6 -0.02 -0.08 0.12 0.02 -0.02 -0.11 0.04 0.07 -0.07 16 6 0.00 0.00 0.00 -0.02 0.09 -0.06 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.07 0.02 -0.01 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.05 -0.01 0.01 0.00 0.01 -0.01 20 1 0.04 0.02 -0.04 -0.07 -0.02 -0.15 -0.03 -0.01 -0.02 21 1 -0.06 -0.01 0.03 -0.16 0.05 0.06 0.06 -0.15 -0.01 22 1 -0.10 0.04 -0.07 -0.11 0.00 -0.18 -0.03 -0.04 -0.19 23 1 -0.09 -0.06 -0.22 -0.21 0.13 0.06 -0.01 0.22 0.26 24 1 0.07 0.19 0.02 -0.21 -0.34 -0.10 0.00 -0.29 0.10 25 1 0.26 0.68 -0.39 0.35 -0.04 -0.14 0.16 0.61 -0.44 26 1 0.00 -0.01 0.00 -0.03 0.09 -0.06 0.01 0.01 0.03 27 1 0.00 0.00 0.00 0.02 -0.09 0.06 -0.01 0.02 0.02 28 1 0.00 0.00 0.00 0.04 -0.05 0.04 -0.01 0.02 0.02 29 1 0.00 0.00 0.00 -0.02 0.06 -0.04 0.01 0.02 0.02 30 1 -0.03 0.21 -0.15 -0.10 0.04 0.07 0.03 -0.09 0.06 31 1 0.14 0.07 0.13 0.04 -0.01 0.10 -0.09 -0.04 -0.02 32 8 -0.02 -0.01 0.06 -0.01 -0.02 0.09 0.01 0.00 -0.02 33 1 -0.10 -0.08 -0.03 0.02 -0.05 -0.02 0.07 0.01 0.02 34 8 0.01 0.01 -0.04 0.03 0.00 -0.08 -0.01 -0.01 0.01 35 1 0.09 0.01 -0.14 0.03 0.19 -0.08 -0.05 0.02 0.08 34 35 36 A A A Frequencies -- 691.7785 706.6910 711.2448 Red. masses -- 4.7524 6.1369 2.1715 Frc consts -- 1.3400 1.8058 0.6472 IR Inten -- 1.6921 52.5203 449.9207 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.00 0.04 -0.03 -0.13 -0.04 0.02 -0.06 2 8 0.00 -0.03 -0.06 -0.06 -0.14 0.09 -0.03 0.03 -0.02 3 8 0.01 0.02 0.06 -0.10 0.12 -0.07 0.05 -0.02 0.01 4 8 0.00 0.00 0.00 -0.10 -0.01 0.02 -0.06 0.00 0.03 5 7 0.00 0.01 0.01 0.10 -0.01 -0.01 -0.01 -0.03 0.02 6 7 0.01 0.01 0.00 -0.08 -0.07 -0.04 0.01 -0.03 0.04 7 6 0.00 0.01 0.00 0.01 -0.01 0.03 0.02 -0.01 0.02 8 6 0.00 0.00 -0.02 0.00 -0.01 0.23 0.01 -0.03 0.03 9 6 0.00 -0.01 -0.01 0.02 0.08 0.09 0.01 -0.01 -0.01 10 6 0.00 -0.02 0.01 -0.01 -0.12 -0.06 0.05 -0.02 0.02 11 6 -0.01 0.14 0.18 0.08 -0.11 0.09 0.02 0.00 -0.02 12 6 0.00 -0.14 -0.19 0.01 0.12 -0.12 -0.03 -0.05 0.03 13 6 -0.01 0.10 0.13 0.12 -0.02 0.03 -0.02 0.04 -0.03 14 6 -0.01 -0.09 -0.13 0.08 0.07 -0.06 -0.06 0.02 0.00 15 6 0.00 0.00 0.00 -0.03 0.13 -0.09 -0.01 0.09 -0.08 16 6 0.00 -0.10 -0.18 0.08 -0.17 0.10 -0.02 0.07 -0.04 17 6 -0.01 0.10 0.18 0.00 0.19 -0.11 -0.01 -0.04 0.02 18 6 0.01 0.12 0.17 -0.06 -0.02 0.03 0.05 -0.01 0.01 19 6 0.00 -0.12 -0.17 -0.09 -0.02 -0.01 0.00 -0.02 0.02 20 1 0.04 0.01 0.04 0.01 0.01 0.08 0.05 0.00 0.36 21 1 0.00 0.00 -0.01 0.06 0.05 0.12 0.02 0.06 -0.04 22 1 0.00 -0.01 -0.03 0.08 0.01 0.29 0.08 -0.01 0.11 23 1 0.00 0.00 0.00 0.26 -0.03 0.16 0.10 0.00 0.11 24 1 0.01 -0.02 0.00 -0.06 0.22 -0.02 -0.03 -0.05 -0.02 25 1 0.01 -0.01 0.01 0.00 0.23 -0.21 0.16 0.13 -0.13 26 1 -0.01 -0.20 -0.33 0.11 -0.18 0.09 -0.10 0.05 -0.04 27 1 -0.01 0.18 0.30 0.05 0.21 -0.12 0.04 -0.04 0.00 28 1 0.01 0.23 0.35 0.00 0.14 -0.07 0.04 -0.06 0.01 29 1 -0.01 -0.24 -0.38 0.04 -0.15 0.06 -0.05 0.01 -0.01 30 1 -0.01 -0.02 0.02 -0.02 0.03 0.00 0.07 0.19 -0.34 31 1 0.00 -0.01 -0.02 0.08 0.03 -0.05 0.31 0.10 -0.02 32 8 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.06 -0.06 33 1 -0.02 0.02 -0.01 -0.08 0.05 -0.05 -0.18 0.07 -0.45 34 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.05 0.12 35 1 0.03 -0.05 -0.05 0.09 -0.01 -0.13 0.23 -0.12 -0.28 37 38 39 A A A Frequencies -- 724.4345 730.9501 747.0766 Red. masses -- 3.4041 4.8305 1.9874 Frc consts -- 1.0526 1.5206 0.6535 IR Inten -- 176.4694 40.6473 224.7989 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.09 0.01 0.02 -0.08 -0.07 -0.01 0.01 0.01 2 8 0.06 -0.01 -0.01 0.10 0.08 -0.03 0.00 0.02 0.04 3 8 -0.09 0.01 -0.02 -0.05 -0.03 0.03 -0.01 0.03 0.03 4 8 0.05 0.00 -0.01 -0.11 0.01 0.05 0.02 -0.01 -0.01 5 7 -0.01 0.04 -0.06 0.00 0.07 -0.04 -0.01 0.07 0.10 6 7 0.03 0.08 -0.02 0.04 -0.09 0.06 0.00 0.02 0.00 7 6 0.00 -0.05 0.01 0.04 -0.02 0.03 -0.01 -0.01 0.00 8 6 -0.02 0.01 -0.07 0.00 -0.04 0.14 0.00 -0.01 -0.05 9 6 -0.02 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 10 6 -0.06 -0.11 0.08 0.12 0.02 -0.06 -0.02 -0.01 0.01 11 6 -0.07 0.04 0.03 -0.08 0.06 -0.08 0.00 -0.09 -0.12 12 6 0.06 0.10 -0.02 0.07 0.02 -0.06 0.00 -0.07 -0.13 13 6 -0.02 -0.13 0.07 -0.10 -0.10 0.08 0.00 0.00 0.02 14 6 0.11 -0.08 0.04 0.06 -0.13 0.09 0.01 0.01 0.02 15 6 0.02 -0.06 0.05 -0.03 0.15 -0.12 0.01 -0.01 0.02 16 6 0.00 -0.10 0.06 -0.08 0.02 -0.01 0.00 0.01 0.06 17 6 0.05 0.00 -0.01 0.04 -0.13 0.10 0.01 0.04 0.03 18 6 -0.13 0.04 -0.05 -0.11 0.08 -0.04 -0.02 0.03 0.04 19 6 0.07 0.08 -0.07 0.12 0.09 -0.06 0.00 0.04 0.04 20 1 0.02 0.00 0.33 -0.01 0.01 -0.16 -0.02 -0.01 0.00 21 1 -0.02 -0.01 -0.05 0.02 0.14 -0.01 0.02 0.01 -0.09 22 1 -0.06 0.04 -0.05 0.16 -0.04 0.25 0.02 0.02 0.00 23 1 -0.11 0.02 -0.08 0.23 -0.08 0.13 -0.02 0.01 0.00 24 1 0.00 -0.04 0.00 -0.05 0.10 -0.06 0.03 -0.04 0.02 25 1 -0.08 -0.11 0.13 0.26 0.18 -0.20 -0.03 0.01 0.02 26 1 0.20 -0.01 0.13 0.11 0.01 -0.09 0.04 -0.25 -0.33 27 1 -0.13 0.02 0.09 -0.20 -0.21 0.07 0.00 -0.23 -0.36 28 1 -0.13 0.10 0.05 -0.16 -0.09 -0.03 0.00 -0.28 -0.43 29 1 0.13 0.08 0.07 0.09 0.07 -0.14 0.03 -0.29 -0.42 30 1 0.03 0.07 -0.17 -0.08 -0.07 0.19 0.02 0.05 -0.09 31 1 0.24 0.06 -0.06 -0.10 -0.04 -0.03 0.04 0.02 0.03 32 8 0.04 -0.05 -0.04 -0.03 0.04 0.04 0.00 -0.01 -0.01 33 1 -0.16 0.12 -0.41 0.02 -0.02 0.24 0.02 -0.02 -0.07 34 8 -0.04 0.04 0.08 0.01 -0.03 -0.06 0.00 0.01 0.02 35 1 0.25 -0.07 -0.33 -0.06 0.06 0.04 -0.02 0.02 0.04 40 41 42 A A A Frequencies -- 760.4356 777.2405 799.3710 Red. masses -- 1.3813 3.5025 2.7395 Frc consts -- 0.4706 1.2466 1.0314 IR Inten -- 59.7626 115.4813 128.3683 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.01 -0.10 0.08 -0.01 -0.03 -0.02 2 8 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.00 3 8 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.01 0.00 -0.02 4 8 -0.02 0.01 -0.01 0.04 -0.02 0.00 -0.03 0.04 -0.02 5 7 0.02 0.01 0.01 -0.06 -0.02 0.00 0.05 0.00 0.00 6 7 -0.02 0.01 -0.04 -0.01 -0.06 0.08 -0.06 -0.05 -0.11 7 6 0.03 0.04 0.00 -0.07 -0.09 0.00 0.04 -0.12 0.06 8 6 0.03 0.02 0.01 -0.04 -0.03 -0.05 0.10 0.06 0.09 9 6 0.03 0.02 0.02 -0.01 -0.04 -0.03 0.08 0.10 0.04 10 6 -0.02 -0.07 0.01 0.05 0.35 -0.11 0.02 0.12 -0.05 11 6 0.01 -0.01 -0.01 -0.04 -0.02 -0.02 0.04 -0.02 -0.04 12 6 0.01 -0.01 -0.01 -0.03 0.02 0.01 0.01 0.04 0.04 13 6 -0.01 0.01 -0.02 0.03 0.00 0.04 -0.01 0.02 0.05 14 6 -0.02 0.01 0.01 0.03 -0.01 -0.03 0.00 -0.05 -0.05 15 6 -0.02 -0.03 0.01 0.03 0.01 0.01 -0.08 -0.12 0.04 16 6 -0.02 0.04 -0.01 0.04 -0.07 0.04 -0.03 0.02 -0.02 17 6 -0.01 -0.03 0.02 0.02 0.07 -0.03 0.00 -0.03 0.04 18 6 0.02 0.00 0.00 -0.01 0.00 0.01 -0.03 0.03 0.01 19 6 -0.01 -0.01 0.02 0.00 0.01 -0.02 0.02 0.00 -0.01 20 1 0.00 0.00 0.25 0.03 0.02 0.27 -0.01 0.01 -0.06 21 1 0.00 -0.10 0.13 0.00 0.08 -0.18 0.05 -0.34 0.44 22 1 -0.07 -0.02 -0.11 0.04 0.04 0.09 -0.32 0.07 -0.24 23 1 -0.02 0.04 0.01 0.02 -0.04 0.00 -0.22 0.30 0.06 24 1 0.04 -0.01 0.04 -0.02 -0.04 -0.03 0.00 -0.12 0.10 25 1 -0.05 -0.04 0.00 0.01 0.02 0.04 -0.05 -0.19 -0.07 26 1 -0.05 0.02 -0.04 0.09 -0.08 0.00 -0.02 -0.05 -0.12 27 1 -0.01 -0.07 -0.03 0.03 0.09 -0.01 -0.04 -0.02 0.08 28 1 0.01 -0.06 -0.04 0.01 0.05 -0.03 -0.05 -0.06 -0.04 29 1 -0.03 -0.01 -0.05 0.05 -0.03 0.01 0.01 -0.02 -0.06 30 1 -0.17 -0.21 0.40 -0.08 -0.20 0.26 0.06 0.05 -0.14 31 1 -0.01 -0.08 -0.19 -0.06 -0.05 -0.12 0.03 0.04 0.05 32 8 0.01 0.03 0.05 0.03 0.02 -0.01 0.01 -0.02 -0.03 33 1 -0.30 0.21 0.13 -0.22 0.20 -0.13 0.12 -0.04 -0.23 34 8 -0.01 -0.02 -0.06 -0.03 -0.02 0.02 -0.01 0.01 0.05 35 1 0.35 -0.10 -0.53 0.35 -0.07 -0.50 -0.05 0.13 0.09 43 44 45 A A A Frequencies -- 814.0499 823.0379 861.1861 Red. masses -- 5.6879 2.3829 4.1470 Frc consts -- 2.2208 0.9510 1.8121 IR Inten -- 18.8142 2.3752 156.0938 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 0.04 2 8 0.00 -0.05 -0.08 0.00 -0.02 -0.03 -0.04 -0.01 0.00 3 8 0.00 0.05 0.06 0.00 -0.02 -0.04 -0.03 -0.02 0.02 4 8 -0.01 0.02 -0.01 0.00 0.00 0.01 0.10 -0.06 -0.01 5 7 0.00 -0.01 0.00 -0.01 -0.07 -0.09 0.21 0.04 -0.03 6 7 -0.02 -0.03 -0.02 0.01 0.00 0.01 -0.13 0.02 -0.02 7 6 0.00 -0.06 0.03 0.00 0.01 -0.01 0.06 -0.11 -0.04 8 6 0.04 0.02 0.03 -0.01 0.00 0.01 -0.11 -0.02 0.02 9 6 0.03 0.03 0.01 -0.02 0.00 0.00 -0.12 0.02 0.04 10 6 0.03 0.11 -0.04 0.00 -0.01 0.01 -0.11 0.06 -0.05 11 6 -0.02 0.19 0.27 -0.02 0.10 0.14 0.15 -0.01 0.04 12 6 -0.01 -0.16 -0.26 0.00 0.10 0.16 0.15 0.06 -0.05 13 6 0.01 -0.17 -0.24 0.00 -0.05 -0.08 -0.01 0.01 -0.02 14 6 0.00 0.15 0.23 0.00 -0.06 -0.10 0.00 -0.01 0.01 15 6 -0.03 -0.04 0.01 0.01 0.01 -0.01 0.09 0.05 0.04 16 6 0.00 0.01 0.03 0.01 0.02 0.03 -0.09 0.10 -0.07 17 6 0.00 -0.01 -0.02 0.00 0.03 0.03 -0.05 -0.11 0.08 18 6 -0.01 -0.04 -0.06 0.01 0.04 0.07 -0.03 0.02 -0.01 19 6 0.00 0.05 0.07 -0.01 0.04 0.06 -0.04 -0.04 0.03 20 1 0.03 0.01 -0.02 0.01 0.00 0.00 0.06 0.03 -0.07 21 1 0.03 -0.12 0.14 -0.02 0.03 0.02 -0.10 0.26 -0.18 22 1 -0.11 0.03 -0.08 0.02 -0.02 0.01 0.13 0.01 0.23 23 1 -0.07 0.11 0.03 0.02 -0.03 -0.01 0.10 -0.19 -0.10 24 1 0.00 -0.07 0.04 -0.02 0.03 -0.03 -0.15 0.32 -0.12 25 1 0.01 -0.08 -0.03 0.02 0.01 0.00 -0.36 0.15 0.11 26 1 0.01 0.24 0.37 0.01 -0.17 -0.25 -0.18 0.10 -0.06 27 1 0.01 -0.29 -0.42 0.01 -0.14 -0.22 -0.11 -0.14 0.06 28 1 -0.01 0.00 -0.01 0.02 -0.33 -0.50 -0.07 -0.07 0.03 29 1 0.01 -0.06 -0.10 0.00 -0.33 -0.49 -0.11 0.01 -0.04 30 1 0.03 0.01 -0.04 0.00 -0.01 0.01 0.02 -0.03 0.00 31 1 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.05 0.01 0.04 32 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 33 1 0.05 -0.01 -0.11 0.00 0.00 0.03 0.06 -0.02 -0.20 34 8 -0.01 0.00 0.03 0.00 0.00 0.00 -0.02 -0.01 0.04 35 1 0.00 0.03 0.01 0.00 -0.02 0.00 0.05 0.13 -0.07 46 47 48 A A A Frequencies -- 905.6102 924.3946 954.4066 Red. masses -- 7.7864 1.3758 2.4869 Frc consts -- 3.7624 0.6926 1.3347 IR Inten -- 155.7399 0.0456 9.9029 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.07 2 8 -0.09 0.08 -0.07 0.00 0.01 0.01 0.00 0.00 0.00 3 8 0.04 0.11 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 4 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 5 7 0.05 -0.14 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 6 7 -0.05 0.02 0.01 0.00 0.00 0.00 0.07 -0.10 -0.12 7 6 0.01 0.10 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 8 6 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.07 -0.09 9 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.06 0.16 0.18 10 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.05 11 6 0.38 -0.01 0.04 0.00 -0.02 -0.03 0.01 0.00 0.00 12 6 -0.35 -0.14 0.10 0.00 0.02 0.04 -0.02 -0.01 0.01 13 6 0.10 0.00 -0.01 0.00 0.03 0.04 0.00 0.00 0.00 14 6 -0.09 -0.02 0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 15 6 0.03 0.02 0.01 0.00 0.00 0.00 -0.03 -0.04 -0.05 16 6 -0.06 -0.10 0.06 0.00 -0.06 -0.08 0.00 -0.01 0.00 17 6 0.10 -0.07 0.06 0.00 0.06 0.08 0.00 0.00 0.00 18 6 -0.28 0.06 -0.05 0.00 -0.03 -0.04 -0.01 0.00 0.00 19 6 0.23 0.14 -0.08 0.00 0.03 0.04 0.01 0.01 0.00 20 1 -0.07 -0.03 0.05 0.00 0.00 0.00 0.04 0.01 -0.03 21 1 -0.07 0.07 0.01 0.00 0.00 0.00 0.23 -0.15 -0.36 22 1 0.03 -0.04 -0.05 0.00 0.00 0.00 0.24 -0.12 0.06 23 1 0.04 -0.07 -0.02 0.00 0.00 0.00 0.20 -0.13 -0.04 24 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.06 0.50 0.10 25 1 -0.13 0.09 0.05 0.00 0.00 0.00 0.29 -0.36 -0.21 26 1 0.07 -0.06 0.07 -0.01 0.35 0.51 0.01 -0.01 0.00 27 1 -0.04 -0.11 0.04 0.01 -0.35 -0.51 0.01 0.00 0.00 28 1 -0.36 -0.12 0.08 0.00 0.18 0.26 -0.01 -0.01 0.00 29 1 0.38 -0.02 -0.01 0.00 -0.18 -0.26 0.02 0.00 0.00 30 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 0.02 31 1 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.06 -0.01 0.04 32 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 33 1 -0.05 0.02 0.13 0.00 0.00 0.00 -0.01 -0.03 -0.02 34 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 35 1 0.00 -0.05 0.00 0.00 0.00 0.00 0.04 0.01 -0.05 49 50 51 A A A Frequencies -- 998.1526 1003.8932 1011.7454 Red. masses -- 1.8320 1.4039 1.2853 Frc consts -- 1.0754 0.8336 0.7752 IR Inten -- 85.4658 1.4647 145.7276 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 2 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 5 7 -0.03 0.02 0.02 0.00 0.01 0.01 0.00 0.01 0.01 6 7 0.01 0.02 0.04 0.00 0.00 0.00 -0.02 0.01 0.01 7 6 0.04 -0.03 -0.05 0.00 0.00 0.00 0.02 -0.03 -0.02 8 6 0.14 -0.02 0.05 0.01 0.00 0.00 0.07 -0.02 0.00 9 6 -0.14 0.02 -0.03 -0.01 0.00 0.00 -0.07 0.02 0.01 10 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 11 6 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.00 12 6 -0.05 -0.03 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 13 6 -0.02 -0.01 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 14 6 -0.02 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 15 6 0.03 0.05 -0.03 0.00 0.00 0.00 0.02 0.01 -0.02 16 6 0.01 -0.02 0.02 0.00 -0.06 -0.09 0.00 0.00 0.00 17 6 0.00 0.03 -0.01 0.00 -0.06 -0.09 0.00 0.00 -0.01 18 6 0.02 -0.01 0.00 0.00 0.04 0.06 0.01 0.00 0.00 19 6 0.02 0.01 -0.02 0.00 0.04 0.06 0.00 0.00 0.00 20 1 0.25 0.09 -0.27 0.02 0.01 -0.03 -0.35 -0.13 0.35 21 1 0.09 -0.22 0.27 0.01 -0.01 0.01 0.08 -0.15 0.08 22 1 0.06 -0.21 -0.24 0.00 -0.01 -0.01 0.02 -0.08 -0.09 23 1 -0.20 -0.05 -0.25 -0.01 0.00 -0.01 -0.07 -0.05 -0.13 24 1 -0.30 0.27 -0.26 -0.02 0.01 -0.01 -0.15 0.17 -0.12 25 1 -0.04 0.07 0.06 0.00 0.00 0.00 -0.07 0.05 0.03 26 1 0.02 -0.05 -0.02 -0.02 0.32 0.47 0.00 0.00 0.01 27 1 0.01 0.00 -0.06 -0.02 0.32 0.47 -0.01 0.01 0.01 28 1 0.02 0.01 0.04 0.01 -0.22 -0.33 0.01 -0.01 -0.01 29 1 0.03 0.03 0.02 0.01 -0.22 -0.33 0.00 0.00 -0.01 30 1 -0.08 -0.01 0.06 -0.01 0.00 0.01 0.13 -0.01 -0.07 31 1 -0.26 -0.03 0.14 -0.03 0.00 0.02 0.50 0.06 -0.29 32 8 0.03 0.01 -0.02 0.00 0.00 0.00 -0.05 0.00 0.02 33 1 0.00 -0.19 -0.09 0.00 -0.02 -0.01 0.00 0.32 0.08 34 8 -0.03 -0.01 0.03 0.00 0.00 0.00 0.04 0.01 -0.04 35 1 0.13 0.09 -0.18 0.01 0.01 -0.02 -0.18 -0.08 0.25 52 53 54 A A A Frequencies -- 1039.3106 1041.8864 1044.4587 Red. masses -- 2.2430 1.3369 2.0297 Frc consts -- 1.4275 0.8550 1.3045 IR Inten -- 29.3012 0.0295 27.5379 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 5 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 6 7 -0.04 -0.03 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.02 7 6 0.06 -0.04 0.04 0.00 0.00 0.00 0.02 -0.03 0.03 8 6 -0.02 0.12 -0.06 0.00 0.00 0.00 0.02 0.11 -0.05 9 6 0.00 -0.10 0.10 0.00 0.00 0.00 -0.02 -0.09 0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 12 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 13 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 14 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.02 0.07 -0.02 0.00 0.00 0.00 0.02 0.07 -0.04 16 6 -0.05 -0.07 0.04 0.00 0.03 0.04 0.06 0.06 -0.04 17 6 -0.07 0.05 -0.04 0.00 -0.03 -0.04 0.08 -0.03 0.02 18 6 0.12 -0.05 0.04 0.00 -0.06 -0.09 -0.10 0.05 -0.03 19 6 0.09 0.08 -0.05 0.00 0.06 0.09 -0.08 -0.08 0.05 20 1 0.02 0.01 -0.03 0.00 0.00 0.00 0.02 0.02 -0.03 21 1 -0.28 0.20 0.22 0.01 0.00 0.00 -0.20 0.09 0.24 22 1 -0.06 -0.01 -0.25 0.00 0.00 0.00 -0.06 -0.04 -0.30 23 1 0.16 -0.27 -0.05 0.00 0.00 0.00 0.09 -0.26 -0.11 24 1 0.31 0.13 0.20 -0.01 0.00 0.00 0.24 0.16 0.14 25 1 -0.07 -0.06 -0.01 0.00 0.00 0.00 -0.02 -0.06 0.00 26 1 -0.36 -0.13 0.07 0.01 -0.18 -0.26 0.44 0.12 -0.07 27 1 -0.39 0.01 -0.01 -0.01 0.18 0.26 0.46 0.03 0.00 28 1 0.10 -0.13 0.11 -0.01 0.35 0.51 -0.07 0.15 -0.10 29 1 0.03 0.15 -0.11 0.01 -0.35 -0.51 -0.01 -0.17 0.10 30 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.07 0.02 -0.05 0.00 0.00 0.00 0.04 0.01 -0.03 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.03 0.01 -0.05 0.00 0.00 0.00 0.02 0.00 -0.04 34 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.04 0.00 55 56 57 A A A Frequencies -- 1103.7141 1110.4388 1122.3535 Red. masses -- 1.6388 1.9982 1.9865 Frc consts -- 1.1762 1.4517 1.4744 IR Inten -- 263.7347 167.0186 213.6741 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 2 8 0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 0.03 -0.02 3 8 0.02 -0.01 0.00 0.02 -0.02 0.01 0.02 0.01 0.00 4 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 5 7 0.00 0.06 -0.04 0.00 -0.03 0.02 0.02 -0.04 0.03 6 7 -0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.10 0.01 -0.04 7 6 0.10 0.01 0.00 0.03 0.01 0.01 0.16 -0.02 0.02 8 6 -0.04 -0.03 0.02 -0.01 -0.01 0.00 -0.02 -0.05 -0.01 9 6 0.02 0.05 -0.02 0.00 0.02 -0.01 -0.01 0.07 -0.01 10 6 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.05 0.00 0.02 11 6 -0.02 -0.01 0.00 -0.07 0.01 -0.01 -0.09 0.02 -0.02 12 6 -0.07 -0.05 0.03 0.04 0.02 -0.01 -0.04 -0.01 0.01 13 6 -0.04 -0.05 0.03 0.02 0.07 -0.05 -0.07 -0.04 0.02 14 6 -0.03 -0.01 0.01 -0.08 0.07 -0.05 -0.05 0.01 -0.01 15 6 -0.01 -0.03 0.04 0.00 -0.01 0.01 0.00 -0.03 0.04 16 6 0.02 0.03 -0.02 0.01 -0.13 0.09 0.02 -0.03 0.02 17 6 -0.01 0.06 -0.04 0.06 -0.11 0.08 0.01 0.03 -0.02 18 6 0.01 -0.02 0.01 -0.01 0.05 -0.04 0.03 0.00 0.00 19 6 0.02 -0.01 0.01 -0.01 0.06 -0.04 0.00 0.01 0.00 20 1 0.28 0.10 -0.39 0.18 0.06 -0.23 -0.27 -0.10 0.37 21 1 -0.13 0.22 -0.05 -0.04 0.07 -0.02 -0.17 0.24 -0.02 22 1 0.10 -0.05 0.11 0.05 -0.04 0.02 0.12 -0.06 0.09 23 1 0.10 0.08 0.15 0.04 0.03 0.05 0.11 0.06 0.12 24 1 -0.04 -0.06 0.00 -0.01 -0.01 0.00 -0.04 0.01 0.00 25 1 -0.09 0.05 0.00 -0.05 0.03 0.01 -0.22 0.09 0.02 26 1 0.26 0.07 -0.04 -0.25 -0.18 0.12 0.21 0.00 0.01 27 1 0.05 0.08 -0.05 0.40 -0.06 0.05 0.24 0.07 -0.04 28 1 -0.03 -0.12 0.08 0.12 0.36 -0.24 0.04 0.03 -0.02 29 1 0.12 -0.11 0.08 -0.26 0.30 -0.21 -0.03 0.04 -0.03 30 1 0.03 -0.11 0.10 0.02 -0.06 0.06 -0.04 0.12 -0.10 31 1 0.47 0.08 -0.36 0.26 0.05 -0.20 -0.45 -0.09 0.33 32 8 -0.03 0.02 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 33 1 0.01 0.00 -0.12 0.02 -0.01 -0.07 -0.02 0.00 0.10 34 8 -0.01 -0.03 0.03 -0.01 -0.02 0.02 0.01 0.03 -0.03 35 1 0.02 0.16 -0.02 0.01 0.07 0.00 -0.02 -0.12 0.02 58 59 60 A A A Frequencies -- 1140.1737 1186.6142 1197.3130 Red. masses -- 4.8611 1.1476 2.0394 Frc consts -- 3.7233 0.9520 1.7225 IR Inten -- 284.9569 9.3122 59.1746 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.04 2 8 0.01 -0.10 0.07 0.00 0.00 0.00 0.00 -0.03 0.02 3 8 0.05 -0.08 0.05 0.00 0.00 0.00 0.01 -0.03 0.01 4 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 5 7 0.00 0.35 -0.22 -0.02 0.01 0.00 -0.01 0.06 -0.07 6 7 0.09 -0.02 0.01 -0.01 0.00 0.00 -0.08 -0.01 -0.03 7 6 0.02 -0.09 -0.10 0.02 -0.01 0.00 -0.01 0.06 0.17 8 6 -0.03 0.04 0.06 0.00 0.00 0.00 0.01 -0.08 -0.04 9 6 0.03 -0.03 0.00 0.00 0.01 -0.01 -0.04 0.00 0.01 10 6 -0.09 0.01 -0.02 0.01 0.00 0.00 0.11 0.00 0.03 11 6 0.04 -0.06 0.05 -0.02 0.00 0.00 -0.01 -0.01 0.01 12 6 -0.08 -0.12 0.08 -0.02 -0.01 0.01 0.01 -0.01 0.01 13 6 0.03 0.03 -0.03 0.01 0.01 0.00 0.02 0.03 -0.02 14 6 -0.12 0.05 -0.04 0.01 0.00 0.00 -0.05 0.03 -0.02 15 6 -0.02 0.02 0.01 0.00 -0.01 0.01 0.03 0.06 -0.03 16 6 0.01 -0.05 0.03 -0.02 0.00 0.00 0.02 -0.01 0.01 17 6 0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.01 18 6 -0.03 0.02 -0.01 0.00 0.06 -0.04 -0.02 0.00 0.00 19 6 0.05 0.03 -0.02 0.03 -0.05 0.04 0.03 0.00 0.00 20 1 -0.34 -0.10 0.39 -0.01 0.00 0.01 0.04 0.01 -0.05 21 1 -0.11 0.11 0.12 -0.07 0.08 0.03 0.24 -0.25 -0.22 22 1 -0.15 0.15 0.10 0.06 -0.06 -0.03 -0.10 0.16 0.15 23 1 0.00 0.00 0.03 0.07 0.00 0.06 -0.47 0.06 -0.39 24 1 0.02 -0.06 0.01 -0.02 0.00 -0.01 0.32 0.00 0.24 25 1 0.23 -0.13 -0.06 -0.02 0.01 0.00 -0.27 0.10 0.07 26 1 -0.04 -0.06 0.04 -0.30 -0.04 0.02 0.09 0.00 0.00 27 1 0.28 0.02 -0.01 -0.28 -0.05 0.03 -0.11 -0.03 0.02 28 1 -0.02 0.05 -0.03 0.18 0.50 -0.33 -0.02 -0.01 0.00 29 1 0.02 0.06 -0.04 0.38 -0.40 0.28 0.12 -0.09 0.06 30 1 0.00 0.07 -0.09 0.00 0.01 0.00 -0.02 0.00 0.01 31 1 -0.26 -0.05 0.23 -0.02 0.00 0.01 -0.04 -0.01 0.01 32 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.10 0.04 0.00 0.00 0.00 -0.01 -0.05 0.01 34 8 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.03 -0.02 0.02 0.00 0.00 0.00 0.01 0.02 -0.02 61 62 63 A A A Frequencies -- 1200.2206 1212.6594 1225.1159 Red. masses -- 2.0484 1.8252 2.1697 Frc consts -- 1.7386 1.5814 1.9187 IR Inten -- 24.1505 154.8584 239.0294 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 2 8 0.00 0.02 -0.02 0.00 -0.03 0.02 -0.01 -0.03 0.02 3 8 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 4 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 5 7 0.01 0.03 -0.03 -0.05 0.07 -0.06 -0.07 0.01 -0.01 6 7 -0.01 0.00 -0.01 -0.06 0.04 0.02 0.02 -0.03 -0.04 7 6 -0.01 0.02 0.03 -0.03 -0.01 0.11 0.02 0.01 0.05 8 6 0.00 -0.02 0.00 0.00 0.06 -0.07 0.07 -0.10 0.00 9 6 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.05 0.08 -0.06 10 6 0.01 0.00 0.00 0.11 -0.01 0.02 -0.04 0.01 0.00 11 6 0.08 -0.01 0.02 0.02 -0.02 0.01 -0.02 -0.01 0.00 12 6 -0.08 -0.05 0.03 -0.01 -0.02 0.01 -0.03 -0.01 0.01 13 6 -0.07 -0.11 0.07 0.05 0.03 -0.02 0.09 0.08 -0.05 14 6 0.11 -0.08 0.05 0.05 -0.02 0.02 0.12 -0.05 0.04 15 6 0.01 0.02 -0.01 -0.01 -0.08 -0.02 0.00 0.04 0.06 16 6 -0.09 0.03 -0.02 0.01 0.02 -0.01 0.04 0.04 -0.03 17 6 0.06 0.06 -0.04 0.02 -0.01 0.01 0.06 -0.02 0.02 18 6 0.07 0.03 -0.02 -0.03 -0.02 0.01 -0.06 -0.04 0.02 19 6 -0.07 0.00 0.00 -0.03 0.01 -0.01 -0.07 0.02 -0.01 20 1 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.04 -0.01 0.05 21 1 0.07 -0.08 -0.06 0.13 -0.17 -0.07 -0.41 0.46 0.22 22 1 -0.05 0.07 0.06 0.22 -0.24 -0.26 0.21 -0.25 -0.05 23 1 -0.15 0.02 -0.12 0.49 -0.15 0.31 -0.11 0.14 -0.02 24 1 0.09 -0.01 0.07 -0.32 0.07 -0.24 0.25 -0.06 0.21 25 1 -0.03 0.01 0.01 -0.24 0.21 0.10 0.06 -0.09 -0.05 26 1 -0.56 -0.05 0.02 -0.16 0.00 0.00 -0.26 0.00 -0.01 27 1 0.54 0.13 -0.08 -0.02 -0.02 0.01 -0.20 -0.07 0.04 28 1 0.16 0.24 -0.16 -0.06 -0.09 0.06 -0.11 -0.14 0.10 29 1 -0.23 0.15 -0.11 -0.09 0.07 -0.05 -0.16 0.10 -0.07 30 1 0.00 0.00 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.01 31 1 0.00 0.00 -0.01 -0.08 -0.02 0.04 0.00 0.01 0.00 32 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 -0.01 0.01 0.00 -0.05 -0.01 -0.01 0.03 0.02 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.01 64 65 66 A A A Frequencies -- 1264.7025 1315.9184 1318.8529 Red. masses -- 3.1563 1.9330 1.5875 Frc consts -- 2.9744 1.9722 1.6269 IR Inten -- 97.4686 239.0989 5.1299 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.02 0.06 0.01 -0.02 -0.05 0.00 0.00 0.00 2 8 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.01 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 5 7 -0.05 -0.01 0.02 0.01 0.00 -0.01 0.01 0.02 -0.01 6 7 -0.05 0.03 0.01 -0.02 -0.03 -0.05 0.00 0.00 0.01 7 6 0.18 -0.03 -0.17 0.04 0.03 0.09 -0.01 0.00 0.00 8 6 -0.09 0.05 0.06 -0.01 -0.01 -0.07 0.00 0.00 0.01 9 6 0.06 -0.05 0.07 0.09 -0.06 0.04 -0.01 0.01 -0.01 10 6 0.08 -0.03 0.00 -0.04 0.02 0.03 0.00 0.00 0.00 11 6 -0.10 0.00 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.01 12 6 -0.09 -0.03 0.02 -0.02 -0.01 0.01 -0.05 -0.03 0.02 13 6 0.06 0.10 -0.06 -0.02 0.01 -0.01 -0.11 0.03 -0.02 14 6 0.10 -0.07 0.05 0.01 0.00 0.00 0.10 0.06 -0.04 15 6 0.02 -0.02 -0.07 0.01 0.12 0.16 0.00 -0.01 -0.02 16 6 0.08 0.04 -0.02 0.01 0.00 0.00 -0.07 -0.03 0.02 17 6 0.09 -0.02 0.01 0.02 0.00 0.00 0.08 -0.01 0.01 18 6 -0.05 -0.05 0.03 0.00 -0.01 0.01 0.03 -0.03 0.02 19 6 -0.07 0.03 -0.02 -0.01 0.00 0.00 -0.02 -0.04 0.02 20 1 0.03 -0.01 -0.05 0.00 0.01 0.01 -0.01 0.00 0.00 21 1 0.21 -0.18 -0.15 0.01 -0.01 -0.11 0.01 -0.02 0.01 22 1 -0.37 0.45 0.30 -0.05 0.08 0.00 0.01 -0.02 -0.01 23 1 -0.18 -0.03 -0.15 -0.17 0.02 -0.12 0.03 -0.01 0.02 24 1 -0.07 0.06 -0.06 -0.62 0.10 -0.50 0.07 -0.02 0.06 25 1 -0.14 0.09 0.05 0.27 -0.28 -0.19 -0.03 0.03 0.02 26 1 -0.26 -0.01 0.00 0.04 0.01 0.00 0.53 0.06 -0.03 27 1 -0.29 -0.08 0.05 -0.09 -0.02 0.01 -0.53 -0.11 0.06 28 1 -0.05 -0.02 0.01 0.02 0.05 -0.03 0.18 0.31 -0.21 29 1 -0.06 0.01 0.00 -0.03 0.02 -0.01 -0.30 0.24 -0.17 30 1 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 31 1 -0.03 -0.02 0.00 0.03 0.03 -0.02 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 -0.05 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.02 0.00 -0.02 -0.01 0.03 0.01 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1361.4079 1374.0239 1395.0050 Red. masses -- 1.5175 1.7823 4.0883 Frc consts -- 1.6572 1.9825 4.6876 IR Inten -- 101.6560 176.8041 22.5561 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 -0.03 -0.02 0.01 0.03 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 8 0.02 -0.01 0.00 -0.03 0.02 0.00 0.04 -0.02 -0.01 5 7 0.03 0.00 0.00 -0.08 0.00 0.00 -0.12 -0.01 0.01 6 7 0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.07 0.01 -0.03 7 6 0.03 0.03 0.04 -0.02 0.02 -0.01 0.11 -0.02 -0.06 8 6 0.08 -0.02 -0.03 0.10 -0.09 -0.07 -0.05 0.07 0.07 9 6 -0.13 0.00 -0.06 0.02 0.01 0.07 -0.06 -0.02 -0.08 10 6 -0.06 0.02 0.01 0.06 -0.02 -0.03 0.04 0.00 0.04 11 6 -0.02 0.00 0.00 0.04 -0.01 0.01 -0.03 0.00 0.00 12 6 -0.01 -0.01 0.00 0.03 0.01 -0.01 -0.03 -0.02 0.01 13 6 -0.01 0.01 -0.01 0.04 -0.03 0.02 0.18 -0.06 0.04 14 6 -0.01 -0.02 0.01 0.03 0.04 -0.03 0.14 0.11 -0.07 15 6 -0.01 0.02 0.05 0.01 -0.03 -0.02 0.00 0.07 0.10 16 6 0.02 0.01 0.00 -0.05 -0.01 0.01 -0.14 -0.02 0.01 17 6 0.02 0.00 0.00 -0.05 -0.01 0.00 -0.13 -0.02 0.01 18 6 -0.01 -0.02 0.01 0.01 0.05 -0.03 0.02 0.17 -0.11 19 6 -0.01 0.02 -0.01 0.03 -0.04 0.03 0.09 -0.15 0.10 20 1 0.02 0.01 -0.01 0.02 0.00 -0.03 -0.01 -0.01 -0.01 21 1 0.16 -0.20 -0.01 -0.34 0.39 0.16 0.30 -0.31 -0.12 22 1 -0.43 0.46 0.15 -0.42 0.44 0.14 0.08 -0.10 -0.03 23 1 0.52 -0.22 0.31 0.04 -0.04 -0.01 0.12 -0.03 0.12 24 1 0.09 -0.07 0.11 -0.25 0.14 -0.17 0.17 -0.11 0.11 25 1 0.10 -0.08 -0.05 -0.23 0.17 0.12 0.23 -0.24 -0.18 26 1 -0.03 0.00 0.00 0.05 0.01 0.00 0.02 0.00 0.00 27 1 -0.02 0.00 0.00 0.03 0.01 0.00 0.01 0.00 0.00 28 1 0.01 0.02 -0.01 -0.03 -0.06 0.04 -0.17 -0.27 0.18 29 1 0.03 -0.03 0.02 -0.08 0.07 -0.05 -0.28 0.21 -0.15 30 1 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 31 1 0.03 0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 -0.02 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.01 0.01 -0.04 -0.02 -0.02 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 70 71 72 A A A Frequencies -- 1415.2234 1429.2851 1456.3301 Red. masses -- 3.0799 6.1115 1.1141 Frc consts -- 3.6344 7.3559 1.3921 IR Inten -- 117.7954 759.3587 20.7732 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 -0.05 -0.11 0.03 -0.02 -0.04 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 0.00 0.00 4 8 0.07 -0.02 0.01 -0.03 0.03 0.02 0.01 0.00 0.00 5 7 -0.03 0.01 -0.01 0.32 -0.01 0.00 0.03 0.00 0.00 6 7 -0.15 0.15 0.15 0.13 -0.01 0.04 -0.01 0.01 0.01 7 6 0.02 -0.02 0.02 -0.02 0.05 0.15 -0.02 0.00 0.01 8 6 0.02 -0.04 -0.04 -0.02 -0.02 -0.08 0.01 -0.01 0.00 9 6 0.03 0.05 0.09 0.05 0.03 0.07 0.00 -0.08 -0.02 10 6 -0.06 0.04 0.09 -0.21 0.03 -0.04 0.00 0.00 0.01 11 6 0.02 -0.01 0.00 -0.29 0.04 -0.04 -0.02 0.00 0.00 12 6 0.01 0.01 0.00 -0.19 -0.10 0.07 -0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.12 -0.01 0.01 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.10 0.05 -0.04 0.00 0.00 0.00 15 6 -0.02 -0.12 -0.16 -0.02 -0.08 -0.13 -0.01 -0.02 -0.01 16 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 18 6 0.00 0.01 0.00 -0.01 0.10 -0.07 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 0.02 -0.09 0.06 0.00 0.00 0.00 20 1 -0.01 -0.03 -0.11 0.04 0.03 0.05 0.00 0.00 -0.01 21 1 -0.19 0.19 0.06 -0.06 -0.10 0.04 0.01 0.05 -0.06 22 1 -0.07 0.11 0.07 0.14 0.04 0.15 -0.08 0.02 -0.04 23 1 -0.04 -0.05 -0.17 -0.03 -0.08 -0.22 -0.23 0.39 0.52 24 1 -0.03 0.01 0.06 -0.14 -0.10 -0.01 0.26 0.64 -0.16 25 1 0.66 -0.39 -0.27 -0.27 0.30 0.24 0.04 -0.01 -0.02 26 1 0.01 0.00 0.00 -0.16 -0.03 0.01 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 -0.11 -0.03 0.02 -0.01 0.00 0.00 28 1 0.00 0.00 0.00 -0.15 -0.23 0.15 -0.01 -0.01 0.01 29 1 -0.01 0.01 -0.01 -0.17 0.09 -0.07 -0.01 0.00 0.00 30 1 -0.01 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 31 1 0.05 0.03 -0.07 0.02 0.00 0.01 0.00 0.00 -0.01 32 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.10 -0.06 0.05 0.04 0.03 -0.02 -0.01 -0.01 0.00 34 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 35 1 0.00 -0.07 0.01 -0.01 0.06 0.01 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1463.7258 1491.6606 1513.2457 Red. masses -- 4.5498 1.1153 2.5856 Frc consts -- 5.7433 1.4621 3.4885 IR Inten -- 172.6567 27.7757 14.3276 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.03 0.08 -0.01 0.01 0.01 0.00 0.00 0.00 2 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.23 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 7 -0.15 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 7 6 -0.27 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.00 0.00 8 6 0.07 -0.02 0.04 -0.01 0.02 -0.07 0.00 0.00 0.00 9 6 -0.03 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 10 6 0.27 -0.09 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.12 0.02 -0.02 0.00 0.00 0.00 0.04 0.00 0.00 12 6 -0.07 -0.05 0.03 0.00 0.00 0.00 -0.03 -0.02 0.01 13 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.05 -0.03 14 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.12 0.05 -0.03 15 6 0.02 0.06 0.09 0.00 0.01 0.02 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.09 0.06 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 0.06 18 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.14 0.11 -0.07 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.18 0.08 -0.06 20 1 -0.06 -0.06 -0.13 0.00 -0.01 -0.02 0.00 0.00 0.00 21 1 -0.12 0.33 0.01 -0.23 -0.39 0.53 0.00 0.00 0.00 22 1 -0.24 -0.02 -0.21 0.43 0.18 0.51 0.00 0.00 0.00 23 1 0.09 -0.11 -0.10 -0.01 0.04 0.06 0.00 0.00 0.00 24 1 -0.09 -0.16 0.02 0.02 0.05 -0.03 0.00 0.00 0.00 25 1 0.34 -0.31 -0.26 0.05 -0.04 -0.04 0.00 0.00 0.00 26 1 -0.05 -0.01 0.01 0.01 0.00 0.00 0.09 -0.09 0.07 27 1 -0.04 -0.01 0.01 0.01 0.00 0.00 0.09 -0.10 0.07 28 1 -0.03 -0.04 0.03 0.00 0.01 0.00 -0.09 -0.50 0.33 29 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.36 -0.46 0.32 30 1 -0.07 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 31 1 -0.07 -0.08 -0.07 -0.01 -0.01 -0.01 0.00 0.00 0.00 32 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.12 -0.17 -0.08 -0.01 -0.04 -0.02 0.01 0.01 0.00 34 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.13 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 76 77 78 A A A Frequencies -- 1515.6332 1548.2458 1614.9108 Red. masses -- 2.8218 1.1833 1.3298 Frc consts -- 3.8191 1.6712 2.0434 IR Inten -- 4.8256 494.6709 669.5726 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.05 2 8 0.01 0.03 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 3 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 7 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 7 0.00 0.00 0.00 -0.03 0.02 0.02 -0.01 0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.02 0.01 0.03 0.02 0.05 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 -0.03 -0.06 -0.01 -0.04 -0.12 11 6 0.04 -0.01 0.01 0.00 0.02 -0.01 0.01 0.01 0.00 12 6 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 13 6 -0.08 -0.15 0.10 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.12 0.13 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 16 6 0.17 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.18 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.28 0.12 0.25 0.23 0.09 0.12 21 1 -0.01 -0.01 0.03 0.00 0.01 0.00 0.03 -0.01 -0.03 22 1 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.01 25 1 0.01 -0.01 0.00 0.12 -0.08 -0.06 0.13 -0.08 -0.05 26 1 -0.55 -0.11 0.06 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.56 -0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.20 -0.26 0.17 0.00 0.01 0.00 0.00 0.00 0.00 29 1 -0.22 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.11 0.05 -0.13 -0.17 0.30 -0.18 31 1 0.00 0.00 0.01 0.03 0.00 0.18 -0.32 -0.30 -0.35 32 8 0.00 0.00 0.00 -0.03 -0.02 0.00 0.03 0.00 0.04 33 1 0.01 0.01 0.01 0.69 0.32 0.22 -0.35 0.23 -0.25 34 8 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.01 -0.03 -0.01 35 1 0.00 0.00 -0.01 0.12 0.24 -0.20 -0.16 0.29 0.24 79 80 81 A A A Frequencies -- 1665.7123 1685.1391 1686.7889 Red. masses -- 2.2647 7.2489 7.2770 Frc consts -- 3.7022 12.1281 12.1990 IR Inten -- 707.9907 23.1791 8.6536 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.04 -0.09 0.00 0.00 0.00 -0.01 0.01 0.02 2 8 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.03 0.02 3 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.02 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 6 7 0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.07 -0.03 -0.11 0.00 0.00 0.00 0.00 0.01 0.02 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.08 0.25 0.00 0.00 -0.01 0.00 -0.02 -0.04 11 6 0.00 0.02 -0.01 0.06 0.02 -0.01 0.06 0.02 -0.01 12 6 -0.01 0.01 0.00 -0.06 -0.01 0.00 0.05 0.01 -0.01 13 6 -0.02 0.01 -0.01 -0.34 0.04 -0.03 -0.20 0.27 -0.19 14 6 0.00 -0.02 0.01 0.29 0.13 -0.08 -0.08 -0.32 0.21 15 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 0.00 0.37 0.03 -0.01 0.08 -0.13 0.09 17 6 0.00 0.01 -0.01 -0.35 -0.09 0.05 0.04 0.15 -0.10 18 6 0.00 0.01 -0.01 -0.15 -0.07 0.05 0.02 0.26 -0.17 19 6 0.01 -0.01 0.01 0.18 -0.03 0.02 0.12 -0.23 0.16 20 1 0.30 0.05 -0.03 0.01 0.00 0.03 0.00 0.01 0.07 21 1 -0.05 0.01 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.24 0.14 0.09 0.01 0.00 0.00 0.04 -0.02 -0.02 26 1 -0.01 -0.01 0.01 -0.40 -0.11 0.06 0.00 -0.17 0.12 27 1 0.00 0.01 -0.01 0.42 0.03 -0.01 -0.09 0.16 -0.11 28 1 -0.01 -0.01 0.01 -0.09 0.12 -0.09 -0.20 -0.26 0.17 29 1 -0.02 0.01 -0.01 0.03 0.15 -0.10 -0.30 0.17 -0.12 30 1 -0.09 0.31 -0.26 0.01 -0.04 0.03 0.02 -0.09 0.07 31 1 -0.23 -0.15 -0.40 0.03 0.03 0.05 0.05 0.05 0.12 32 8 0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.06 0.49 0.14 -0.04 -0.05 -0.02 -0.10 -0.09 -0.05 34 8 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.17 0.02 -0.02 0.01 0.03 -0.04 0.04 0.05 82 83 84 A A A Frequencies -- 1705.9104 1775.5192 1790.6420 Red. masses -- 1.1326 8.1102 9.4123 Frc consts -- 1.9420 15.0637 17.7812 IR Inten -- 477.2397 975.5923 835.8976 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.02 -0.01 -0.02 2 8 0.00 -0.02 0.01 -0.06 -0.28 0.19 0.01 0.02 -0.01 3 8 0.01 -0.01 0.00 0.11 -0.14 0.08 0.00 0.00 0.00 4 8 0.01 0.00 0.00 -0.02 0.01 0.00 -0.41 0.13 -0.03 5 7 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 6 7 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.01 7 6 -0.02 0.00 -0.03 0.02 0.00 0.01 0.01 -0.01 0.01 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.03 10 6 0.02 0.01 0.04 -0.02 0.00 -0.03 -0.05 0.03 0.02 11 6 0.00 0.03 -0.02 0.12 0.46 -0.32 -0.01 -0.03 0.02 12 6 -0.01 0.01 0.00 -0.19 0.19 -0.12 0.00 0.00 0.00 13 6 0.01 -0.01 0.01 0.01 -0.07 0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.03 -0.01 0.01 0.67 -0.19 0.08 16 6 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 20 1 0.36 0.10 0.40 -0.21 -0.14 -0.09 0.11 0.01 0.14 21 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.00 -0.03 -0.01 22 1 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.03 -0.01 0.01 23 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.01 24 1 0.00 0.00 0.00 0.01 0.00 0.01 0.21 0.03 0.11 25 1 -0.03 0.02 0.01 0.03 -0.01 -0.01 0.30 -0.22 -0.18 26 1 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.01 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 29 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.09 -0.25 0.19 -0.07 0.08 -0.02 -0.01 0.00 0.01 31 1 0.14 0.20 0.36 -0.01 -0.09 -0.26 0.02 -0.02 -0.02 32 8 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 0.01 0.00 33 1 -0.35 -0.10 -0.07 0.14 -0.34 -0.05 0.03 -0.13 0.01 34 8 0.00 -0.03 -0.03 0.00 0.04 0.01 -0.01 0.00 -0.01 35 1 -0.15 0.42 0.24 0.04 -0.33 -0.02 -0.01 0.12 0.01 85 86 87 A A A Frequencies -- 1832.5976 1867.3203 2693.9831 Red. masses -- 1.0909 9.5349 1.0891 Frc consts -- 2.1587 19.5887 4.6568 IR Inten -- 252.2861 221.0504 1551.4339 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 2 8 0.00 0.00 0.00 0.03 0.16 -0.11 0.00 0.00 0.00 3 8 -0.02 0.02 -0.01 0.20 -0.27 0.17 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 6 7 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.05 -0.29 0.20 0.00 0.00 0.00 12 6 0.03 -0.03 0.02 -0.35 0.44 -0.27 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.00 0.00 0.00 15 6 -0.01 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.06 0.00 0.42 0.05 0.06 0.27 0.09 -0.20 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 25 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 26 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 30 1 -0.10 0.09 0.00 -0.05 0.05 0.00 0.00 -0.02 -0.03 31 1 0.02 -0.11 -0.42 0.01 -0.06 -0.21 -0.30 0.86 -0.30 32 8 0.00 0.02 0.02 0.00 0.01 0.01 0.02 -0.06 0.01 33 1 0.26 -0.72 0.02 0.12 -0.35 0.01 -0.03 0.00 0.16 34 8 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 35 1 0.01 0.13 -0.04 0.00 0.15 -0.03 0.01 0.01 0.00 88 89 90 A A A Frequencies -- 2823.0697 3031.0382 3058.9964 Red. masses -- 1.0720 1.0712 1.0649 Frc consts -- 5.0339 5.7985 5.8713 IR Inten -- 3103.1407 85.4079 18.0944 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 -0.05 0.06 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.07 0.01 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.35 0.89 0.04 0.01 -0.04 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 -0.01 -0.19 -0.11 -0.13 -0.10 -0.06 -0.08 22 1 0.02 0.03 -0.02 0.45 0.65 -0.54 0.05 0.07 -0.05 23 1 0.00 0.00 0.00 -0.07 -0.11 0.06 0.45 0.68 -0.38 24 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.20 0.12 0.30 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.08 0.21 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 32 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.03 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3112.4424 3137.7897 3204.1681 Red. masses -- 1.0943 1.0990 1.0877 Frc consts -- 6.2457 6.3750 6.5793 IR Inten -- 28.7794 26.0670 0.7395 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.05 -0.01 -0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.02 20 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.69 0.39 0.53 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.11 0.16 -0.15 -0.03 -0.05 0.04 0.00 0.00 0.00 23 1 0.04 0.07 -0.04 -0.18 -0.29 0.15 0.00 0.00 0.00 24 1 -0.04 0.03 0.06 -0.48 0.33 0.72 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.21 0.14 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.22 0.15 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.16 -0.13 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.36 -0.23 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3214.4178 3222.9537 3228.2545 Red. masses -- 1.0911 1.0954 1.0986 Frc consts -- 6.6423 6.7037 6.7459 IR Inten -- 4.3614 10.5790 16.4222 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.03 0.02 0.01 -0.05 0.03 -0.01 0.04 -0.03 17 6 -0.01 0.04 -0.02 0.01 -0.05 0.03 0.01 -0.03 0.02 18 6 -0.04 0.01 -0.01 0.02 0.00 0.00 -0.04 0.01 -0.01 19 6 -0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.03 -0.02 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.09 0.40 -0.27 -0.11 0.51 -0.35 0.09 -0.44 0.30 27 1 0.09 -0.41 0.28 -0.12 0.54 -0.37 -0.08 0.37 -0.25 28 1 0.49 -0.14 0.10 -0.21 0.05 -0.04 0.49 -0.13 0.10 29 1 0.37 0.26 -0.17 0.24 0.16 -0.10 0.37 0.26 -0.17 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 3633.5748 3647.0204 3903.8337 Red. masses -- 1.0773 1.0606 1.0653 Frc consts -- 8.3803 8.3115 9.5653 IR Inten -- 79.3080 474.9942 159.3901 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.04 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.04 -0.05 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.58 0.26 0.77 0.01 0.00 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.38 0.66 0.64 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 32 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.04 33 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 0.05 0.00 0.03 0.00 0.00 0.00 35 1 0.01 0.00 0.01 -0.80 0.04 -0.59 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 1 and mass 1.00783 Molecular mass: 294.08519 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3290.911958635.623999850.73923 X 0.99996 0.00682 -0.00491 Y -0.00669 0.99967 0.02476 Z 0.00508 -0.02473 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02632 0.01003 0.00879 Rotational constants (GHZ): 0.54840 0.20899 0.18321 1 imaginary frequencies ignored. Zero-point vibrational energy 696855.7 (Joules/Mol) 166.55250 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.44 46.78 55.95 92.13 134.85 (Kelvin) 177.85 192.33 201.05 216.47 247.06 256.79 278.32 322.23 347.76 404.02 482.05 533.63 550.49 580.07 617.03 627.16 657.56 680.95 689.75 742.50 779.27 794.97 850.14 860.62 873.06 890.20 934.25 995.31 1016.77 1023.32 1042.30 1051.67 1074.88 1094.10 1118.27 1150.12 1171.23 1184.17 1239.05 1302.97 1330.00 1373.18 1436.12 1444.38 1455.67 1495.33 1499.04 1502.74 1588.00 1597.67 1614.81 1640.45 1707.27 1722.66 1726.85 1744.74 1762.67 1819.62 1893.31 1897.53 1958.76 1976.91 2007.10 2036.19 2056.42 2095.33 2105.97 2146.16 2177.22 2180.66 2227.58 2323.49 2396.59 2424.54 2426.91 2454.42 2554.57 2576.33 2636.70 2686.65 3876.04 4061.76 4360.98 4401.21 4478.10 4514.57 4610.08 4624.82 4637.11 4644.73 5227.90 5247.24 5616.74 Zero-point correction= 0.265418 (Hartree/Particle) Thermal correction to Energy= 0.284073 Thermal correction to Enthalpy= 0.285017 Thermal correction to Gibbs Free Energy= 0.217566 Sum of electronic and zero-point Energies= -1064.403225 Sum of electronic and thermal Energies= -1064.384571 Sum of electronic and thermal Enthalpies= -1064.383627 Sum of electronic and thermal Free Energies= -1064.451078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 178.258 71.715 141.964 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.933 Rotational 0.889 2.981 33.992 Vibrational 176.481 65.753 65.038 Vibration 1 0.593 1.984 5.910 Vibration 2 0.594 1.983 5.670 Vibration 3 0.594 1.981 5.315 Vibration 4 0.597 1.971 4.329 Vibration 5 0.603 1.954 3.581 Vibration 6 0.610 1.929 3.043 Vibration 7 0.613 1.920 2.892 Vibration 8 0.615 1.914 2.807 Vibration 9 0.618 1.902 2.666 Vibration 10 0.626 1.877 2.417 Vibration 11 0.629 1.869 2.344 Vibration 12 0.635 1.849 2.195 Vibration 13 0.649 1.805 1.927 Vibration 14 0.658 1.776 1.790 Vibration 15 0.680 1.709 1.529 Vibration 16 0.716 1.606 1.236 Vibration 17 0.743 1.532 1.076 Vibration 18 0.752 1.507 1.029 Vibration 19 0.769 1.463 0.951 Vibration 20 0.790 1.407 0.862 Vibration 21 0.796 1.392 0.840 Vibration 22 0.815 1.345 0.775 Vibration 23 0.830 1.309 0.728 Vibration 24 0.836 1.296 0.712 Vibration 25 0.871 1.214 0.619 Vibration 26 0.897 1.158 0.562 Vibration 27 0.908 1.134 0.539 Vibration 28 0.948 1.051 0.466 Vibration 29 0.956 1.036 0.453 Vibration 30 0.966 1.017 0.438 Vibration 31 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.845325-100 -100.072976 -230.426543 Total V=0 0.102497D+23 22.010709 50.681531 Vib (Bot) 0.711989-115 -115.147527 -265.136979 Vib (Bot) 1 0.718951D+01 0.856699 1.972623 Vib (Bot) 2 0.636671D+01 0.803915 1.851082 Vib (Bot) 3 0.532065D+01 0.725964 1.671595 Vib (Bot) 4 0.322339D+01 0.508313 1.170434 Vib (Bot) 5 0.219230D+01 0.340900 0.784951 Vib (Bot) 6 0.165180D+01 0.217957 0.501864 Vib (Bot) 7 0.152365D+01 0.182884 0.421106 Vib (Bot) 8 0.145522D+01 0.162928 0.375156 Vib (Bot) 9 0.134753D+01 0.129539 0.298275 Vib (Bot) 10 0.117294D+01 0.069275 0.159511 Vib (Bot) 11 0.112595D+01 0.051520 0.118629 Vib (Bot) 12 0.103332D+01 0.014233 0.032773 Vib (Bot) 13 0.881722D+00 -0.054668 -0.125878 Vib (Bot) 14 0.810605D+00 -0.091191 -0.209975 Vib (Bot) 15 0.684373D+00 -0.164707 -0.379253 Vib (Bot) 16 0.555943D+00 -0.254969 -0.587089 Vib (Bot) 17 0.490572D+00 -0.309297 -0.712183 Vib (Bot) 18 0.471692D+00 -0.326341 -0.751429 Vib (Bot) 19 0.441057D+00 -0.355505 -0.818581 Vib (Bot) 20 0.406644D+00 -0.390786 -0.899817 Vib (Bot) 21 0.397875D+00 -0.400253 -0.921617 Vib (Bot) 22 0.373078D+00 -0.428200 -0.985968 Vib (Bot) 23 0.355401D+00 -0.449281 -1.034509 Vib (Bot) 24 0.349042D+00 -0.457122 -1.052563 Vib (Bot) 25 0.313904D+00 -0.503204 -1.158669 Vib (Bot) 26 0.292071D+00 -0.534512 -1.230760 Vib (Bot) 27 0.283331D+00 -0.547706 -1.261140 Vib (Bot) 28 0.255078D+00 -0.593327 -1.366186 Vib (Bot) 29 0.250105D+00 -0.601878 -1.385876 Vib (Bot) 30 0.244351D+00 -0.611986 -1.409150 Vib (Bot) 31 0.236681D+00 -0.625837 -1.441044 Vib (V=0) 0.863293D+07 6.936158 15.971095 Vib (V=0) 1 0.770687D+01 0.886878 2.042112 Vib (V=0) 2 0.688631D+01 0.837987 1.929535 Vib (V=0) 3 0.584409D+01 0.766717 1.765430 Vib (V=0) 4 0.376194D+01 0.575412 1.324935 Vib (V=0) 5 0.274859D+01 0.439111 1.011090 Vib (V=0) 6 0.222581D+01 0.347489 0.800123 Vib (V=0) 7 0.210359D+01 0.322961 0.743644 Vib (V=0) 8 0.203872D+01 0.309358 0.712322 Vib (V=0) 9 0.193730D+01 0.287198 0.661297 Vib (V=0) 10 0.177506D+01 0.249213 0.573835 Vib (V=0) 11 0.173198D+01 0.238542 0.549264 Vib (V=0) 12 0.164793D+01 0.216939 0.499520 Vib (V=0) 13 0.151362D+01 0.180018 0.414507 Vib (V=0) 14 0.145241D+01 0.162088 0.373222 Vib (V=0) 15 0.134756D+01 0.129550 0.298299 Vib (V=0) 16 0.124771D+01 0.096114 0.221311 Vib (V=0) 17 0.120047D+01 0.079352 0.182715 Vib (V=0) 18 0.118738D+01 0.074590 0.171751 Vib (V=0) 19 0.116673D+01 0.066971 0.154206 Vib (V=0) 20 0.114448D+01 0.058610 0.134954 Vib (V=0) 21 0.113899D+01 0.056519 0.130140 Vib (V=0) 22 0.112385D+01 0.050708 0.116759 Vib (V=0) 23 0.111344D+01 0.046667 0.107455 Vib (V=0) 24 0.110978D+01 0.045236 0.104161 Vib (V=0) 25 0.109037D+01 0.037573 0.086516 Vib (V=0) 26 0.107906D+01 0.033044 0.076086 Vib (V=0) 27 0.107470D+01 0.031286 0.072038 Vib (V=0) 28 0.106131D+01 0.025841 0.059501 Vib (V=0) 29 0.105906D+01 0.024922 0.057385 Vib (V=0) 30 0.105651D+01 0.023875 0.054974 Vib (V=0) 31 0.105319D+01 0.022506 0.051822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.198228D+09 8.297165 19.104928 Rotational 0.598943D+07 6.777386 15.605508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000718 -0.000000263 0.000002564 2 8 0.000002120 0.000007179 -0.000005018 3 8 0.000000812 -0.000000906 0.000000135 4 8 0.000002189 0.000000827 0.000002554 5 7 0.000001168 0.000002440 -0.000002363 6 7 0.000000106 0.000001855 0.000001946 7 6 0.000003765 0.000004776 0.000000462 8 6 0.000000136 0.000000619 0.000000518 9 6 0.000000272 0.000000988 0.000001322 10 6 -0.000001732 -0.000002003 -0.000002111 11 6 -0.000000709 -0.000007552 0.000004282 12 6 -0.000001316 -0.000001835 0.000001087 13 6 0.000000290 -0.000000258 -0.000001425 14 6 0.000000410 -0.000001349 -0.000001480 15 6 -0.000000073 0.000002466 0.000001325 16 6 -0.000000036 -0.000000841 -0.000002102 17 6 0.000000206 -0.000001783 -0.000001822 18 6 -0.000000144 -0.000001595 -0.000002679 19 6 -0.000000207 -0.000001932 -0.000002664 20 1 -0.000006485 0.000019745 0.000004643 21 1 0.000001432 0.000001404 -0.000000032 22 1 0.000001398 0.000001317 0.000001574 23 1 0.000001198 0.000000808 0.000000662 24 1 0.000002011 0.000001841 0.000001292 25 1 -0.000000941 0.000000930 0.000001992 26 1 0.000000103 -0.000001066 -0.000001750 27 1 0.000000165 -0.000001523 -0.000002274 28 1 0.000000096 -0.000002036 -0.000003079 29 1 0.000000109 -0.000002251 -0.000003304 30 1 -0.000000462 -0.000000494 0.000001158 31 1 -0.000012950 0.000029235 -0.000005957 32 8 0.000003820 -0.000028335 0.000010581 33 1 -0.000002112 0.000001641 0.000005234 34 8 0.000010096 -0.000020950 -0.000002286 35 1 -0.000004017 -0.000001099 -0.000002984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029235 RMS 0.000005708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030172 RMS 0.000002888 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01431 0.00076 0.00158 0.00205 0.00345 Eigenvalues --- 0.00548 0.00675 0.00718 0.00813 0.00941 Eigenvalues --- 0.00988 0.01266 0.01409 0.01481 0.01665 Eigenvalues --- 0.01782 0.01788 0.01853 0.02049 0.02359 Eigenvalues --- 0.02430 0.02583 0.02619 0.02751 0.02883 Eigenvalues --- 0.03025 0.03074 0.03372 0.03930 0.04010 Eigenvalues --- 0.04072 0.04100 0.04340 0.04690 0.04755 Eigenvalues --- 0.05244 0.05321 0.06630 0.06725 0.07202 Eigenvalues --- 0.07470 0.07651 0.08401 0.08441 0.10156 Eigenvalues --- 0.10573 0.10727 0.10829 0.12093 0.12389 Eigenvalues --- 0.14318 0.15416 0.16001 0.16340 0.17708 Eigenvalues --- 0.19007 0.19462 0.20612 0.20842 0.22166 Eigenvalues --- 0.22488 0.23062 0.23727 0.24319 0.26052 Eigenvalues --- 0.26527 0.26937 0.27508 0.28899 0.30199 Eigenvalues --- 0.30863 0.32776 0.32878 0.33380 0.33722 Eigenvalues --- 0.34085 0.34318 0.34732 0.36283 0.36343 Eigenvalues --- 0.36399 0.36605 0.36628 0.38466 0.39185 Eigenvalues --- 0.40361 0.41048 0.42110 0.47176 0.47450 Eigenvalues --- 0.48304 0.48867 0.52061 0.54820 0.58126 Eigenvalues --- 0.64255 0.82301 0.84709 0.89135 Eigenvectors required to have negative eigenvalues: R36 R37 R14 R2 R35 1 -0.59282 0.50573 0.39691 -0.36880 0.11517 R33 A56 A58 A65 D5 1 -0.10425 -0.10057 -0.06782 -0.05929 0.05488 Angle between quadratic step and forces= 77.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017648 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38401 0.00000 0.00000 0.00000 0.00000 2.38401 R2 2.85796 0.00000 0.00000 0.00021 0.00021 2.85817 R3 2.29662 0.00001 0.00000 0.00002 0.00002 2.29664 R4 2.27175 0.00000 0.00000 0.00000 0.00000 2.27174 R5 2.29661 0.00000 0.00000 0.00000 0.00000 2.29662 R6 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R7 2.62230 0.00000 0.00000 -0.00001 -0.00001 2.62229 R8 2.67116 0.00000 0.00000 0.00002 0.00002 2.67118 R9 2.65780 0.00000 0.00000 0.00002 0.00002 2.65781 R10 2.59913 0.00000 0.00000 0.00000 0.00000 2.59912 R11 1.90993 0.00000 0.00000 0.00000 0.00000 1.90992 R12 2.87433 0.00000 0.00000 -0.00001 -0.00001 2.87432 R13 2.64137 0.00000 0.00000 -0.00001 -0.00001 2.64135 R14 3.48623 0.00000 0.00000 0.00013 0.00013 3.48636 R15 2.88763 0.00000 0.00000 0.00000 0.00000 2.88763 R16 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R17 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R18 2.85439 0.00000 0.00000 0.00001 0.00001 2.85440 R19 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 R20 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 R21 2.80887 0.00000 0.00000 0.00000 0.00000 2.80887 R22 2.80880 0.00000 0.00000 0.00000 0.00000 2.80880 R23 2.61991 0.00000 0.00000 0.00000 0.00000 2.61991 R24 2.60873 0.00000 0.00000 0.00000 0.00000 2.60873 R25 2.60867 0.00000 0.00000 0.00000 0.00000 2.60867 R26 2.63739 0.00000 0.00000 0.00000 0.00000 2.63740 R27 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R28 2.63759 0.00000 0.00000 0.00000 0.00000 2.63760 R29 2.04668 0.00000 0.00000 0.00000 0.00000 2.04668 R30 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R31 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R32 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R33 1.92393 -0.00002 0.00000 -0.00009 -0.00009 1.92384 R34 1.81611 0.00000 0.00000 0.00001 0.00001 1.81612 R35 1.93439 -0.00003 0.00000 -0.00012 -0.00012 1.93427 R36 2.35096 0.00000 0.00000 -0.00009 -0.00009 2.35088 R37 2.20773 0.00001 0.00000 0.00012 0.00012 2.20785 R38 1.84554 0.00001 0.00000 0.00002 0.00002 1.84556 A1 2.01401 0.00000 0.00000 0.00005 0.00005 2.01406 A2 2.21139 0.00000 0.00000 -0.00001 -0.00001 2.21138 A3 2.12909 0.00000 0.00000 0.00001 0.00001 2.12910 A4 1.93361 0.00000 0.00000 0.00000 0.00000 1.93360 A5 2.19631 0.00000 0.00000 -0.00001 -0.00001 2.19630 A6 2.02315 0.00000 0.00000 0.00000 0.00000 2.02314 A7 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A8 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 A9 2.01169 0.00000 0.00000 0.00000 0.00000 2.01169 A10 1.80590 0.00000 0.00000 -0.00006 -0.00006 1.80584 A11 2.07640 0.00000 0.00000 0.00001 0.00001 2.07640 A12 1.85719 0.00000 0.00000 0.00009 0.00009 1.85728 A13 1.55576 0.00000 0.00000 -0.00006 -0.00006 1.55570 A14 1.94021 0.00000 0.00000 -0.00001 -0.00001 1.94020 A15 1.90506 0.00000 0.00000 0.00001 0.00001 1.90507 A16 1.94343 0.00000 0.00000 0.00000 0.00000 1.94342 A17 1.91247 0.00000 0.00000 0.00001 0.00001 1.91248 A18 1.90325 0.00000 0.00000 0.00000 0.00000 1.90325 A19 1.85748 0.00000 0.00000 0.00000 0.00000 1.85748 A20 1.94784 0.00000 0.00000 -0.00001 -0.00001 1.94783 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.96767 0.00000 0.00000 0.00000 0.00000 1.96767 A23 1.85887 0.00000 0.00000 0.00000 0.00000 1.85888 A24 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A25 1.88751 0.00000 0.00000 0.00000 0.00000 1.88751 A26 2.02551 0.00000 0.00000 0.00000 0.00000 2.02551 A27 2.22682 0.00000 0.00000 0.00001 0.00001 2.22683 A28 2.02935 0.00000 0.00000 -0.00001 -0.00001 2.02934 A29 2.20757 0.00000 0.00000 -0.00001 -0.00001 2.20757 A30 2.21147 0.00000 0.00000 0.00000 0.00000 2.21147 A31 1.86412 0.00000 0.00000 0.00001 0.00001 1.86412 A32 2.17973 0.00000 0.00000 0.00000 0.00000 2.17973 A33 2.24836 0.00000 0.00000 0.00000 0.00000 2.24836 A34 1.85494 0.00000 0.00000 0.00000 0.00000 1.85494 A35 1.88834 0.00000 0.00000 0.00000 0.00000 1.88833 A36 2.27011 0.00000 0.00000 0.00000 0.00000 2.27012 A37 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A38 1.88188 0.00000 0.00000 0.00000 0.00000 1.88188 A39 2.27759 0.00000 0.00000 0.00000 0.00000 2.27759 A40 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A41 2.11583 0.00000 0.00000 0.00000 0.00000 2.11583 A42 2.16837 0.00000 0.00000 -0.00001 -0.00001 2.16836 A43 1.99860 0.00000 0.00000 0.00000 0.00000 1.99860 A44 2.04465 0.00000 0.00000 0.00000 0.00000 2.04465 A45 2.11812 0.00000 0.00000 0.00000 0.00000 2.11812 A46 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A47 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 A48 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A49 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A50 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A51 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A52 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A53 2.11410 0.00000 0.00000 0.00000 0.00000 2.11410 A54 2.08641 0.00000 0.00000 0.00000 0.00000 2.08640 A55 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A56 2.76042 0.00000 0.00000 -0.00011 -0.00011 2.76031 A57 1.88531 0.00000 0.00000 -0.00002 -0.00002 1.88529 A58 1.96459 0.00000 0.00000 -0.00006 -0.00006 1.96453 A59 1.77551 0.00000 0.00000 -0.00003 -0.00003 1.77549 A60 1.73315 0.00000 0.00000 0.00000 0.00000 1.73316 A61 1.73598 0.00000 0.00000 -0.00001 -0.00001 1.73597 A62 1.84314 0.00000 0.00000 0.00003 0.00003 1.84317 A63 3.04555 0.00000 0.00000 -0.00003 -0.00003 3.04552 A64 2.92704 0.00000 0.00000 0.00000 0.00000 2.92703 A65 3.37668 0.00000 0.00000 0.00003 0.00003 3.37672 A66 3.17700 0.00000 0.00000 0.00006 0.00006 3.17706 D1 2.30992 0.00000 0.00000 0.00026 0.00026 2.31018 D2 -0.76997 0.00000 0.00000 0.00026 0.00026 -0.76971 D3 -2.26471 0.00000 0.00000 -0.00012 -0.00012 -2.26483 D4 -0.24906 0.00000 0.00000 -0.00022 -0.00022 -0.24928 D5 -1.46359 0.00000 0.00000 0.00014 0.00014 -1.46345 D6 2.24108 0.00000 0.00000 0.00013 0.00013 2.24121 D7 0.57420 0.00000 0.00000 0.00022 0.00022 0.57442 D8 1.51981 0.00000 0.00000 0.00015 0.00015 1.51996 D9 -1.05870 0.00000 0.00000 0.00013 0.00013 -1.05857 D10 -2.72558 0.00000 0.00000 0.00022 0.00022 -2.72535 D11 -0.08777 0.00000 0.00000 0.00000 0.00000 -0.08777 D12 3.04659 0.00000 0.00000 0.00001 0.00001 3.04661 D13 -3.08596 0.00000 0.00000 0.00000 0.00000 -3.08596 D14 0.04840 0.00000 0.00000 0.00001 0.00001 0.04841 D15 0.05739 0.00000 0.00000 -0.00002 -0.00002 0.05737 D16 -3.06630 0.00000 0.00000 -0.00002 -0.00002 -3.06631 D17 3.06348 0.00000 0.00000 -0.00002 -0.00002 3.06346 D18 -0.06021 0.00000 0.00000 -0.00001 -0.00001 -0.06022 D19 2.70063 0.00000 0.00000 -0.00005 -0.00005 2.70058 D20 -0.49548 0.00000 0.00000 -0.00005 -0.00005 -0.49553 D21 -0.20377 0.00000 0.00000 0.00002 0.00002 -0.20376 D22 2.88330 0.00000 0.00000 0.00002 0.00002 2.88332 D23 -3.02073 0.00000 0.00000 0.00006 0.00006 -3.02067 D24 0.09201 0.00000 0.00000 0.00007 0.00007 0.09208 D25 -0.11845 0.00000 0.00000 0.00000 0.00000 -0.11845 D26 2.99430 0.00000 0.00000 0.00000 0.00000 2.99430 D27 -2.04337 0.00000 0.00000 0.00004 0.00004 -2.04333 D28 0.06824 0.00000 0.00000 0.00005 0.00005 0.06829 D29 2.11382 0.00000 0.00000 0.00005 0.00005 2.11388 D30 0.51372 0.00000 0.00000 0.00006 0.00006 0.51378 D31 2.62533 0.00000 0.00000 0.00007 0.00007 2.62540 D32 -1.61227 0.00000 0.00000 0.00007 0.00007 -1.61220 D33 2.23015 0.00000 0.00000 0.00005 0.00005 2.23019 D34 -1.94143 0.00000 0.00000 0.00006 0.00006 -1.94138 D35 0.10415 0.00000 0.00000 0.00006 0.00006 0.10421 D36 -0.49017 0.00000 0.00000 0.00000 0.00000 -0.49017 D37 2.71324 0.00000 0.00000 0.00000 0.00000 2.71324 D38 -3.05852 0.00000 0.00000 -0.00002 -0.00002 -3.05854 D39 0.14489 0.00000 0.00000 -0.00002 -0.00002 0.14487 D40 1.33383 0.00000 0.00000 -0.00009 -0.00009 1.33374 D41 -1.74594 0.00000 0.00000 -0.00009 -0.00009 -1.74604 D42 0.23845 0.00000 0.00000 -0.00039 -0.00039 0.23805 D43 2.40550 0.00000 0.00000 -0.00037 -0.00037 2.40512 D44 -1.78268 0.00000 0.00000 -0.00037 -0.00037 -1.78306 D45 -0.87555 0.00000 0.00000 -0.00003 -0.00003 -0.87559 D46 1.18016 0.00000 0.00000 -0.00003 -0.00003 1.18013 D47 -2.99878 0.00000 0.00000 -0.00002 -0.00002 -2.99880 D48 -2.98280 0.00000 0.00000 -0.00004 -0.00004 -2.98284 D49 -0.92709 0.00000 0.00000 -0.00004 -0.00004 -0.92713 D50 1.17716 0.00000 0.00000 -0.00003 -0.00003 1.17713 D51 1.27367 0.00000 0.00000 -0.00005 -0.00005 1.27362 D52 -2.95381 0.00000 0.00000 -0.00004 -0.00004 -2.95385 D53 -0.84956 0.00000 0.00000 -0.00004 -0.00004 -0.84959 D54 -2.57032 0.00000 0.00000 -0.00002 -0.00002 -2.57034 D55 0.60112 0.00000 0.00000 -0.00002 -0.00002 0.60109 D56 1.62416 0.00000 0.00000 -0.00002 -0.00002 1.62413 D57 -1.48760 0.00000 0.00000 -0.00003 -0.00003 -1.48762 D58 -0.39913 0.00000 0.00000 -0.00002 -0.00002 -0.39915 D59 2.77231 0.00000 0.00000 -0.00003 -0.00003 2.77228 D60 3.11802 0.00000 0.00000 0.00002 0.00002 3.11803 D61 -0.03193 0.00000 0.00000 0.00000 0.00000 -0.03193 D62 -0.01632 0.00000 0.00000 0.00000 0.00000 -0.01632 D63 3.11692 0.00000 0.00000 -0.00002 -0.00002 3.11690 D64 -3.07433 0.00000 0.00000 0.00002 0.00002 -3.07431 D65 0.05151 0.00000 0.00000 0.00003 0.00003 0.05154 D66 0.04841 0.00000 0.00000 0.00002 0.00002 0.04843 D67 -3.10893 0.00000 0.00000 0.00002 0.00002 -3.10891 D68 -0.01992 0.00000 0.00000 -0.00001 -0.00001 -0.01993 D69 3.13575 0.00000 0.00000 -0.00002 -0.00002 3.13573 D70 3.12919 0.00000 0.00000 0.00001 0.00001 3.12919 D71 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D72 -3.13237 0.00000 0.00000 0.00002 0.00002 -3.13235 D73 0.00933 0.00000 0.00000 0.00002 0.00002 0.00935 D74 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 -3.12632 0.00000 0.00000 -0.00001 -0.00001 -3.12633 D77 0.01548 0.00000 0.00000 -0.00001 -0.00001 0.01547 D78 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D79 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D80 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D81 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D82 3.14084 0.00000 0.00000 0.00000 0.00000 3.14085 D83 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D84 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D85 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D86 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14022 D87 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D88 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D89 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14052 D90 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D91 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D92 0.90109 0.00000 0.00000 0.00023 0.00023 0.90133 D93 -0.97822 0.00000 0.00000 0.00021 0.00021 -0.97801 D94 2.20704 0.00000 0.00000 -0.00006 -0.00006 2.20698 D95 -2.31862 0.00000 0.00000 -0.00006 -0.00006 -2.31868 D96 0.21855 0.00000 0.00000 0.00001 0.00001 0.21857 D97 1.97608 0.00000 0.00000 0.00001 0.00001 1.97609 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-4.745029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.2616 -DE/DX = 0.0 ! ! R2 R(1,31) 1.5124 -DE/DX = 0.0 ! ! R3 R(2,11) 1.2153 -DE/DX = 0.0 ! ! R4 R(3,12) 1.2022 -DE/DX = 0.0 ! ! R5 R(4,15) 1.2153 -DE/DX = 0.0 ! ! R6 R(5,7) 1.434 -DE/DX = 0.0 ! ! R7 R(5,11) 1.3877 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4135 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4064 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3754 -DE/DX = 0.0 ! ! R11 R(6,25) 1.0107 -DE/DX = 0.0 ! ! R12 R(7,8) 1.521 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3978 -DE/DX = 0.0 ! ! R14 R(7,20) 1.8448 -DE/DX = 0.0 ! ! R15 R(8,9) 1.5281 -DE/DX = 0.0 ! ! R16 R(8,21) 1.0915 -DE/DX = 0.0 ! ! R17 R(8,22) 1.0964 -DE/DX = 0.0 ! ! R18 R(9,15) 1.5105 -DE/DX = 0.0 ! ! R19 R(9,23) 1.096 -DE/DX = 0.0 ! ! R20 R(9,24) 1.0901 -DE/DX = 0.0 ! ! R21 R(11,13) 1.4864 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4864 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3864 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3805 -DE/DX = 0.0 ! ! R25 R(14,17) 1.3804 -DE/DX = 0.0 ! ! R26 R(16,18) 1.3956 -DE/DX = 0.0 ! ! R27 R(16,26) 1.083 -DE/DX = 0.0 ! ! R28 R(17,19) 1.3958 -DE/DX = 0.0 ! ! R29 R(17,27) 1.0831 -DE/DX = 0.0 ! ! R30 R(18,19) 1.3943 -DE/DX = 0.0 ! ! R31 R(18,28) 1.0834 -DE/DX = 0.0 ! ! R32 R(19,29) 1.0834 -DE/DX = 0.0 ! ! R33 R(20,34) 1.0181 -DE/DX = 0.0 ! ! R34 R(30,32) 0.961 -DE/DX = 0.0 ! ! R35 R(31,32) 1.0236 -DE/DX = 0.0 ! ! R36 R(32,33) 1.2441 -DE/DX = 0.0 ! ! R37 R(33,34) 1.1683 -DE/DX = 0.0 ! ! R38 R(34,35) 0.9766 -DE/DX = 0.0 ! ! A1 A(10,1,31) 115.3945 -DE/DX = 0.0 ! ! A2 A(7,5,11) 126.7033 -DE/DX = 0.0 ! ! A3 A(7,5,12) 121.988 -DE/DX = 0.0 ! ! A4 A(11,5,12) 110.7875 -DE/DX = 0.0 ! ! A5 A(10,6,15) 125.8391 -DE/DX = 0.0 ! ! A6 A(10,6,25) 115.9177 -DE/DX = 0.0 ! ! A7 A(15,6,25) 116.9235 -DE/DX = 0.0 ! ! A8 A(5,7,8) 117.2615 -DE/DX = 0.0 ! ! A9 A(5,7,10) 115.2613 -DE/DX = 0.0 ! ! A10 A(5,7,20) 103.4704 -DE/DX = 0.0 ! ! A11 A(8,7,10) 118.9687 -DE/DX = 0.0 ! ! A12 A(8,7,20) 106.409 -DE/DX = 0.0 ! ! A13 A(10,7,20) 89.1386 -DE/DX = 0.0 ! ! A14 A(7,8,9) 111.1661 -DE/DX = 0.0 ! ! A15 A(7,8,21) 109.1521 -DE/DX = 0.0 ! ! A16 A(7,8,22) 111.3501 -DE/DX = 0.0 ! ! A17 A(9,8,21) 109.5766 -DE/DX = 0.0 ! ! A18 A(9,8,22) 109.0482 -DE/DX = 0.0 ! ! A19 A(21,8,22) 106.4255 -DE/DX = 0.0 ! ! A20 A(8,9,15) 111.6028 -DE/DX = 0.0 ! ! A21 A(8,9,23) 109.6777 -DE/DX = 0.0 ! ! A22 A(8,9,24) 112.7389 -DE/DX = 0.0 ! ! A23 A(15,9,23) 106.5055 -DE/DX = 0.0 ! ! A24 A(15,9,24) 107.9185 -DE/DX = 0.0 ! ! A25 A(23,9,24) 108.1463 -DE/DX = 0.0 ! ! A26 A(1,10,6) 116.053 -DE/DX = 0.0 ! ! A27 A(1,10,7) 127.5872 -DE/DX = 0.0 ! ! A28 A(6,10,7) 116.2732 -DE/DX = 0.0 ! ! A29 A(2,11,5) 126.4846 -DE/DX = 0.0 ! ! A30 A(2,11,13) 126.708 -DE/DX = 0.0 ! ! A31 A(5,11,13) 106.806 -DE/DX = 0.0 ! ! A32 A(3,12,5) 124.8892 -DE/DX = 0.0 ! ! A33 A(3,12,14) 128.8213 -DE/DX = 0.0 ! ! A34 A(5,12,14) 106.2802 -DE/DX = 0.0 ! ! A35 A(11,13,14) 108.1937 -DE/DX = 0.0 ! ! A36 A(11,13,16) 130.0679 -DE/DX = 0.0 ! ! A37 A(14,13,16) 121.7367 -DE/DX = 0.0 ! ! A38 A(12,14,13) 107.8237 -DE/DX = 0.0 ! ! A39 A(12,14,17) 130.4962 -DE/DX = 0.0 ! ! A40 A(13,14,17) 121.674 -DE/DX = 0.0 ! ! A41 A(4,15,6) 121.2279 -DE/DX = 0.0 ! ! A42 A(4,15,9) 124.2383 -DE/DX = 0.0 ! ! A43 A(6,15,9) 114.5114 -DE/DX = 0.0 ! ! A44 A(13,16,18) 117.1498 -DE/DX = 0.0 ! ! A45 A(13,16,26) 121.3592 -DE/DX = 0.0 ! ! A46 A(18,16,26) 121.491 -DE/DX = 0.0 ! ! A47 A(14,17,19) 117.179 -DE/DX = 0.0 ! ! A48 A(14,17,27) 121.3451 -DE/DX = 0.0 ! ! A49 A(19,17,27) 121.476 -DE/DX = 0.0 ! ! A50 A(16,18,19) 121.1314 -DE/DX = 0.0 ! ! A51 A(16,18,28) 119.5371 -DE/DX = 0.0 ! ! A52 A(19,18,28) 119.3315 -DE/DX = 0.0 ! ! A53 A(17,19,18) 121.129 -DE/DX = 0.0 ! ! A54 A(17,19,29) 119.5422 -DE/DX = 0.0 ! ! A55 A(18,19,29) 119.3287 -DE/DX = 0.0 ! ! A56 A(7,20,34) 158.1602 -DE/DX = 0.0 ! ! A57 A(30,32,31) 108.0202 -DE/DX = 0.0 ! ! A58 A(30,32,33) 112.5628 -DE/DX = 0.0 ! ! A59 A(31,32,33) 101.7295 -DE/DX = 0.0 ! ! A60 A(20,34,33) 99.3025 -DE/DX = 0.0 ! ! A61 A(20,34,35) 99.4644 -DE/DX = 0.0 ! ! A62 A(33,34,35) 105.6043 -DE/DX = 0.0 ! ! A63 L(1,31,32,2,-1) 174.4973 -DE/DX = 0.0 ! ! A64 L(32,33,34,3,-1) 167.7069 -DE/DX = 0.0 ! ! A65 L(1,31,32,2,-2) 193.4698 -DE/DX = 0.0 ! ! A66 L(32,33,34,3,-2) 182.0285 -DE/DX = 0.0 ! ! D1 D(31,1,10,6) 132.3485 -DE/DX = 0.0 ! ! D2 D(31,1,10,7) -44.1161 -DE/DX = 0.0 ! ! D3 D(10,1,32,30) -129.7585 -DE/DX = 0.0 ! ! D4 D(10,1,32,33) -14.27 -DE/DX = 0.0 ! ! D5 D(11,5,7,8) -83.8577 -DE/DX = 0.0 ! ! D6 D(11,5,7,10) 128.4045 -DE/DX = 0.0 ! ! D7 D(11,5,7,20) 32.8994 -DE/DX = 0.0 ! ! D8 D(12,5,7,8) 87.0788 -DE/DX = 0.0 ! ! D9 D(12,5,7,10) -60.659 -DE/DX = 0.0 ! ! D10 D(12,5,7,20) -156.1641 -DE/DX = 0.0 ! ! D11 D(7,5,11,2) -5.0287 -DE/DX = 0.0 ! ! D12 D(7,5,11,13) 174.557 -DE/DX = 0.0 ! ! D13 D(12,5,11,2) -176.8122 -DE/DX = 0.0 ! ! D14 D(12,5,11,13) 2.7734 -DE/DX = 0.0 ! ! D15 D(7,5,12,3) 3.2882 -DE/DX = 0.0 ! ! D16 D(7,5,12,14) -175.6858 -DE/DX = 0.0 ! ! D17 D(11,5,12,3) 175.5243 -DE/DX = 0.0 ! ! D18 D(11,5,12,14) -3.4498 -DE/DX = 0.0 ! ! D19 D(15,6,10,1) 154.7348 -DE/DX = 0.0 ! ! D20 D(15,6,10,7) -28.389 -DE/DX = 0.0 ! ! D21 D(25,6,10,1) -11.6753 -DE/DX = 0.0 ! ! D22 D(25,6,10,7) 165.2009 -DE/DX = 0.0 ! ! D23 D(10,6,15,4) -173.0752 -DE/DX = 0.0 ! ! D24 D(10,6,15,9) 5.2719 -DE/DX = 0.0 ! ! D25 D(25,6,15,4) -6.7864 -DE/DX = 0.0 ! ! D26 D(25,6,15,9) 171.5606 -DE/DX = 0.0 ! ! D27 D(5,7,8,9) -117.0763 -DE/DX = 0.0 ! ! D28 D(5,7,8,21) 3.9099 -DE/DX = 0.0 ! ! D29 D(5,7,8,22) 121.1132 -DE/DX = 0.0 ! ! D30 D(10,7,8,9) 29.4342 -DE/DX = 0.0 ! ! D31 D(10,7,8,21) 150.4204 -DE/DX = 0.0 ! ! D32 D(10,7,8,22) -92.3763 -DE/DX = 0.0 ! ! D33 D(20,7,8,9) 127.778 -DE/DX = 0.0 ! ! D34 D(20,7,8,21) -111.2359 -DE/DX = 0.0 ! ! D35 D(20,7,8,22) 5.9675 -DE/DX = 0.0 ! ! D36 D(5,7,10,1) -28.0848 -DE/DX = 0.0 ! ! D37 D(5,7,10,6) 155.4572 -DE/DX = 0.0 ! ! D38 D(8,7,10,1) -175.2404 -DE/DX = 0.0 ! ! D39 D(8,7,10,6) 8.3017 -DE/DX = 0.0 ! ! D40 D(20,7,10,1) 76.4228 -DE/DX = 0.0 ! ! D41 D(20,7,10,6) -100.0352 -DE/DX = 0.0 ! ! D42 D(5,7,20,34) 13.662 -DE/DX = 0.0 ! ! D43 D(8,7,20,34) 137.8249 -DE/DX = 0.0 ! ! D44 D(10,7,20,34) -102.1403 -DE/DX = 0.0 ! ! D45 D(7,8,9,15) -50.1655 -DE/DX = 0.0 ! ! D46 D(7,8,9,23) 67.618 -DE/DX = 0.0 ! ! D47 D(7,8,9,24) -171.8172 -DE/DX = 0.0 ! ! D48 D(21,8,9,15) -170.902 -DE/DX = 0.0 ! ! D49 D(21,8,9,23) -53.1185 -DE/DX = 0.0 ! ! D50 D(21,8,9,24) 67.4462 -DE/DX = 0.0 ! ! D51 D(22,8,9,15) 72.9756 -DE/DX = 0.0 ! ! D52 D(22,8,9,23) -169.2408 -DE/DX = 0.0 ! ! D53 D(22,8,9,24) -48.6761 -DE/DX = 0.0 ! ! D54 D(8,9,15,4) -147.2683 -DE/DX = 0.0 ! ! D55 D(8,9,15,6) 34.4415 -DE/DX = 0.0 ! ! D56 D(23,9,15,4) 93.0573 -DE/DX = 0.0 ! ! D57 D(23,9,15,6) -85.2329 -DE/DX = 0.0 ! ! D58 D(24,9,15,4) -22.8682 -DE/DX = 0.0 ! ! D59 D(24,9,15,6) 158.8416 -DE/DX = 0.0 ! ! D60 D(2,11,13,14) 178.6493 -DE/DX = 0.0 ! ! D61 D(2,11,13,16) -1.8293 -DE/DX = 0.0 ! ! D62 D(5,11,13,14) -0.9352 -DE/DX = 0.0 ! ! D63 D(5,11,13,16) 178.5863 -DE/DX = 0.0 ! ! D64 D(3,12,14,13) -176.1462 -DE/DX = 0.0 ! ! D65 D(3,12,14,17) 2.9513 -DE/DX = 0.0 ! ! D66 D(5,12,14,13) 2.7737 -DE/DX = 0.0 ! ! D67 D(5,12,14,17) -178.1288 -DE/DX = 0.0 ! ! D68 D(11,13,14,12) -1.1414 -DE/DX = 0.0 ! ! D69 D(11,13,14,17) 179.665 -DE/DX = 0.0 ! ! D70 D(16,13,14,12) 179.2892 -DE/DX = 0.0 ! ! D71 D(16,13,14,17) 0.0956 -DE/DX = 0.0 ! ! D72 D(11,13,16,18) -179.4718 -DE/DX = 0.0 ! ! D73 D(11,13,16,26) 0.5344 -DE/DX = 0.0 ! ! D74 D(14,13,16,18) -0.0064 -DE/DX = 0.0 ! ! D75 D(14,13,16,26) 179.9999 -DE/DX = 0.0 ! ! D76 D(12,14,17,19) -179.1252 -DE/DX = 0.0 ! ! D77 D(12,14,17,27) 0.8867 -DE/DX = 0.0 ! ! D78 D(13,14,17,19) -0.1347 -DE/DX = 0.0 ! ! D79 D(13,14,17,27) 179.8772 -DE/DX = 0.0 ! ! D80 D(13,16,18,19) -0.0367 -DE/DX = 0.0 ! ! D81 D(13,16,18,28) 179.9989 -DE/DX = 0.0 ! ! D82 D(26,16,18,19) 179.9571 -DE/DX = 0.0 ! ! D83 D(26,16,18,28) -0.0073 -DE/DX = 0.0 ! ! D84 D(14,17,19,18) 0.0909 -DE/DX = 0.0 ! ! D85 D(14,17,19,29) -179.9776 -DE/DX = 0.0 ! ! D86 D(27,17,19,18) -179.921 -DE/DX = 0.0 ! ! D87 D(27,17,19,29) 0.0104 -DE/DX = 0.0 ! ! D88 D(16,18,19,17) -0.0065 -DE/DX = 0.0 ! ! D89 D(16,18,19,29) -179.9381 -DE/DX = 0.0 ! ! D90 D(28,18,19,17) 179.9579 -DE/DX = 0.0 ! ! D91 D(28,18,19,29) 0.0263 -DE/DX = 0.0 ! ! D92 D(7,20,34,33) 51.6289 -DE/DX = 0.0 ! ! D93 D(7,20,34,35) -56.0477 -DE/DX = 0.0 ! ! D94 D(30,32,34,20) 126.4539 -DE/DX = 0.0 ! ! D95 D(30,32,34,35) -132.8473 -DE/DX = 0.0 ! ! D96 D(31,32,34,20) 12.5223 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 865 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 8 20:03:45 2012.