Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/65615/Gau-25020.inp -scrdir=/home/rzepa/run/65615/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25021. 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 14-Nov-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2919443.cx1b/rwf ---------------------------------------------------------------------- # opt(calcall,ts,noeigentest) rwb97xd/6-311g(d,p) integral=grid=ultraf ine ---------------------------------------------------------------------- 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=1,71=2,74=-58,75=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.85434 1.18504 0.11895 O -2.80075 -1.21304 -0.82098 N -2.39566 1.24655 -0.96665 C -0.93733 -0.11097 0.10103 C 0.40784 -0.00949 0.02636 C -1.79596 -1.43514 -0.17602 O -1.20403 -2.38783 0.33082 C -1.90506 2.01508 1.36672 H -2.3439 1.39403 2.15048 H -0.89225 2.28803 1.66557 H -2.50762 2.90808 1.21047 S 1.23485 1.48208 -0.38924 S 1.4284 -1.39299 0.36185 C 2.85352 0.68833 -0.65727 C 2.97914 -0.42523 0.36105 H 2.89171 0.30836 -1.67883 H 3.6176 1.45561 -0.52399 H 3.78283 -1.11437 0.09564 H 3.16073 -0.02981 1.36188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2146 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5877 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4995 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.2145 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3511 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.6023 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.7554 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.7516 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.2308 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.092 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.8226 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.8279 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.5142 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0906 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.091 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0913 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 106.7771 calculate D2E/DX2 analytically ! ! A2 A(3,1,8) 134.477 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 118.7358 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.9548 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 111.532 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 125.8772 calculate D2E/DX2 analytically ! ! A7 A(4,5,12) 123.0914 calculate D2E/DX2 analytically ! ! A8 A(4,5,13) 120.6763 calculate D2E/DX2 analytically ! ! A9 A(12,5,13) 116.2304 calculate D2E/DX2 analytically ! ! A10 A(2,6,4) 112.5846 calculate D2E/DX2 analytically ! ! A11 A(2,6,7) 139.301 calculate D2E/DX2 analytically ! ! A12 A(4,6,7) 108.1047 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 107.2184 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 109.5799 calculate D2E/DX2 analytically ! ! A15 A(1,8,11) 110.6948 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 108.5918 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 110.3111 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 110.3679 calculate D2E/DX2 analytically ! ! A19 A(5,12,14) 94.7713 calculate D2E/DX2 analytically ! ! A20 A(5,13,15) 94.3606 calculate D2E/DX2 analytically ! ! A21 A(12,14,15) 107.1606 calculate D2E/DX2 analytically ! ! A22 A(12,14,16) 108.698 calculate D2E/DX2 analytically ! ! A23 A(12,14,17) 107.3218 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 111.7659 calculate D2E/DX2 analytically ! ! A25 A(15,14,17) 112.1442 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 109.5677 calculate D2E/DX2 analytically ! ! A27 A(13,15,14) 108.6182 calculate D2E/DX2 analytically ! ! A28 A(13,15,18) 106.8885 calculate D2E/DX2 analytically ! ! A29 A(13,15,19) 109.426 calculate D2E/DX2 analytically ! ! A30 A(14,15,18) 111.2168 calculate D2E/DX2 analytically ! ! A31 A(14,15,19) 111.3517 calculate D2E/DX2 analytically ! ! A32 A(18,15,19) 109.2234 calculate D2E/DX2 analytically ! ! D1 D(3,1,4,5) 107.1458 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,6) -59.0944 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,5) -73.8468 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,6) 119.913 calculate D2E/DX2 analytically ! ! D5 D(3,1,8,9) 114.6053 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,10) -127.717 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,11) -5.762 calculate D2E/DX2 analytically ! ! D8 D(4,1,8,9) -64.0628 calculate D2E/DX2 analytically ! ! D9 D(4,1,8,10) 53.6149 calculate D2E/DX2 analytically ! ! D10 D(4,1,8,11) 175.57 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,12) -13.1504 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,13) 166.322 calculate D2E/DX2 analytically ! ! D13 D(6,4,5,12) 151.0033 calculate D2E/DX2 analytically ! ! D14 D(6,4,5,13) -29.5244 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,2) 27.463 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -153.4453 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,2) -137.9567 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 41.135 calculate D2E/DX2 analytically ! ! D19 D(4,5,12,14) -167.2252 calculate D2E/DX2 analytically ! ! D20 D(13,5,12,14) 13.2808 calculate D2E/DX2 analytically ! ! D21 D(4,5,13,15) -170.4369 calculate D2E/DX2 analytically ! ! D22 D(12,5,13,15) 9.0703 calculate D2E/DX2 analytically ! ! D23 D(5,12,14,15) -36.0778 calculate D2E/DX2 analytically ! ! D24 D(5,12,14,16) 84.868 calculate D2E/DX2 analytically ! ! D25 D(5,12,14,17) -156.7118 calculate D2E/DX2 analytically ! ! D26 D(5,13,15,14) -34.1186 calculate D2E/DX2 analytically ! ! D27 D(5,13,15,18) -154.2097 calculate D2E/DX2 analytically ! ! D28 D(5,13,15,19) 87.6304 calculate D2E/DX2 analytically ! ! D29 D(12,14,15,13) 47.0359 calculate D2E/DX2 analytically ! ! D30 D(12,14,15,18) 164.3989 calculate D2E/DX2 analytically ! ! D31 D(12,14,15,19) -73.5293 calculate D2E/DX2 analytically ! ! D32 D(16,14,15,13) -71.9485 calculate D2E/DX2 analytically ! ! D33 D(16,14,15,18) 45.4145 calculate D2E/DX2 analytically ! ! D34 D(16,14,15,19) 167.4864 calculate D2E/DX2 analytically ! ! D35 D(17,14,15,13) 164.5582 calculate D2E/DX2 analytically ! ! D36 D(17,14,15,18) -78.0788 calculate D2E/DX2 analytically ! ! D37 D(17,14,15,19) 43.993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854342 1.185041 0.118949 2 8 0 -2.800749 -1.213038 -0.820976 3 7 0 -2.395665 1.246552 -0.966653 4 6 0 -0.937329 -0.110967 0.101027 5 6 0 0.407839 -0.009489 0.026360 6 6 0 -1.795963 -1.435135 -0.176019 7 8 0 -1.204028 -2.387834 0.330825 8 6 0 -1.905063 2.015075 1.366718 9 1 0 -2.343897 1.394032 2.150481 10 1 0 -0.892248 2.288025 1.665568 11 1 0 -2.507615 2.908076 1.210472 12 16 0 1.234851 1.482078 -0.389241 13 16 0 1.428396 -1.392991 0.361846 14 6 0 2.853517 0.688333 -0.657271 15 6 0 2.979139 -0.425227 0.361049 16 1 0 2.891714 0.308365 -1.678826 17 1 0 3.617605 1.455613 -0.523991 18 1 0 3.782834 -1.114374 0.095644 19 1 0 3.160729 -0.029805 1.361882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.744071 0.000000 3 N 1.214638 2.496978 0.000000 4 C 1.587725 2.353080 2.260430 0.000000 5 C 2.559871 3.530092 3.228521 1.351055 0.000000 6 C 2.637373 1.214451 2.859404 1.602319 2.632521 7 O 3.637751 2.292664 4.038837 2.303922 2.889177 8 C 1.499486 4.001122 2.505182 2.656792 3.353348 9 H 2.100111 3.979332 3.121050 2.905808 3.748842 10 H 2.129373 4.699225 3.205232 2.864434 3.107378 11 H 2.141737 4.603943 2.740997 3.579286 4.291175 12 S 3.144774 4.871972 3.683683 2.737977 1.755404 13 S 4.181103 4.395125 4.832757 2.703381 1.751619 14 C 4.797205 5.967641 5.287838 3.947709 2.633561 15 C 5.100404 5.951885 5.783265 3.937651 2.626107 16 H 5.150302 5.954386 5.416988 4.243264 3.029575 17 H 5.516230 6.957382 6.033164 4.857185 3.570995 18 H 6.088154 6.647819 6.698977 4.825639 3.551924 19 H 5.307699 6.457873 6.158300 4.288405 3.059809 6 7 8 9 10 6 C 0.000000 7 O 1.230818 0.000000 8 C 3.780991 4.577132 0.000000 9 H 3.703650 4.348903 1.092042 0.000000 10 H 4.250890 4.872617 1.090691 1.772470 0.000000 11 H 4.614357 5.524471 1.088546 1.789623 1.789130 12 S 4.212057 4.630642 3.636831 4.389234 3.065344 13 S 3.269184 2.814308 4.872026 5.019653 4.542572 14 C 5.134041 5.186791 5.338620 5.949336 4.688854 15 C 4.910189 4.620782 5.551746 5.903091 4.904197 16 H 5.222311 5.299367 5.932729 6.576769 5.424241 17 H 6.146887 6.225025 5.864098 6.534226 5.081914 18 H 5.594610 5.152262 6.615230 6.931904 5.991442 19 H 5.376698 5.066999 5.462949 5.740218 4.678801 11 12 13 14 15 11 H 0.000000 12 S 4.312610 0.000000 13 S 5.891650 2.977854 0.000000 14 C 6.095692 1.822622 2.720566 0.000000 15 C 6.475871 2.691336 1.827942 1.514190 0.000000 16 H 6.652767 2.405375 3.033192 1.090600 2.169537 17 H 6.529650 2.386708 3.700255 1.091015 2.174510 18 H 7.549351 3.670000 2.385764 2.163392 1.091462 19 H 6.386250 3.010187 2.420604 2.164966 1.091329 16 17 18 19 16 H 0.000000 17 H 1.782341 0.000000 18 H 2.442749 2.648789 0.000000 19 H 3.071259 2.443710 1.779512 0.000000 Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 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 6 0 1.854342 -1.185041 0.118949 2 8 0 2.800749 1.213038 -0.820976 3 7 0 2.395665 -1.246552 -0.966653 4 6 0 0.937329 0.110967 0.101027 5 6 0 -0.407839 0.009489 0.026360 6 6 0 1.795963 1.435135 -0.176019 7 8 0 1.204028 2.387834 0.330825 8 6 0 1.905063 -2.015075 1.366718 9 1 0 2.343897 -1.394032 2.150481 10 1 0 0.892248 -2.288025 1.665568 11 1 0 2.507615 -2.908076 1.210472 12 16 0 -1.234851 -1.482078 -0.389241 13 16 0 -1.428396 1.392991 0.361846 14 6 0 -2.853517 -0.688333 -0.657271 15 6 0 -2.979139 0.425227 0.361049 16 1 0 -2.891714 -0.308365 -1.678826 17 1 0 -3.617605 -1.455613 -0.523991 18 1 0 -3.782834 1.114374 0.095644 19 1 0 -3.160729 0.029805 1.361882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0894578 0.6162326 0.4479189 Standard basis: 6-311G(d,p) (5D, 7F) There are 274 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. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.4600048930 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.4500105440 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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) 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) 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. Integral accuracy reduced to 1.0D-05 until final iterations. 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 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 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 SCF Done: E(RwB97XD) = -1272.35210329 A.U. after 23 cycles Convg = 0.8186D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 1.92D-14 1.67D-09 XBig12= 1.41D+02 7.14D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 1.92D-14 1.67D-09 XBig12= 2.29D+01 1.06D+00. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 1.92D-14 1.67D-09 XBig12= 1.29D+00 1.94D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 1.92D-14 1.67D-09 XBig12= 2.65D-02 2.22D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 1.92D-14 1.67D-09 XBig12= 3.17D-04 3.12D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 1.92D-14 1.67D-09 XBig12= 3.11D-06 3.60D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 1.92D-14 1.67D-09 XBig12= 2.26D-08 2.77D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.92D-14 1.67D-09 XBig12= 1.43D-10 1.43D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 8 Test12= 1.92D-14 1.67D-09 XBig12= 9.03D-13 1.01D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.92D-14 1.67D-09 XBig12= 4.72D-15 9.80D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 436 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 143.11 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.07583 -89.06706 -19.19677 -19.19394 -14.51198 Alpha occ. eigenvalues -- -10.40161 -10.38445 -10.38311 -10.36657 -10.36593 Alpha occ. eigenvalues -- -10.35781 -10.33768 -8.11657 -8.10652 -6.06591 Alpha occ. eigenvalues -- -6.06175 -6.05588 -6.05573 -6.05167 -6.04561 Alpha occ. eigenvalues -- -1.14948 -1.07740 -1.06631 -1.01784 -0.92739 Alpha occ. eigenvalues -- -0.89195 -0.87808 -0.82047 -0.74095 -0.68973 Alpha occ. eigenvalues -- -0.64790 -0.61514 -0.60803 -0.58649 -0.56528 Alpha occ. eigenvalues -- -0.54992 -0.53883 -0.53666 -0.52164 -0.51363 Alpha occ. eigenvalues -- -0.50381 -0.49540 -0.47866 -0.47078 -0.46561 Alpha occ. eigenvalues -- -0.44406 -0.43160 -0.35970 -0.34951 -0.34003 Alpha occ. eigenvalues -- -0.32041 -0.31002 Alpha virt. eigenvalues -- -0.10008 0.00998 0.03239 0.06683 0.09091 Alpha virt. eigenvalues -- 0.09588 0.09800 0.12106 0.12974 0.13195 Alpha virt. eigenvalues -- 0.15587 0.16837 0.17282 0.17704 0.18507 Alpha virt. eigenvalues -- 0.22003 0.22579 0.24642 0.25286 0.27260 Alpha virt. eigenvalues -- 0.28174 0.28844 0.30832 0.30907 0.32816 Alpha virt. eigenvalues -- 0.34539 0.34936 0.36457 0.36869 0.38476 Alpha virt. eigenvalues -- 0.40126 0.41611 0.44919 0.46848 0.49539 Alpha virt. eigenvalues -- 0.50540 0.50875 0.52798 0.53803 0.54165 Alpha virt. eigenvalues -- 0.55553 0.58106 0.58881 0.59605 0.60433 Alpha virt. eigenvalues -- 0.61640 0.62245 0.62943 0.63344 0.63632 Alpha virt. eigenvalues -- 0.64488 0.66755 0.67184 0.68723 0.69856 Alpha virt. eigenvalues -- 0.70662 0.71331 0.72745 0.74119 0.75081 Alpha virt. eigenvalues -- 0.76960 0.77969 0.78620 0.79588 0.81342 Alpha virt. eigenvalues -- 0.84438 0.86167 0.87453 0.90044 0.90919 Alpha virt. eigenvalues -- 0.94337 0.94997 0.96824 0.97151 0.97671 Alpha virt. eigenvalues -- 0.99360 1.02158 1.04009 1.05715 1.06779 Alpha virt. eigenvalues -- 1.10014 1.11385 1.12756 1.14140 1.16041 Alpha virt. eigenvalues -- 1.16927 1.18501 1.22407 1.29510 1.30734 Alpha virt. eigenvalues -- 1.33490 1.34830 1.37764 1.44783 1.47404 Alpha virt. eigenvalues -- 1.48851 1.49466 1.50373 1.50960 1.53144 Alpha virt. eigenvalues -- 1.54981 1.55307 1.56664 1.57240 1.59143 Alpha virt. eigenvalues -- 1.59934 1.61264 1.62996 1.63235 1.65872 Alpha virt. eigenvalues -- 1.68777 1.70839 1.71176 1.72401 1.72707 Alpha virt. eigenvalues -- 1.74554 1.79298 1.81925 1.83405 1.84154 Alpha virt. eigenvalues -- 1.86516 1.88398 1.88798 1.92591 1.95765 Alpha virt. eigenvalues -- 1.96941 1.98442 1.98828 2.02632 2.03422 Alpha virt. eigenvalues -- 2.04817 2.07774 2.12794 2.14052 2.15401 Alpha virt. eigenvalues -- 2.16625 2.17140 2.18604 2.21354 2.24769 Alpha virt. eigenvalues -- 2.27119 2.30567 2.38172 2.39398 2.42161 Alpha virt. eigenvalues -- 2.46316 2.46864 2.51007 2.51463 2.54043 Alpha virt. eigenvalues -- 2.57173 2.60421 2.63273 2.64830 2.66664 Alpha virt. eigenvalues -- 2.68576 2.69738 2.72979 2.75355 2.75758 Alpha virt. eigenvalues -- 2.77779 2.84694 2.88781 2.92592 2.93406 Alpha virt. eigenvalues -- 2.94881 2.96597 3.01371 3.03346 3.03687 Alpha virt. eigenvalues -- 3.07985 3.12683 3.14190 3.15876 3.25689 Alpha virt. eigenvalues -- 3.30179 3.30423 3.35089 3.37673 3.47604 Alpha virt. eigenvalues -- 3.53354 3.57342 3.61846 3.72753 3.75675 Alpha virt. eigenvalues -- 3.80215 3.84184 3.84855 3.89149 3.91126 Alpha virt. eigenvalues -- 3.97579 4.07327 4.12754 4.14895 4.20945 Alpha virt. eigenvalues -- 4.56597 5.05910 5.07870 5.11672 5.21396 Alpha virt. eigenvalues -- 5.63713 5.93462 7.80945 7.89660 17.33666 Alpha virt. eigenvalues -- 17.34732 17.45861 17.48215 17.55736 17.56150 Alpha virt. eigenvalues -- 23.44879 23.89614 23.90472 23.95989 24.00930 Alpha virt. eigenvalues -- 24.05515 24.22568 35.71574 50.09846 50.16132 Alpha virt. eigenvalues -- 189.00900 189.10704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131020 0.007681 0.635946 0.112665 -0.088838 -0.028278 2 O 0.007681 7.889264 0.011629 -0.129884 0.002550 0.636303 3 N 0.635946 0.011629 6.518050 -0.043146 -0.003506 -0.003270 4 C 0.112665 -0.129884 -0.043146 5.974419 0.454274 0.102050 5 C -0.088838 0.002550 -0.003506 0.454274 5.573524 -0.018621 6 C -0.028278 0.636303 -0.003270 0.102050 -0.018621 4.319515 7 O 0.007744 -0.058236 0.000786 -0.074866 -0.029553 0.544323 8 C 0.286534 0.001012 -0.059012 -0.088085 -0.011756 0.001954 9 H -0.036210 0.000412 -0.000540 -0.000257 0.001342 0.000460 10 H -0.024071 -0.000065 0.002482 -0.001843 0.001924 -0.000044 11 H -0.032032 -0.000066 0.000375 0.007677 0.000012 -0.000125 12 S 0.005901 0.000138 -0.002636 -0.088788 0.252656 0.002068 13 S 0.007932 0.001463 0.000233 -0.080322 0.256214 -0.008767 14 C -0.000402 0.000003 0.000024 0.006085 -0.054939 0.000046 15 C 0.000149 0.000000 -0.000001 0.008128 -0.048863 -0.000027 16 H -0.000011 -0.000002 0.000027 0.000365 -0.003939 -0.000065 17 H -0.000014 0.000000 -0.000003 -0.000098 0.003763 0.000007 18 H 0.000010 0.000000 0.000000 -0.000079 0.003444 -0.000030 19 H -0.000015 0.000000 0.000000 0.000030 -0.004310 0.000058 7 8 9 10 11 12 1 C 0.007744 0.286534 -0.036210 -0.024071 -0.032032 0.005901 2 O -0.058236 0.001012 0.000412 -0.000065 -0.000066 0.000138 3 N 0.000786 -0.059012 -0.000540 0.002482 0.000375 -0.002636 4 C -0.074866 -0.088085 -0.000257 -0.001843 0.007677 -0.088788 5 C -0.029553 -0.011756 0.001342 0.001924 0.000012 0.252656 6 C 0.544323 0.001954 0.000460 -0.000044 -0.000125 0.002068 7 O 7.971174 0.000238 -0.000099 -0.000019 -0.000005 -0.000110 8 C 0.000238 4.926557 0.403917 0.393326 0.399358 -0.003961 9 H -0.000099 0.403917 0.488836 -0.018765 -0.016258 0.000290 10 H -0.000019 0.393326 -0.018765 0.509109 -0.018609 0.001326 11 H -0.000005 0.399358 -0.016258 -0.018609 0.498571 -0.000256 12 S -0.000110 -0.003961 0.000290 0.001326 -0.000256 15.532022 13 S 0.041608 0.001247 -0.000244 -0.000208 -0.000040 -0.068970 14 C -0.000010 0.000048 0.000000 -0.000184 0.000002 0.272753 15 C 0.000773 -0.000019 0.000002 0.000019 -0.000001 -0.080903 16 H -0.000017 -0.000001 0.000000 -0.000002 -0.000001 -0.056985 17 H 0.000001 0.000000 0.000000 0.000019 0.000001 -0.036880 18 H 0.000030 0.000001 0.000000 -0.000004 0.000000 0.008583 19 H 0.000022 -0.000035 0.000006 0.000032 0.000002 0.003988 13 14 15 16 17 18 1 C 0.007932 -0.000402 0.000149 -0.000011 -0.000014 0.000010 2 O 0.001463 0.000003 0.000000 -0.000002 0.000000 0.000000 3 N 0.000233 0.000024 -0.000001 0.000027 -0.000003 0.000000 4 C -0.080322 0.006085 0.008128 0.000365 -0.000098 -0.000079 5 C 0.256214 -0.054939 -0.048863 -0.003939 0.003763 0.003444 6 C -0.008767 0.000046 -0.000027 -0.000065 0.000007 -0.000030 7 O 0.041608 -0.000010 0.000773 -0.000017 0.000001 0.000030 8 C 0.001247 0.000048 -0.000019 -0.000001 0.000000 0.000001 9 H -0.000244 0.000000 0.000002 0.000000 0.000000 0.000000 10 H -0.000208 -0.000184 0.000019 -0.000002 0.000019 -0.000004 11 H -0.000040 0.000002 -0.000001 -0.000001 0.000001 0.000000 12 S -0.068970 0.272753 -0.080903 -0.056985 -0.036880 0.008583 13 S 15.428291 -0.058208 0.211765 0.005817 0.006112 -0.039982 14 C -0.058208 5.245008 0.258049 0.388732 0.397039 -0.014868 15 C 0.211765 0.258049 5.340674 -0.039693 -0.014719 0.398132 16 H 0.005817 0.388732 -0.039693 0.524408 -0.024322 -0.003794 17 H 0.006112 0.397039 -0.014719 -0.024322 0.490671 -0.004429 18 H -0.039982 -0.014868 0.398132 -0.003794 -0.004429 0.493188 19 H -0.048760 -0.042350 0.384812 0.006321 -0.002304 -0.028057 19 1 C -0.000015 2 O 0.000000 3 N 0.000000 4 C 0.000030 5 C -0.004310 6 C 0.000058 7 O 0.000022 8 C -0.000035 9 H 0.000006 10 H 0.000032 11 H 0.000002 12 S 0.003988 13 S -0.048760 14 C -0.042350 15 C 0.384812 16 H 0.006321 17 H -0.002304 18 H -0.028057 19 H 0.538576 Mulliken atomic charges: 1 1 C 0.014287 2 O -0.362202 3 N -0.057438 4 C -0.158326 5 C -0.285377 6 C 0.452443 7 O -0.403786 8 C -0.251323 9 H 0.177109 10 H 0.155577 11 H 0.161394 12 S 0.259764 13 S 0.344821 14 C -0.396827 15 C -0.418276 16 H 0.203161 17 H 0.185157 18 H 0.187856 19 H 0.191985 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014287 2 O -0.362202 3 N -0.057438 4 C -0.158326 5 C -0.285377 6 C 0.452443 7 O -0.403786 8 C 0.242757 12 S 0.259764 13 S 0.344821 14 C -0.008510 15 C -0.038435 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.135393 2 O -0.692134 3 N 0.013929 4 C -0.494970 5 C 0.807776 6 C 0.956202 7 O -0.797328 8 C 0.089397 9 H 0.029572 10 H 0.029989 11 H 0.024351 12 S -0.216646 13 S -0.135656 14 C 0.131547 15 C 0.088669 16 H -0.010311 17 H 0.026350 18 H 0.029432 19 H -0.015561 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135393 2 O -0.692134 3 N 0.013929 4 C -0.494970 5 C 0.807776 6 C 0.956202 7 O -0.797328 8 C 0.173310 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S -0.216646 13 S -0.135656 14 C 0.147585 15 C 0.102539 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2502.9318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.2702 Y= -6.1639 Z= 2.5979 Tot= 9.8792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.5204 YY= -89.9802 ZZ= -83.7395 XY= -11.0147 XZ= 10.0764 YZ= -4.0340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8930 YY= -6.5669 ZZ= -0.3262 XY= -11.0147 XZ= 10.0764 YZ= -4.0340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.1663 YYY= -28.4610 ZZZ= 4.9353 XYY= -9.6270 XXY= -23.3931 XXZ= 21.9350 XZZ= -3.3643 YZZ= -0.7792 YYZ= 3.9031 XYZ= -8.0156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1877.6541 YYYY= -1062.2093 ZZZZ= -298.8362 XXXY= -49.5459 XXXZ= 75.4307 YYYX= -46.2058 YYYZ= -22.6111 ZZZX= 16.6546 ZZZY= -11.9979 XXYY= -473.5506 XXZZ= -375.0946 YYZZ= -225.9594 XXYZ= 1.7287 YYXZ= 16.1809 ZZXY= -0.2640 N-N= 8.924500105440D+02 E-N=-4.790882958510D+03 KE= 1.269754367835D+03 Exact polarizability: 198.266 -13.520 148.282 -6.307 5.612 82.774 Approx polarizability: 218.659 -26.487 191.547 -27.445 24.721 114.800 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 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003648119 0.001191247 -0.000025599 2 8 -0.001628215 -0.009871362 0.000557474 3 7 0.019254026 -0.004062783 0.010524441 4 6 -0.016318000 0.008902813 -0.010024464 5 6 -0.000177167 -0.000145641 -0.001991779 6 6 0.002471957 0.004068611 0.000959583 7 8 -0.000092377 -0.000191706 0.000048701 8 6 0.000058707 -0.000042733 -0.000043641 9 1 -0.000015574 0.000014508 0.000000867 10 1 -0.000035685 0.000037761 0.000013535 11 1 -0.000070865 -0.000032492 0.000000394 12 16 0.000088311 -0.000006994 0.000038636 13 16 0.000184191 0.000189901 -0.000012817 14 6 0.000097851 0.000066854 -0.000046200 15 6 -0.000214454 -0.000131115 -0.000067915 16 1 -0.000047708 0.000073543 -0.000023633 17 1 -0.000030998 -0.000015348 0.000020032 18 1 0.000070504 0.000033066 0.000036598 19 1 0.000053616 -0.000078130 0.000035789 ------------------------------------------------------------------- Cartesian Forces: Max 0.019254026 RMS 0.004366959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021023356 RMS 0.004700715 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05068 0.00121 0.00611 0.00691 0.00826 Eigenvalues --- 0.01330 0.01521 0.02396 0.03093 0.04115 Eigenvalues --- 0.04186 0.04327 0.04406 0.05303 0.05448 Eigenvalues --- 0.05629 0.05697 0.08115 0.08387 0.09144 Eigenvalues --- 0.09883 0.10584 0.12098 0.12469 0.13304 Eigenvalues --- 0.14052 0.14807 0.16676 0.17466 0.17990 Eigenvalues --- 0.19791 0.20773 0.23282 0.25268 0.26488 Eigenvalues --- 0.27094 0.29576 0.30715 0.33237 0.34082 Eigenvalues --- 0.34357 0.34506 0.34620 0.34813 0.34900 Eigenvalues --- 0.35347 0.38947 0.56996 0.69679 0.85419 Eigenvalues --- 0.87240 Eigenvectors required to have negative eigenvalues: D2 A1 D1 D4 D3 1 0.46609 0.39701 0.37873 0.37206 0.28470 A2 D12 A5 D11 A3 1 -0.24906 0.17716 -0.15880 0.15059 -0.14982 RFO step: Lambda0=1.002825801D-02 Lambda=-8.08390605D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13450684 RMS(Int)= 0.01010180 Iteration 2 RMS(Cart)= 0.02262632 RMS(Int)= 0.00034872 Iteration 3 RMS(Cart)= 0.00036656 RMS(Int)= 0.00026612 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00026612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29533 -0.01819 0.00000 0.00242 0.00242 2.29775 R2 3.00037 -0.01122 0.00000 -0.11376 -0.11376 2.88661 R3 2.83362 -0.00004 0.00000 0.01227 0.01227 2.84588 R4 2.29498 -0.00075 0.00000 0.03200 0.03200 2.32698 R5 2.55312 0.00013 0.00000 0.00106 0.00106 2.55419 R6 3.02794 0.00428 0.00000 -0.08555 -0.08555 2.94240 R7 3.31723 0.00008 0.00000 0.01110 0.01111 3.32834 R8 3.31008 0.00001 0.00000 0.00785 0.00786 3.31794 R9 2.32591 0.00012 0.00000 0.00272 0.00272 2.32863 R10 2.06366 0.00000 0.00000 0.00018 0.00018 2.06384 R11 2.06111 -0.00002 0.00000 -0.00187 -0.00187 2.05923 R12 2.05705 0.00001 0.00000 -0.00096 -0.00096 2.05609 R13 3.44426 -0.00004 0.00000 -0.00254 -0.00255 3.44170 R14 3.45431 -0.00012 0.00000 -0.00001 -0.00002 3.45429 R15 2.86140 0.00008 0.00000 -0.00081 -0.00080 2.86060 R16 2.06094 -0.00001 0.00000 -0.00007 -0.00007 2.06086 R17 2.06172 -0.00003 0.00000 -0.00004 -0.00004 2.06168 R18 2.06256 0.00002 0.00000 0.00023 0.00023 2.06279 R19 2.06231 0.00001 0.00000 0.00019 0.00019 2.06250 A1 1.86361 -0.01462 0.00000 0.01631 0.01617 1.87978 A2 2.34707 0.00727 0.00000 -0.07351 -0.07363 2.27343 A3 2.07233 0.00740 0.00000 0.05773 0.05759 2.12992 A4 2.11106 -0.01093 0.00000 0.00591 0.00571 2.11677 A5 1.94660 0.02102 0.00000 0.05648 0.05609 2.00269 A6 2.19697 -0.00963 0.00000 -0.07085 -0.07084 2.12613 A7 2.14835 -0.00007 0.00000 -0.01054 -0.01066 2.13769 A8 2.10620 0.00022 0.00000 0.01773 0.01761 2.12381 A9 2.02860 -0.00015 0.00000 -0.00699 -0.00706 2.02155 A10 1.96497 0.01515 0.00000 0.00429 0.00414 1.96912 A11 2.43126 -0.00777 0.00000 -0.06585 -0.06599 2.36527 A12 1.88678 -0.00738 0.00000 0.06098 0.06084 1.94762 A13 1.87131 0.00000 0.00000 -0.01218 -0.01217 1.85914 A14 1.91253 0.00009 0.00000 0.01089 0.01089 1.92342 A15 1.93199 -0.00006 0.00000 0.00194 0.00192 1.93391 A16 1.89528 -0.00001 0.00000 -0.00065 -0.00061 1.89467 A17 1.92529 -0.00003 0.00000 0.00108 0.00106 1.92636 A18 1.92628 0.00000 0.00000 -0.00130 -0.00133 1.92495 A19 1.65407 0.00010 0.00000 0.00272 0.00273 1.65680 A20 1.64690 0.00012 0.00000 0.00017 0.00019 1.64710 A21 1.87031 -0.00003 0.00000 -0.00498 -0.00503 1.86527 A22 1.89714 -0.00006 0.00000 0.00176 0.00178 1.89892 A23 1.87312 0.00003 0.00000 -0.00119 -0.00117 1.87194 A24 1.95068 0.00008 0.00000 0.00203 0.00207 1.95275 A25 1.95729 0.00000 0.00000 0.00127 0.00125 1.95854 A26 1.91232 -0.00001 0.00000 0.00088 0.00087 1.91318 A27 1.89575 0.00000 0.00000 0.00399 0.00397 1.89972 A28 1.86556 0.00005 0.00000 -0.00165 -0.00165 1.86391 A29 1.90984 -0.00005 0.00000 0.00208 0.00209 1.91193 A30 1.94110 0.00000 0.00000 -0.00153 -0.00152 1.93957 A31 1.94345 0.00006 0.00000 -0.00172 -0.00173 1.94172 A32 1.90631 -0.00006 0.00000 -0.00106 -0.00107 1.90524 D1 1.87005 -0.00577 0.00000 0.19370 0.19239 2.06243 D2 -1.03139 -0.00663 0.00000 0.23853 0.23841 -0.79299 D3 -1.28887 -0.00310 0.00000 0.21920 0.21932 -1.06955 D4 2.09288 -0.00396 0.00000 0.26403 0.26534 2.35822 D5 2.00024 0.00165 0.00000 0.01424 0.01387 2.01411 D6 -2.22908 0.00169 0.00000 0.01244 0.01203 -2.21705 D7 -0.10057 0.00172 0.00000 0.01935 0.01898 -0.08159 D8 -1.11811 -0.00167 0.00000 -0.02177 -0.02137 -1.13948 D9 0.93576 -0.00163 0.00000 -0.02357 -0.02321 0.91254 D10 3.06427 -0.00160 0.00000 -0.01666 -0.01627 3.04800 D11 -0.22952 -0.00252 0.00000 0.07585 0.07522 -0.15430 D12 2.90287 -0.00252 0.00000 0.10326 0.10271 3.00558 D13 2.63550 0.00280 0.00000 0.04476 0.04531 2.68082 D14 -0.51530 0.00280 0.00000 0.07217 0.07281 -0.44249 D15 0.47932 0.00065 0.00000 0.03485 0.03483 0.51415 D16 -2.67813 0.00066 0.00000 0.00689 0.00687 -2.67125 D17 -2.40780 -0.00036 0.00000 0.06822 0.06823 -2.33957 D18 0.71794 -0.00036 0.00000 0.04025 0.04027 0.75821 D19 -2.91863 0.00002 0.00000 0.03812 0.03787 -2.88076 D20 0.23179 0.00002 0.00000 0.01172 0.01175 0.24354 D21 -2.97468 -0.00002 0.00000 -0.03467 -0.03483 -3.00952 D22 0.15831 -0.00002 0.00000 -0.00910 -0.00910 0.14921 D23 -0.62968 0.00002 0.00000 -0.00902 -0.00906 -0.63874 D24 1.48123 0.00005 0.00000 -0.00848 -0.00851 1.47272 D25 -2.73514 0.00002 0.00000 -0.00715 -0.00717 -2.74231 D26 -0.59548 0.00003 0.00000 0.00017 0.00018 -0.59530 D27 -2.69147 0.00000 0.00000 0.00075 0.00075 -2.69071 D28 1.52944 0.00007 0.00000 0.00183 0.00184 1.53128 D29 0.82093 -0.00006 0.00000 0.00607 0.00608 0.82701 D30 2.86930 0.00000 0.00000 0.00560 0.00561 2.87491 D31 -1.28333 -0.00004 0.00000 0.00195 0.00196 -1.28136 D32 -1.25574 -0.00001 0.00000 0.00587 0.00588 -1.24986 D33 0.79263 0.00005 0.00000 0.00541 0.00541 0.79805 D34 2.92319 0.00001 0.00000 0.00176 0.00176 2.92495 D35 2.87208 -0.00005 0.00000 0.00225 0.00224 2.87432 D36 -1.36273 0.00001 0.00000 0.00178 0.00177 -1.36096 D37 0.76782 -0.00003 0.00000 -0.00187 -0.00188 0.76595 Item Value Threshold Converged? Maximum Force 0.021023 0.000450 NO RMS Force 0.004701 0.000300 NO Maximum Displacement 0.441223 0.001800 NO RMS Displacement 0.153138 0.001200 NO Predicted change in Energy= 1.270119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880181 1.093240 0.178974 2 8 0 -2.692619 -1.290622 -0.951796 3 7 0 -2.578634 1.068728 -0.816023 4 6 0 -0.988830 -0.146952 0.151470 5 6 0 0.357728 -0.042422 0.099277 6 6 0 -1.724231 -1.470200 -0.212682 7 8 0 -1.159598 -2.451457 0.273916 8 6 0 -1.805801 2.105956 1.291107 9 1 0 -2.134757 1.595256 2.198708 10 1 0 -0.776639 2.435191 1.432082 11 1 0 -2.449192 2.957993 1.081574 12 16 0 1.177519 1.493197 -0.168935 13 16 0 1.398973 -1.445827 0.269644 14 6 0 2.789205 0.743067 -0.564914 15 6 0 2.942090 -0.467857 0.330509 16 1 0 2.800540 0.471646 -1.621099 17 1 0 3.553363 1.497567 -0.372397 18 1 0 3.742938 -1.119992 -0.022925 19 1 0 3.147853 -0.174182 1.361351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.760706 0.000000 3 N 1.215919 2.366000 0.000000 4 C 1.527527 2.329823 2.222925 0.000000 5 C 2.510839 3.459389 3.270267 1.351617 0.000000 6 C 2.597872 1.231387 2.745939 1.557050 2.543701 7 O 3.618444 2.280364 3.948840 2.314066 2.852408 8 C 1.505976 4.165790 2.472471 2.653640 3.273659 9 H 2.096701 4.308733 3.092388 2.922263 3.647202 10 H 2.142175 4.820325 3.188791 2.890061 3.033434 11 H 2.148432 4.716416 2.680849 3.555057 4.224476 12 S 3.103310 4.831200 3.835047 2.736022 1.761284 13 S 4.148245 4.272837 4.829391 2.720780 1.755780 14 C 4.741219 5.859690 5.383569 3.947010 2.640118 15 C 5.070925 5.837053 5.844144 3.948058 2.629333 16 H 5.053295 5.807611 5.471761 4.228946 3.031714 17 H 5.476394 6.864547 6.162962 4.859053 3.578565 18 H 6.046373 6.504484 6.736600 4.833927 3.554679 19 H 5.318411 6.380298 6.251275 4.310069 3.065125 6 7 8 9 10 6 C 0.000000 7 O 1.232255 0.000000 8 C 3.880325 4.714051 0.000000 9 H 3.921779 4.586028 1.092138 0.000000 10 H 4.342263 5.036600 1.089699 1.771353 0.000000 11 H 4.670070 5.619388 1.088036 1.789947 1.787068 12 S 4.147744 4.606358 3.377483 4.072753 2.696171 13 S 3.160322 2.749109 4.891741 5.045465 4.598570 14 C 5.039218 5.147977 5.139685 5.710450 4.423406 15 C 4.803571 4.556503 5.485410 5.789730 4.844594 16 H 5.121323 5.274306 5.689490 6.341181 5.096433 17 H 6.056909 6.182598 5.644292 6.242983 4.783744 18 H 5.481659 5.088789 6.551483 6.845109 5.931521 19 H 5.281518 4.992257 5.453682 5.633652 4.713328 11 12 13 14 15 11 H 0.000000 12 S 4.106389 0.000000 13 S 5.904340 2.979808 0.000000 14 C 5.920948 1.821271 2.724057 0.000000 15 C 6.431677 2.684937 1.827933 1.513767 0.000000 16 H 6.406719 2.405524 3.035786 1.090562 2.170593 17 H 6.346460 2.384545 3.703671 1.090995 2.174999 18 H 7.496156 3.664895 2.384520 2.162023 1.091583 19 H 6.419946 3.000690 2.422289 2.163439 1.091430 16 17 18 19 16 H 0.000000 17 H 1.782839 0.000000 18 H 2.444501 2.647581 0.000000 19 H 3.071275 2.442348 1.779018 0.000000 Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 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 6 0 1.850467 -1.151772 0.114545 2 8 0 2.708634 1.298971 -0.822953 3 7 0 2.570259 -1.062667 -0.861375 4 6 0 0.971255 0.096574 0.158795 5 6 0 -0.374773 0.010445 0.071291 6 6 0 1.726320 1.434823 -0.092941 7 8 0 1.160370 2.384200 0.451887 8 6 0 1.743061 -2.241560 1.148368 9 1 0 2.057152 -1.801498 2.097293 10 1 0 0.708157 -2.569167 1.243719 11 1 0 2.382995 -3.082977 0.890833 12 16 0 -1.202602 -1.492886 -0.324707 13 16 0 -1.406588 1.408824 0.321606 14 6 0 -2.798534 -0.698916 -0.698394 15 6 0 -2.959507 0.445502 0.279299 16 1 0 -2.784776 -0.351573 -1.732072 17 1 0 -3.573487 -1.457203 -0.577068 18 1 0 -3.746624 1.130023 -0.042307 19 1 0 -3.189963 0.080113 1.281597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0842310 0.6414686 0.4502792 Standard basis: 6-311G(d,p) (5D, 7F) There are 274 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. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 898.3201855516 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 898.3103408128 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 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) 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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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. Integral accuracy reduced to 1.0D-05 until final iterations. 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 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 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 SCF Done: E(RwB97XD) = -1272.35163253 A.U. after 22 cycles Convg = 0.8033D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 1.92D-14 1.67D-09 XBig12= 1.37D+02 6.88D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 1.92D-14 1.67D-09 XBig12= 2.07D+01 8.00D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 1.92D-14 1.67D-09 XBig12= 1.06D+00 1.72D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 1.92D-14 1.67D-09 XBig12= 2.01D-02 2.68D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 1.92D-14 1.67D-09 XBig12= 2.67D-04 3.75D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 1.92D-14 1.67D-09 XBig12= 2.54D-06 2.12D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 1.92D-14 1.67D-09 XBig12= 1.63D-08 1.04D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.92D-14 1.67D-09 XBig12= 9.85D-11 9.27D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 8 Test12= 1.92D-14 1.67D-09 XBig12= 5.97D-13 9.30D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.92D-14 1.67D-09 XBig12= 3.45D-15 7.61D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 436 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 140.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002358870 -0.002001746 0.003779574 2 8 -0.006651566 0.006348941 -0.003603881 3 7 -0.004975950 -0.003842955 -0.005534280 4 6 0.002334689 -0.000508608 -0.000029575 5 6 -0.001277445 0.000844088 0.000690487 6 6 0.011569946 -0.000362874 0.010058516 7 8 -0.004019449 -0.000134433 -0.004049882 8 6 -0.000841674 -0.000083834 -0.000613770 9 1 -0.000129481 0.000041999 -0.000097553 10 1 -0.000426907 -0.000108987 -0.000120733 11 1 -0.000133417 -0.000033465 -0.000044754 12 16 0.001982989 -0.000005949 -0.000045507 13 16 -0.000048302 -0.000028534 -0.000093896 14 6 -0.000050489 0.000174028 0.000159244 15 6 0.000294539 -0.000121601 -0.000493038 16 1 -0.000009043 -0.000076112 0.000011259 17 1 0.000059893 -0.000060997 -0.000004046 18 1 0.000052586 0.000010346 0.000047667 19 1 -0.000089790 -0.000049305 -0.000015836 ------------------------------------------------------------------- Cartesian Forces: Max 0.011569946 RMS 0.002882365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018243504 RMS 0.003458243 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.20339 0.00057 0.00614 0.00707 0.00856 Eigenvalues --- 0.01733 0.01989 0.02574 0.03069 0.04121 Eigenvalues --- 0.04184 0.04374 0.05406 0.05490 0.05663 Eigenvalues --- 0.06929 0.08296 0.08673 0.09144 0.09875 Eigenvalues --- 0.10374 0.10610 0.12405 0.12731 0.13276 Eigenvalues --- 0.13897 0.14718 0.15777 0.17532 0.17687 Eigenvalues --- 0.19301 0.22824 0.23141 0.25862 0.26561 Eigenvalues --- 0.29059 0.29592 0.31400 0.34060 0.34347 Eigenvalues --- 0.34530 0.34592 0.34805 0.34978 0.35446 Eigenvalues --- 0.38249 0.40752 0.57607 0.67141 0.82781 Eigenvalues --- 0.87506 Eigenvectors required to have negative eigenvalues: A12 A5 D2 D1 D4 1 -0.37262 0.36775 -0.35025 -0.26694 -0.26340 A10 A4 R6 R4 A2 1 0.26311 -0.22059 0.20375 -0.20064 0.18260 RFO step: Lambda0=2.482397464D-03 Lambda=-3.60864908D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06040499 RMS(Int)= 0.00234657 Iteration 2 RMS(Cart)= 0.00275112 RMS(Int)= 0.00019327 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00019323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29775 0.00746 0.00000 0.00555 0.00555 2.30331 R2 2.88661 -0.00252 0.00000 0.00014 0.00014 2.88675 R3 2.84588 -0.00085 0.00000 -0.01771 -0.01771 2.82817 R4 2.32698 0.00832 0.00000 0.01452 0.01452 2.34150 R5 2.55419 0.00095 0.00000 0.00465 0.00465 2.55884 R6 2.94240 -0.00596 0.00000 -0.00699 -0.00699 2.93541 R7 3.32834 0.00121 0.00000 -0.00609 -0.00608 3.32226 R8 3.31794 0.00037 0.00000 -0.00176 -0.00175 3.31619 R9 2.32863 -0.00334 0.00000 -0.00774 -0.00774 2.32088 R10 2.06384 -0.00006 0.00000 0.00030 0.00030 2.06415 R11 2.05923 -0.00045 0.00000 0.00053 0.00053 2.05976 R12 2.05609 0.00006 0.00000 0.00077 0.00077 2.05686 R13 3.44170 -0.00002 0.00000 -0.00014 -0.00015 3.44155 R14 3.45429 -0.00008 0.00000 0.00041 0.00041 3.45470 R15 2.86060 -0.00030 0.00000 0.00028 0.00028 2.86089 R16 2.06086 0.00001 0.00000 0.00011 0.00011 2.06098 R17 2.06168 0.00000 0.00000 -0.00015 -0.00015 2.06153 R18 2.06279 0.00002 0.00000 -0.00012 -0.00012 2.06267 R19 2.06250 -0.00005 0.00000 -0.00002 -0.00002 2.06249 A1 1.87978 -0.00556 0.00000 -0.08459 -0.08474 1.79503 A2 2.27343 0.00070 0.00000 0.04775 0.04753 2.32096 A3 2.12992 0.00487 0.00000 0.03651 0.03634 2.16626 A4 2.11677 0.01109 0.00000 -0.00465 -0.00465 2.11212 A5 2.00269 -0.01824 0.00000 0.00096 0.00096 2.00366 A6 2.12613 0.00666 0.00000 0.00388 0.00388 2.13001 A7 2.13769 0.00377 0.00000 0.00932 0.00929 2.14698 A8 2.12381 -0.00252 0.00000 -0.01180 -0.01183 2.11199 A9 2.02155 -0.00126 0.00000 0.00267 0.00266 2.02420 A10 1.96912 -0.01129 0.00000 -0.02057 -0.02057 1.94855 A11 2.36527 0.00042 0.00000 -0.01890 -0.01891 2.34636 A12 1.94762 0.01091 0.00000 0.03918 0.03918 1.98680 A13 1.85914 -0.00003 0.00000 0.00972 0.00971 1.86886 A14 1.92342 0.00003 0.00000 -0.00331 -0.00331 1.92011 A15 1.93391 -0.00016 0.00000 -0.00128 -0.00129 1.93262 A16 1.89467 0.00011 0.00000 -0.00230 -0.00230 1.89237 A17 1.92636 -0.00003 0.00000 -0.00235 -0.00236 1.92400 A18 1.92495 0.00007 0.00000 -0.00024 -0.00024 1.92470 A19 1.65680 0.00060 0.00000 -0.00075 -0.00074 1.65606 A20 1.64710 0.00085 0.00000 -0.00071 -0.00070 1.64639 A21 1.86527 0.00001 0.00000 0.00066 0.00066 1.86593 A22 1.89892 -0.00006 0.00000 -0.00110 -0.00110 1.89783 A23 1.87194 0.00014 0.00000 0.00136 0.00136 1.87330 A24 1.95275 -0.00003 0.00000 -0.00046 -0.00045 1.95229 A25 1.95854 -0.00009 0.00000 -0.00049 -0.00049 1.95804 A26 1.91318 0.00004 0.00000 0.00009 0.00009 1.91328 A27 1.89972 -0.00010 0.00000 -0.00052 -0.00053 1.89919 A28 1.86391 0.00015 0.00000 -0.00011 -0.00011 1.86380 A29 1.91193 -0.00012 0.00000 -0.00082 -0.00082 1.91112 A30 1.93957 0.00004 0.00000 0.00079 0.00078 1.94036 A31 1.94172 0.00006 0.00000 0.00072 0.00073 1.94245 A32 1.90524 -0.00003 0.00000 -0.00012 -0.00012 1.90512 D1 2.06243 0.00108 0.00000 -0.11425 -0.11349 1.94895 D2 -0.79299 0.00209 0.00000 -0.11569 -0.11493 -0.90792 D3 -1.06955 -0.00007 0.00000 -0.08140 -0.08216 -1.15171 D4 2.35822 0.00094 0.00000 -0.08285 -0.08361 2.27461 D5 2.01411 -0.00080 0.00000 0.02116 0.02155 2.03566 D6 -2.21705 -0.00066 0.00000 0.02222 0.02260 -2.19445 D7 -0.08159 -0.00065 0.00000 0.01880 0.01917 -0.06242 D8 -1.13948 0.00061 0.00000 -0.02065 -0.02102 -1.16050 D9 0.91254 0.00074 0.00000 -0.01958 -0.01997 0.89258 D10 3.04800 0.00075 0.00000 -0.02301 -0.02339 3.02461 D11 -0.15430 0.00258 0.00000 0.01130 0.01129 -0.14301 D12 3.00558 0.00300 0.00000 -0.00136 -0.00135 3.00423 D13 2.68082 -0.00247 0.00000 0.01223 0.01222 2.69304 D14 -0.44249 -0.00205 0.00000 -0.00042 -0.00042 -0.44291 D15 0.51415 -0.00197 0.00000 -0.00964 -0.00964 0.50451 D16 -2.67125 -0.00132 0.00000 -0.01559 -0.01559 -2.68684 D17 -2.33957 -0.00172 0.00000 -0.00955 -0.00955 -2.34912 D18 0.75821 -0.00107 0.00000 -0.01549 -0.01549 0.74272 D19 -2.88076 0.00041 0.00000 -0.01040 -0.01048 -2.89125 D20 0.24354 -0.00001 0.00000 0.00141 0.00142 0.24497 D21 -3.00952 -0.00039 0.00000 0.00980 0.00973 -2.99979 D22 0.14921 -0.00005 0.00000 -0.00214 -0.00214 0.14707 D23 -0.63874 -0.00008 0.00000 0.00013 0.00012 -0.63862 D24 1.47272 -0.00014 0.00000 -0.00065 -0.00066 1.47206 D25 -2.74231 -0.00006 0.00000 -0.00038 -0.00038 -2.74270 D26 -0.59530 0.00001 0.00000 0.00272 0.00271 -0.59259 D27 -2.69071 -0.00007 0.00000 0.00213 0.00213 -2.68858 D28 1.53128 -0.00005 0.00000 0.00278 0.00277 1.53405 D29 0.82701 -0.00023 0.00000 -0.00193 -0.00193 0.82508 D30 2.87491 -0.00009 0.00000 -0.00192 -0.00192 2.87299 D31 -1.28136 -0.00005 0.00000 -0.00103 -0.00103 -1.28239 D32 -1.24986 -0.00014 0.00000 -0.00075 -0.00074 -1.25060 D33 0.79805 0.00000 0.00000 -0.00074 -0.00074 0.79731 D34 2.92495 0.00003 0.00000 0.00016 0.00016 2.92511 D35 2.87432 -0.00010 0.00000 -0.00015 -0.00015 2.87417 D36 -1.36096 0.00004 0.00000 -0.00014 -0.00014 -1.36110 D37 0.76595 0.00008 0.00000 0.00075 0.00075 0.76670 Item Value Threshold Converged? Maximum Force 0.018244 0.000450 NO RMS Force 0.003458 0.000300 NO Maximum Displacement 0.281208 0.001800 NO RMS Displacement 0.060610 0.001200 NO Predicted change in Energy=-6.309631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856620 1.111191 0.194727 2 8 0 -2.702371 -1.252122 -0.892101 3 7 0 -2.429825 1.061176 -0.879772 4 6 0 -0.971081 -0.133212 0.165567 5 6 0 0.376923 -0.028714 0.091432 6 6 0 -1.714982 -1.454558 -0.171422 7 8 0 -1.172078 -2.459032 0.280968 8 6 0 -1.872458 2.104163 1.314360 9 1 0 -2.277381 1.593070 2.190682 10 1 0 -0.856231 2.425817 1.542117 11 1 0 -2.491565 2.962340 1.059515 12 16 0 1.205559 1.496739 -0.186321 13 16 0 1.403976 -1.441187 0.263434 14 6 0 2.808446 0.731516 -0.588725 15 6 0 2.957004 -0.477822 0.309814 16 1 0 2.810047 0.455983 -1.643968 17 1 0 3.581028 1.479282 -0.404163 18 1 0 3.748911 -1.139015 -0.046729 19 1 0 3.172422 -0.183286 1.338426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.735276 0.000000 3 N 1.218857 2.329331 0.000000 4 C 1.527602 2.316892 2.155744 0.000000 5 C 2.509734 3.456316 3.163690 1.354080 0.000000 6 C 2.595610 1.239071 2.709553 1.553353 2.545229 7 O 3.636279 2.274757 3.914219 2.337340 2.888213 8 C 1.496604 4.101447 2.492527 2.671713 3.332331 9 H 2.095969 4.216549 3.119910 2.964381 3.752647 10 H 2.131779 4.781306 3.194368 2.908042 3.106425 11 H 2.139571 4.649186 2.716443 3.562787 4.255797 12 S 3.109789 4.829729 3.726474 2.741957 1.758064 13 S 4.141357 4.270022 4.718768 2.713167 1.754852 14 C 4.745608 5.864807 5.256698 3.949879 2.636829 15 C 5.070423 5.837180 5.727265 3.945810 2.627967 16 H 5.058446 5.819766 5.329776 4.233025 3.027645 17 H 5.482898 6.868752 6.044119 4.862759 3.575745 18 H 6.045139 6.507418 6.611474 4.830635 3.552768 19 H 5.317423 6.374234 6.152582 4.306591 3.064915 6 7 8 9 10 6 C 0.000000 7 O 1.228157 0.000000 8 C 3.859642 4.730875 0.000000 9 H 3.896647 4.613918 1.092299 0.000000 10 H 4.327930 5.054899 1.089979 1.770246 0.000000 11 H 4.650513 5.633689 1.088443 1.788942 1.787478 12 S 4.152100 4.638927 3.477816 4.217855 2.846342 13 S 3.149154 2.769904 4.940544 5.145230 4.658034 14 C 5.041276 5.174992 5.236102 5.859439 4.565194 15 C 4.797192 4.579885 5.567717 5.935069 4.948783 16 H 5.127811 5.297170 5.778759 6.471431 5.241466 17 H 6.058820 6.210615 5.751896 6.408364 4.936922 18 H 5.474417 5.105483 6.631030 6.984733 6.036538 19 H 5.270910 5.017163 5.539298 5.795009 4.804056 11 12 13 14 15 11 H 0.000000 12 S 4.167592 0.000000 13 S 5.932961 2.978768 0.000000 14 C 5.981922 1.821192 2.723849 0.000000 15 C 6.487193 2.685629 1.828147 1.513916 0.000000 16 H 6.457377 2.404638 3.035535 1.090623 2.170450 17 H 6.420139 2.385500 3.703294 1.090917 2.174725 18 H 7.549068 3.665423 2.384582 2.162665 1.091520 19 H 6.484867 3.002647 2.421844 2.164083 1.091421 16 17 18 19 16 H 0.000000 17 H 1.782882 0.000000 18 H 2.444721 2.647910 0.000000 19 H 3.071589 2.442890 1.778880 0.000000 Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 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 6 0 1.848124 -1.154932 0.114601 2 8 0 2.712942 1.269172 -0.811436 3 7 0 2.429861 -1.038728 -0.950148 4 6 0 0.968468 0.093185 0.159055 5 6 0 -0.379379 0.000427 0.068309 6 6 0 1.720920 1.429741 -0.086586 7 8 0 1.179069 2.405719 0.425502 8 6 0 1.850796 -2.217980 1.168044 9 1 0 2.251218 -1.766389 2.078454 10 1 0 0.831391 -2.548535 1.367040 11 1 0 2.467976 -3.061063 0.863074 12 16 0 -1.212720 -1.499815 -0.313275 13 16 0 -1.401343 1.404025 0.323272 14 6 0 -2.808966 -0.702261 -0.677482 15 6 0 -2.959021 0.447461 0.295947 16 1 0 -2.801142 -0.359371 -1.712771 17 1 0 -3.586325 -1.456479 -0.547220 18 1 0 -3.745144 1.134190 -0.023157 19 1 0 -3.183734 0.088407 1.301822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0840464 0.6414706 0.4516988 Standard basis: 6-311G(d,p) (5D, 7F) There are 274 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. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 898.6125112479 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 898.6026714961 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 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) 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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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. Integral accuracy reduced to 1.0D-05 until final iterations. 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 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 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 SCF Done: E(RwB97XD) = -1272.35247555 A.U. after 20 cycles Convg = 0.8543D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 1.92D-14 1.67D-09 XBig12= 1.45D+02 7.27D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 1.92D-14 1.67D-09 XBig12= 2.27D+01 8.39D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 1.92D-14 1.67D-09 XBig12= 1.19D+00 1.81D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 1.92D-14 1.67D-09 XBig12= 2.23D-02 2.41D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 1.92D-14 1.67D-09 XBig12= 2.87D-04 3.82D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 1.92D-14 1.67D-09 XBig12= 2.70D-06 2.11D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 1.92D-14 1.67D-09 XBig12= 1.76D-08 1.61D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.92D-14 1.67D-09 XBig12= 1.08D-10 9.13D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 8 Test12= 1.92D-14 1.67D-09 XBig12= 6.46D-13 7.66D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.92D-14 1.67D-09 XBig12= 3.45D-15 6.49D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 437 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 140.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710908 0.000231796 0.001040979 2 8 0.000531418 -0.000779373 0.001129876 3 7 0.002654263 -0.000399688 0.000007880 4 6 -0.001610428 0.001296070 -0.001532160 5 6 0.001506088 0.000149006 -0.000583218 6 6 -0.002280141 -0.000505241 -0.000967354 7 8 0.000648652 -0.000072869 0.000280177 8 6 -0.000690831 -0.000124036 0.000645008 9 1 -0.000037117 0.000120237 0.000063800 10 1 0.000100313 0.000042591 -0.000078989 11 1 -0.000019607 -0.000033781 -0.000023401 12 16 0.000116370 -0.000366055 -0.000117900 13 16 -0.000275328 0.000485419 0.000075934 14 6 0.000011266 0.000001894 0.000041706 15 6 0.000062123 -0.000038618 -0.000018646 16 1 -0.000004295 0.000012594 -0.000002784 17 1 0.000009432 -0.000012532 0.000006248 18 1 0.000007487 0.000017703 0.000010381 19 1 -0.000018755 -0.000025117 0.000022462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654263 RMS 0.000708317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002691578 RMS 0.000626942 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.19056 0.00090 0.00615 0.00784 0.00989 Eigenvalues --- 0.01534 0.01749 0.02462 0.03051 0.04118 Eigenvalues --- 0.04186 0.04376 0.05411 0.05501 0.05629 Eigenvalues --- 0.07980 0.08282 0.08650 0.09145 0.09876 Eigenvalues --- 0.10365 0.10612 0.12534 0.12797 0.13298 Eigenvalues --- 0.14151 0.14782 0.15911 0.17421 0.17540 Eigenvalues --- 0.19294 0.22859 0.23018 0.25809 0.26621 Eigenvalues --- 0.28879 0.30037 0.31295 0.34073 0.34354 Eigenvalues --- 0.34493 0.34611 0.34818 0.34990 0.35396 Eigenvalues --- 0.36525 0.43410 0.56869 0.66659 0.82785 Eigenvalues --- 0.85716 Eigenvectors required to have negative eigenvalues: D2 A5 A1 A12 D1 1 -0.37176 0.32405 -0.30885 -0.30784 -0.28683 D4 A2 A10 D3 A4 1 -0.28662 0.22378 0.21223 -0.20169 -0.19319 RFO step: Lambda0=1.328449473D-04 Lambda=-7.02832452D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01887541 RMS(Int)= 0.00019768 Iteration 2 RMS(Cart)= 0.00023539 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30331 -0.00124 0.00000 0.00270 0.00270 2.30601 R2 2.88675 -0.00085 0.00000 -0.00892 -0.00892 2.87783 R3 2.82817 0.00046 0.00000 0.00143 0.00143 2.82960 R4 2.34150 -0.00121 0.00000 0.00534 0.00534 2.34684 R5 2.55884 0.00146 0.00000 0.00039 0.00039 2.55923 R6 2.93541 0.00159 0.00000 -0.00375 -0.00375 2.93166 R7 3.32226 -0.00015 0.00000 0.00045 0.00045 3.32271 R8 3.31619 -0.00041 0.00000 0.00089 0.00089 3.31708 R9 2.32088 0.00045 0.00000 -0.00161 -0.00161 2.31927 R10 2.06415 0.00001 0.00000 -0.00009 -0.00009 2.06405 R11 2.05976 0.00009 0.00000 0.00035 0.00035 2.06011 R12 2.05686 -0.00001 0.00000 -0.00003 -0.00003 2.05683 R13 3.44155 -0.00002 0.00000 -0.00026 -0.00026 3.44129 R14 3.45470 -0.00005 0.00000 -0.00056 -0.00056 3.45414 R15 2.86089 -0.00008 0.00000 -0.00011 -0.00011 2.86078 R16 2.06098 0.00000 0.00000 -0.00001 -0.00001 2.06096 R17 2.06153 0.00000 0.00000 0.00001 0.00001 2.06154 R18 2.06267 -0.00001 0.00000 -0.00004 -0.00004 2.06263 R19 2.06249 0.00001 0.00000 0.00000 0.00000 2.06249 A1 1.79503 -0.00269 0.00000 -0.00063 -0.00063 1.79440 A2 2.32096 0.00101 0.00000 -0.01069 -0.01069 2.31027 A3 2.16626 0.00166 0.00000 0.01146 0.01146 2.17772 A4 2.11212 -0.00025 0.00000 0.00701 0.00701 2.11913 A5 2.00366 0.00086 0.00000 -0.00674 -0.00674 1.99692 A6 2.13001 -0.00049 0.00000 0.00008 0.00008 2.13009 A7 2.14698 0.00058 0.00000 0.00186 0.00187 2.14885 A8 2.11199 -0.00043 0.00000 -0.00059 -0.00059 2.11139 A9 2.02420 -0.00015 0.00000 -0.00126 -0.00127 2.02293 A10 1.94855 0.00144 0.00000 -0.00432 -0.00432 1.94422 A11 2.34636 -0.00009 0.00000 -0.00860 -0.00860 2.33776 A12 1.98680 -0.00133 0.00000 0.01284 0.01284 1.99964 A13 1.86886 0.00024 0.00000 0.00018 0.00018 1.86903 A14 1.92011 -0.00011 0.00000 0.00042 0.00042 1.92053 A15 1.93262 -0.00010 0.00000 -0.00102 -0.00102 1.93160 A16 1.89237 0.00001 0.00000 0.00114 0.00114 1.89352 A17 1.92400 -0.00007 0.00000 -0.00006 -0.00006 1.92394 A18 1.92470 0.00003 0.00000 -0.00059 -0.00059 1.92411 A19 1.65606 0.00013 0.00000 0.00118 0.00118 1.65724 A20 1.64639 0.00021 0.00000 0.00038 0.00037 1.64677 A21 1.86593 -0.00007 0.00000 -0.00015 -0.00015 1.86578 A22 1.89783 -0.00002 0.00000 0.00053 0.00053 1.89835 A23 1.87330 0.00007 0.00000 -0.00018 -0.00018 1.87313 A24 1.95229 0.00004 0.00000 -0.00001 -0.00001 1.95228 A25 1.95804 -0.00001 0.00000 -0.00024 -0.00024 1.95780 A26 1.91328 -0.00001 0.00000 0.00006 0.00006 1.91334 A27 1.89919 -0.00012 0.00000 -0.00017 -0.00017 1.89902 A28 1.86380 0.00009 0.00000 0.00013 0.00013 1.86393 A29 1.91112 -0.00003 0.00000 -0.00012 -0.00012 1.91100 A30 1.94036 0.00000 0.00000 0.00006 0.00006 1.94042 A31 1.94245 0.00007 0.00000 0.00004 0.00004 1.94249 A32 1.90512 -0.00002 0.00000 0.00006 0.00006 1.90518 D1 1.94895 -0.00129 0.00000 0.01049 0.01050 1.95945 D2 -0.90792 -0.00165 0.00000 0.00932 0.00934 -0.89858 D3 -1.15171 -0.00099 0.00000 0.00784 0.00783 -1.14389 D4 2.27461 -0.00135 0.00000 0.00667 0.00666 2.28127 D5 2.03566 0.00022 0.00000 0.01122 0.01122 2.04688 D6 -2.19445 0.00032 0.00000 0.01290 0.01291 -2.18154 D7 -0.06242 0.00022 0.00000 0.01176 0.01177 -0.05065 D8 -1.16050 -0.00025 0.00000 0.01529 0.01528 -1.14521 D9 0.89258 -0.00016 0.00000 0.01698 0.01697 0.90955 D10 3.02461 -0.00026 0.00000 0.01584 0.01583 3.04045 D11 -0.14301 -0.00045 0.00000 0.01547 0.01547 -0.12754 D12 3.00423 -0.00051 0.00000 0.01397 0.01397 3.01819 D13 2.69304 0.00016 0.00000 0.01573 0.01574 2.70878 D14 -0.44291 0.00010 0.00000 0.01423 0.01424 -0.42867 D15 0.50451 -0.00037 0.00000 -0.01188 -0.01188 0.49263 D16 -2.68684 0.00008 0.00000 -0.01359 -0.01359 -2.70043 D17 -2.34912 -0.00078 0.00000 -0.01430 -0.01430 -2.36341 D18 0.74272 -0.00033 0.00000 -0.01601 -0.01601 0.72671 D19 -2.89125 -0.00008 0.00000 -0.00497 -0.00497 -2.89621 D20 0.24497 -0.00002 0.00000 -0.00354 -0.00354 0.24143 D21 -2.99979 0.00010 0.00000 0.00510 0.00510 -2.99469 D22 0.14707 0.00004 0.00000 0.00369 0.00369 0.15076 D23 -0.63862 -0.00002 0.00000 0.00176 0.00177 -0.63686 D24 1.47206 -0.00002 0.00000 0.00196 0.00196 1.47402 D25 -2.74270 0.00000 0.00000 0.00222 0.00222 -2.74047 D26 -0.59259 -0.00004 0.00000 -0.00241 -0.00241 -0.59500 D27 -2.68858 -0.00002 0.00000 -0.00246 -0.00246 -2.69104 D28 1.53405 -0.00004 0.00000 -0.00254 -0.00254 1.53151 D29 0.82508 -0.00008 0.00000 0.00016 0.00016 0.82525 D30 2.87299 -0.00005 0.00000 0.00025 0.00025 2.87324 D31 -1.28239 -0.00002 0.00000 0.00040 0.00039 -1.28200 D32 -1.25060 -0.00004 0.00000 -0.00038 -0.00038 -1.25098 D33 0.79731 0.00000 0.00000 -0.00029 -0.00029 0.79701 D34 2.92511 0.00003 0.00000 -0.00015 -0.00015 2.92496 D35 2.87417 -0.00005 0.00000 -0.00027 -0.00027 2.87390 D36 -1.36110 -0.00001 0.00000 -0.00019 -0.00019 -1.36129 D37 0.76670 0.00001 0.00000 -0.00004 -0.00004 0.76666 Item Value Threshold Converged? Maximum Force 0.002692 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.067097 0.001800 NO RMS Displacement 0.018920 0.001200 NO Predicted change in Energy= 3.120960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856909 1.103460 0.199909 2 8 0 -2.711990 -1.241279 -0.869126 3 7 0 -2.442556 1.041605 -0.868871 4 6 0 -0.966800 -0.131824 0.169226 5 6 0 0.381286 -0.028788 0.090894 6 6 0 -1.712178 -1.451208 -0.163002 7 8 0 -1.171340 -2.465265 0.267653 8 6 0 -1.880299 2.111956 1.306467 9 1 0 -2.261518 1.604367 2.195306 10 1 0 -0.868887 2.461323 1.514906 11 1 0 -2.522894 2.951473 1.047709 12 16 0 1.214683 1.497528 -0.168780 13 16 0 1.405870 -1.446121 0.241072 14 6 0 2.816193 0.734285 -0.579705 15 6 0 2.960849 -0.487324 0.302632 16 1 0 2.818974 0.473006 -1.638556 17 1 0 3.590135 1.477730 -0.383708 18 1 0 3.751786 -1.145417 -0.061640 19 1 0 3.175318 -0.207176 1.335455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.715106 0.000000 3 N 1.220287 2.298729 0.000000 4 C 1.522880 2.314033 2.152310 0.000000 5 C 2.510654 3.458342 3.168749 1.354285 0.000000 6 C 2.584372 1.241896 2.691807 1.551366 2.543685 7 O 3.634610 2.272445 3.899463 2.344455 2.894531 8 C 1.497358 4.082781 2.488751 2.676256 3.342928 9 H 2.096718 4.206111 3.120682 2.965747 3.752354 10 H 2.132884 4.773876 3.189737 2.923159 3.129121 11 H 2.139498 4.614020 2.706903 3.563689 4.269860 12 S 3.118636 4.838419 3.751451 2.743703 1.758301 13 S 4.140988 4.269808 4.714990 2.713319 1.755323 14 C 4.752048 5.877705 5.275651 3.952477 2.638324 15 C 5.074636 5.841452 5.736447 3.945961 2.628542 16 H 5.063725 5.841435 5.347842 4.238630 3.030696 17 H 5.490990 6.880800 6.067861 4.864366 3.576528 18 H 6.048414 6.514724 6.618502 4.831742 3.553928 19 H 5.322644 6.371024 6.162712 4.303825 3.063882 6 7 8 9 10 6 C 0.000000 7 O 1.227306 0.000000 8 C 3.857945 4.746863 0.000000 9 H 3.898709 4.633167 1.092250 0.000000 10 H 4.339864 5.091011 1.090164 1.771085 0.000000 11 H 4.637529 5.637041 1.088427 1.788852 1.787248 12 S 4.154707 4.646214 3.483215 4.205269 2.846922 13 S 3.144125 2.771528 4.959222 5.155021 4.697371 14 C 5.045410 5.182234 5.245251 5.851570 4.577103 15 C 4.794066 4.581317 5.585755 5.935529 4.983072 16 H 5.139183 5.309395 5.782948 6.464509 5.243858 17 H 6.061511 6.216359 5.760606 6.396030 4.945207 18 H 5.473453 5.107603 6.648502 6.986770 6.069984 19 H 5.261236 5.013243 5.562237 5.794844 4.848576 11 12 13 14 15 11 H 0.000000 12 S 4.190856 0.000000 13 S 5.951863 2.978188 0.000000 14 C 6.005850 1.821053 2.723391 0.000000 15 C 6.515512 2.685324 1.827852 1.513860 0.000000 16 H 6.472586 2.404920 3.035279 1.090615 2.170386 17 H 6.449030 2.385238 3.702738 1.090922 2.174511 18 H 7.575406 3.665179 2.384404 2.162639 1.091496 19 H 6.521463 3.002138 2.421489 2.164060 1.091423 16 17 18 19 16 H 0.000000 17 H 1.782919 0.000000 18 H 2.444606 2.647784 0.000000 19 H 3.071542 2.442642 1.778901 0.000000 Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 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 6 0 1.851313 -1.146830 0.109597 2 8 0 2.719874 1.263426 -0.789328 3 7 0 2.443208 -1.012993 -0.949104 4 6 0 0.965312 0.090760 0.159945 5 6 0 -0.382627 -0.001794 0.067312 6 6 0 1.716741 1.427370 -0.075778 7 8 0 1.176685 2.410991 0.421321 8 6 0 1.865227 -2.229807 1.143545 9 1 0 2.243003 -1.786522 2.067555 10 1 0 0.851546 -2.589207 1.321708 11 1 0 2.506615 -3.051609 0.830601 12 16 0 -1.219370 -1.503421 -0.302280 13 16 0 -1.403550 1.405324 0.309995 14 6 0 -2.816096 -0.707796 -0.667907 15 6 0 -2.961884 0.450102 0.296349 16 1 0 -2.812040 -0.373614 -1.706053 17 1 0 -3.593490 -1.460299 -0.528236 18 1 0 -3.748652 1.134710 -0.025632 19 1 0 -3.183098 0.099676 1.306037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0879479 0.6402630 0.4499736 Standard basis: 6-311G(d,p) (5D, 7F) There are 274 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. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 898.5354541887 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 898.5256387672 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 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) 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) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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. Integral accuracy reduced to 1.0D-05 until final iterations. 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 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 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 SCF Done: E(RwB97XD) = -1272.35244998 A.U. after 19 cycles Convg = 0.7457D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 1.92D-14 1.67D-09 XBig12= 1.43D+02 7.22D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 1.92D-14 1.67D-09 XBig12= 2.24D+01 8.46D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 1.92D-14 1.67D-09 XBig12= 1.16D+00 1.80D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 1.92D-14 1.67D-09 XBig12= 2.16D-02 2.49D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 1.92D-14 1.67D-09 XBig12= 2.81D-04 3.89D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 1.92D-14 1.67D-09 XBig12= 2.63D-06 2.10D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 1.92D-14 1.67D-09 XBig12= 1.70D-08 1.49D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.92D-14 1.67D-09 XBig12= 1.04D-10 9.30D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 8 Test12= 1.92D-14 1.67D-09 XBig12= 6.31D-13 8.52D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.92D-14 1.67D-09 XBig12= 3.64D-15 7.67D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 437 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 140.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100787 -0.000025555 0.000005081 2 8 -0.000006570 0.000205514 -0.000082363 3 7 -0.000218504 -0.000140451 -0.000058711 4 6 0.000059197 -0.000133804 0.000080182 5 6 -0.000042695 -0.000005737 0.000013186 6 6 0.000140483 0.000057223 0.000112823 7 8 -0.000066065 0.000013623 -0.000035933 8 6 0.000015833 0.000012748 -0.000024782 9 1 -0.000002705 0.000000019 -0.000005272 10 1 -0.000015884 0.000009493 0.000007209 11 1 -0.000004705 -0.000000818 -0.000000712 12 16 0.000013352 0.000003198 0.000004110 13 16 0.000018940 0.000009862 -0.000011415 14 6 -0.000005099 0.000001928 0.000000769 15 6 0.000009794 -0.000008624 -0.000002846 16 1 0.000000862 -0.000000842 -0.000000424 17 1 0.000001100 -0.000001608 -0.000000190 18 1 0.000002207 0.000001608 0.000000320 19 1 -0.000000328 0.000002223 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218504 RMS 0.000059936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000484724 RMS 0.000094063 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.23720 0.00090 0.00615 0.00760 0.00954 Eigenvalues --- 0.01545 0.01756 0.02496 0.03012 0.04116 Eigenvalues --- 0.04183 0.04378 0.05410 0.05500 0.05602 Eigenvalues --- 0.07979 0.08326 0.08861 0.09143 0.09864 Eigenvalues --- 0.10070 0.10593 0.12485 0.13017 0.13342 Eigenvalues --- 0.14360 0.14718 0.15811 0.17464 0.17553 Eigenvalues --- 0.19258 0.22734 0.22917 0.25813 0.26675 Eigenvalues --- 0.28594 0.29886 0.30824 0.34073 0.34356 Eigenvalues --- 0.34495 0.34614 0.34822 0.34956 0.35392 Eigenvalues --- 0.36314 0.41050 0.56563 0.65809 0.82724 Eigenvalues --- 0.85103 Eigenvectors required to have negative eigenvalues: D2 A5 A12 D1 D4 1 -0.35907 0.35316 -0.33075 -0.27460 -0.27364 A1 A10 R6 A4 A2 1 -0.26460 0.24458 0.20709 -0.20450 0.19935 RFO step: Lambda0=1.950609356D-06 Lambda=-1.73012224D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186860 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30601 0.00016 0.00000 0.00003 0.00003 2.30604 R2 2.87783 -0.00005 0.00000 0.00018 0.00018 2.87800 R3 2.82960 0.00000 0.00000 -0.00030 -0.00030 2.82930 R4 2.34684 0.00009 0.00000 -0.00004 -0.00004 2.34681 R5 2.55923 0.00000 0.00000 0.00016 0.00016 2.55939 R6 2.93166 -0.00027 0.00000 -0.00008 -0.00008 2.93158 R7 3.32271 0.00001 0.00000 -0.00016 -0.00016 3.32254 R8 3.31708 0.00001 0.00000 -0.00016 -0.00016 3.31692 R9 2.31927 -0.00005 0.00000 -0.00008 -0.00008 2.31919 R10 2.06405 0.00000 0.00000 -0.00001 -0.00001 2.06404 R11 2.06011 -0.00001 0.00000 0.00001 0.00001 2.06012 R12 2.05683 0.00000 0.00000 0.00002 0.00002 2.05685 R13 3.44129 0.00000 0.00000 0.00000 0.00000 3.44129 R14 3.45414 0.00000 0.00000 -0.00005 -0.00005 3.45409 R15 2.86078 0.00000 0.00000 0.00004 0.00004 2.86082 R16 2.06096 0.00000 0.00000 0.00000 0.00000 2.06097 R17 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R18 2.06263 0.00000 0.00000 -0.00001 -0.00001 2.06262 R19 2.06249 0.00000 0.00000 0.00000 0.00000 2.06249 A1 1.79440 -0.00007 0.00000 -0.00207 -0.00207 1.79233 A2 2.31027 -0.00001 0.00000 0.00114 0.00114 2.31141 A3 2.17772 0.00009 0.00000 0.00092 0.00092 2.17864 A4 2.11913 0.00025 0.00000 -0.00031 -0.00031 2.11883 A5 1.99692 -0.00048 0.00000 0.00000 0.00000 1.99692 A6 2.13009 0.00022 0.00000 0.00006 0.00006 2.13015 A7 2.14885 0.00000 0.00000 0.00006 0.00006 2.14891 A8 2.11139 0.00002 0.00000 -0.00009 -0.00009 2.11130 A9 2.02293 -0.00003 0.00000 0.00004 0.00004 2.02297 A10 1.94422 -0.00036 0.00000 -0.00062 -0.00062 1.94361 A11 2.33776 0.00011 0.00000 0.00025 0.00025 2.33801 A12 1.99964 0.00024 0.00000 0.00035 0.00035 1.99999 A13 1.86903 -0.00001 0.00000 0.00031 0.00031 1.86934 A14 1.92053 0.00003 0.00000 0.00015 0.00015 1.92068 A15 1.93160 -0.00001 0.00000 -0.00021 -0.00021 1.93139 A16 1.89352 0.00000 0.00000 -0.00002 -0.00002 1.89350 A17 1.92394 0.00000 0.00000 -0.00006 -0.00006 1.92388 A18 1.92411 -0.00001 0.00000 -0.00015 -0.00015 1.92396 A19 1.65724 0.00001 0.00000 -0.00005 -0.00005 1.65719 A20 1.64677 0.00002 0.00000 0.00010 0.00010 1.64687 A21 1.86578 0.00000 0.00000 0.00005 0.00005 1.86584 A22 1.89835 0.00000 0.00000 -0.00001 -0.00001 1.89835 A23 1.87313 0.00000 0.00000 0.00004 0.00004 1.87317 A24 1.95228 0.00000 0.00000 -0.00001 -0.00001 1.95227 A25 1.95780 0.00000 0.00000 -0.00006 -0.00006 1.95775 A26 1.91334 0.00000 0.00000 -0.00001 -0.00001 1.91333 A27 1.89902 -0.00001 0.00000 -0.00008 -0.00008 1.89895 A28 1.86393 0.00001 0.00000 0.00006 0.00006 1.86399 A29 1.91100 0.00000 0.00000 -0.00003 -0.00003 1.91097 A30 1.94042 0.00000 0.00000 0.00002 0.00002 1.94043 A31 1.94249 0.00000 0.00000 0.00002 0.00002 1.94251 A32 1.90518 0.00000 0.00000 0.00002 0.00002 1.90520 D1 1.95945 0.00013 0.00000 -0.00305 -0.00305 1.95640 D2 -0.89858 0.00018 0.00000 -0.00216 -0.00216 -0.90074 D3 -1.14389 0.00006 0.00000 -0.00287 -0.00287 -1.14675 D4 2.28127 0.00011 0.00000 -0.00198 -0.00198 2.27930 D5 2.04688 -0.00005 0.00000 0.00209 0.00209 2.04897 D6 -2.18154 -0.00004 0.00000 0.00232 0.00232 -2.17922 D7 -0.05065 -0.00004 0.00000 0.00209 0.00209 -0.04855 D8 -1.14521 0.00004 0.00000 0.00177 0.00177 -1.14344 D9 0.90955 0.00004 0.00000 0.00201 0.00201 0.91156 D10 3.04045 0.00005 0.00000 0.00177 0.00177 3.04222 D11 -0.12754 0.00009 0.00000 0.00019 0.00019 -0.12736 D12 3.01819 0.00010 0.00000 -0.00016 -0.00016 3.01803 D13 2.70878 -0.00008 0.00000 -0.00079 -0.00079 2.70798 D14 -0.42867 -0.00007 0.00000 -0.00114 -0.00114 -0.42981 D15 0.49263 0.00003 0.00000 0.00247 0.00247 0.49511 D16 -2.70043 -0.00002 0.00000 0.00209 0.00209 -2.69833 D17 -2.36341 0.00007 0.00000 0.00344 0.00344 -2.35997 D18 0.72671 0.00002 0.00000 0.00306 0.00306 0.72977 D19 -2.89621 0.00001 0.00000 -0.00006 -0.00006 -2.89627 D20 0.24143 0.00000 0.00000 0.00028 0.00028 0.24171 D21 -2.99469 -0.00001 0.00000 0.00002 0.00002 -2.99467 D22 0.15076 0.00000 0.00000 -0.00031 -0.00031 0.15046 D23 -0.63686 0.00000 0.00000 -0.00012 -0.00012 -0.63698 D24 1.47402 0.00000 0.00000 -0.00011 -0.00011 1.47391 D25 -2.74047 0.00000 0.00000 -0.00011 -0.00011 -2.74058 D26 -0.59500 0.00000 0.00000 0.00026 0.00026 -0.59474 D27 -2.69104 0.00000 0.00000 0.00025 0.00025 -2.69079 D28 1.53151 0.00000 0.00000 0.00021 0.00021 1.53172 D29 0.82525 0.00000 0.00000 -0.00012 -0.00012 0.82513 D30 2.87324 0.00000 0.00000 -0.00009 -0.00009 2.87316 D31 -1.28200 0.00000 0.00000 -0.00004 -0.00004 -1.28203 D32 -1.25098 0.00000 0.00000 -0.00013 -0.00013 -1.25111 D33 0.79701 0.00000 0.00000 -0.00010 -0.00010 0.79691 D34 2.92496 0.00000 0.00000 -0.00005 -0.00005 2.92491 D35 2.87390 0.00000 0.00000 -0.00006 -0.00006 2.87384 D36 -1.36129 0.00000 0.00000 -0.00003 -0.00003 -1.36132 D37 0.76666 0.00000 0.00000 0.00002 0.00002 0.76668 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.008059 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy= 1.102516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856064 1.104090 0.200474 2 8 0 -2.709878 -1.239865 -0.871285 3 7 0 -2.438291 1.041759 -0.870166 4 6 0 -0.966372 -0.131617 0.170009 5 6 0 0.381774 -0.028700 0.091074 6 6 0 -1.712143 -1.450657 -0.162517 7 8 0 -1.173392 -2.464956 0.270053 8 6 0 -1.882112 2.111872 1.307410 9 1 0 -2.263713 1.603610 2.195693 10 1 0 -0.871493 2.462726 1.517213 11 1 0 -2.525545 2.950592 1.048101 12 16 0 1.215227 1.497358 -0.169346 13 16 0 1.406154 -1.446023 0.241727 14 6 0 2.816453 0.733704 -0.580620 15 6 0 2.961371 -0.487590 0.302146 16 1 0 2.818748 0.471994 -1.639368 17 1 0 3.590622 1.477077 -0.385259 18 1 0 3.752008 -1.145967 -0.062255 19 1 0 3.176371 -0.207076 1.334757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.715104 0.000000 3 N 1.220305 2.297731 0.000000 4 C 1.522974 2.313507 2.150655 0.000000 5 C 2.510598 3.457075 3.165854 1.354371 0.000000 6 C 2.584416 1.241877 2.690761 1.551326 2.543769 7 O 3.634415 2.272507 3.898348 2.344640 2.895845 8 C 1.497201 4.082407 2.489240 2.676846 3.344653 9 H 2.096805 4.206039 3.121801 2.966058 3.753992 10 H 2.132855 4.774281 3.189605 2.924821 3.132372 11 H 2.139217 4.612803 2.707583 3.563998 4.271369 12 S 3.118374 4.836482 3.747921 2.743738 1.758214 13 S 4.140875 4.268842 4.712231 2.713243 1.755236 14 C 4.751812 5.875355 5.271724 3.952467 2.638199 15 C 5.074590 5.840027 5.733199 3.946054 2.628583 16 H 5.063441 5.838331 5.343478 4.238553 3.030506 17 H 5.490773 6.878538 6.064027 4.864403 3.576445 18 H 6.048327 6.513011 6.615034 4.831767 3.553910 19 H 5.322702 6.370337 6.160008 4.304028 3.064040 6 7 8 9 10 6 C 0.000000 7 O 1.227262 0.000000 8 C 3.857615 4.746130 0.000000 9 H 3.897939 4.631427 1.092243 0.000000 10 H 4.340824 5.092013 1.090167 1.771070 0.000000 11 H 4.636617 5.635764 1.088439 1.788822 1.787167 12 S 4.154556 4.647420 3.485964 4.208054 2.851459 13 S 3.144394 2.773641 4.960543 5.156177 4.700304 14 C 5.045238 5.184008 5.247906 5.854292 4.581634 15 C 4.794283 4.583370 5.588120 5.938025 4.987143 16 H 5.138740 5.311191 5.785394 6.466811 5.248323 17 H 6.061399 6.218110 5.763584 6.399262 4.949886 18 H 5.473558 5.109768 6.650775 6.989092 6.074055 19 H 5.261739 5.015183 5.564757 5.797784 4.852457 11 12 13 14 15 11 H 0.000000 12 S 4.193739 0.000000 13 S 5.953043 2.978074 0.000000 14 C 6.008683 1.821054 2.723309 0.000000 15 C 6.517959 2.685394 1.827825 1.513881 0.000000 16 H 6.475137 2.404914 3.035248 1.090616 2.170396 17 H 6.452385 2.385273 3.702637 1.090920 2.174487 18 H 7.577755 3.665228 2.384423 2.162667 1.091492 19 H 6.524177 3.002251 2.421440 2.164089 1.091421 16 17 18 19 16 H 0.000000 17 H 1.782911 0.000000 18 H 2.444598 2.647780 0.000000 19 H 3.071556 2.442628 1.778909 0.000000 Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 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 6 0 1.851233 -1.146781 0.109968 2 8 0 2.717623 1.262907 -0.792561 3 7 0 2.439437 -1.012430 -0.950744 4 6 0 0.965297 0.090967 0.160447 5 6 0 -0.382694 -0.001846 0.067554 6 6 0 1.716672 1.427413 -0.076116 7 8 0 1.178518 2.411107 0.422791 8 6 0 1.868360 -2.228808 1.144634 9 1 0 2.246604 -1.784464 2.067935 10 1 0 0.855607 -2.590039 1.324385 11 1 0 2.510762 -3.049673 0.831266 12 16 0 -1.219132 -1.503506 -0.302183 13 16 0 -1.403772 1.404991 0.310581 14 6 0 -2.815888 -0.708013 -0.667967 15 6 0 -2.962060 0.449750 0.296426 16 1 0 -2.811682 -0.373678 -1.706065 17 1 0 -3.593252 -1.460592 -0.528552 18 1 0 -3.748801 1.134334 -0.025658 19 1 0 -3.183469 0.099173 1.306017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0877592 0.6402664 0.4501027 Standard basis: 6-311G(d,p) (5D, 7F) There are 274 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. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 898.5448810631 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 898.5350653833 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 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) 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) 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 SCF Done: E(RwB97XD) = -1272.35244988 A.U. after 13 cycles Convg = 0.6776D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 1.92D-14 1.67D-09 XBig12= 1.43D+02 7.23D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 1.92D-14 1.67D-09 XBig12= 2.24D+01 8.47D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 1.92D-14 1.67D-09 XBig12= 1.16D+00 1.80D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 1.92D-14 1.67D-09 XBig12= 2.16D-02 2.48D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 1.92D-14 1.67D-09 XBig12= 2.82D-04 3.88D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 1.92D-14 1.67D-09 XBig12= 2.63D-06 2.09D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 1.92D-14 1.67D-09 XBig12= 1.71D-08 1.50D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.92D-14 1.67D-09 XBig12= 1.04D-10 9.35D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 8 Test12= 1.92D-14 1.67D-09 XBig12= 6.32D-13 8.54D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.92D-14 1.67D-09 XBig12= 3.64D-15 7.69D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 437 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 140.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000070 -0.000000500 0.000001108 2 8 0.000000253 -0.000000762 0.000000642 3 7 0.000000370 -0.000000996 -0.000000265 4 6 -0.000001251 0.000000122 -0.000001612 5 6 0.000000154 0.000000505 0.000000269 6 6 0.000000155 0.000000039 0.000000285 7 8 0.000000371 -0.000000713 0.000000650 8 6 -0.000000738 -0.000000154 0.000000444 9 1 -0.000000056 0.000000066 0.000000006 10 1 0.000000705 0.000000171 -0.000000808 11 1 -0.000000502 -0.000000355 -0.000000289 12 16 -0.000000067 0.000000138 -0.000000015 13 16 0.000000335 0.000000336 0.000000474 14 6 0.000000161 -0.000000152 -0.000000067 15 6 0.000000062 0.000000638 -0.000000353 16 1 -0.000000165 0.000000096 -0.000000132 17 1 -0.000000169 0.000000385 -0.000000412 18 1 0.000000254 0.000000571 0.000000127 19 1 0.000000057 0.000000565 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001612 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000985 RMS 0.000000305 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.23665 0.00090 0.00615 0.00765 0.00959 Eigenvalues --- 0.01549 0.01760 0.02490 0.03018 0.04117 Eigenvalues --- 0.04184 0.04378 0.05411 0.05500 0.05604 Eigenvalues --- 0.08034 0.08327 0.08885 0.09143 0.09864 Eigenvalues --- 0.10072 0.10593 0.12501 0.13015 0.13350 Eigenvalues --- 0.14361 0.14730 0.15822 0.17464 0.17553 Eigenvalues --- 0.19252 0.22754 0.22920 0.25833 0.26676 Eigenvalues --- 0.28672 0.29909 0.30882 0.34073 0.34356 Eigenvalues --- 0.34496 0.34615 0.34822 0.34964 0.35392 Eigenvalues --- 0.36365 0.41150 0.56557 0.65823 0.82738 Eigenvalues --- 0.85094 Eigenvectors required to have negative eigenvalues: D2 A5 A12 D1 D4 1 -0.35918 0.35245 -0.32992 -0.27450 -0.27387 A1 A10 R6 A4 A2 1 -0.26704 0.24390 0.20671 -0.20393 0.20027 RFO step: Lambda0=1.087671619D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007483 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30604 0.00000 0.00000 0.00000 0.00000 2.30604 R2 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87800 R3 2.82930 0.00000 0.00000 0.00000 0.00000 2.82930 R4 2.34681 0.00000 0.00000 0.00000 0.00000 2.34681 R5 2.55939 0.00000 0.00000 0.00000 0.00000 2.55939 R6 2.93158 0.00000 0.00000 0.00000 0.00000 2.93158 R7 3.32254 0.00000 0.00000 0.00000 0.00000 3.32254 R8 3.31692 0.00000 0.00000 0.00000 0.00000 3.31692 R9 2.31919 0.00000 0.00000 0.00000 0.00000 2.31919 R10 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.44129 0.00000 0.00000 0.00000 0.00000 3.44129 R14 3.45409 0.00000 0.00000 0.00000 0.00000 3.45409 R15 2.86082 0.00000 0.00000 0.00000 0.00000 2.86082 R16 2.06097 0.00000 0.00000 0.00000 0.00000 2.06097 R17 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R18 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R19 2.06249 0.00000 0.00000 0.00000 0.00000 2.06249 A1 1.79233 0.00000 0.00000 -0.00001 -0.00001 1.79232 A2 2.31141 0.00000 0.00000 0.00000 0.00000 2.31141 A3 2.17864 0.00000 0.00000 0.00000 0.00000 2.17865 A4 2.11883 0.00000 0.00000 0.00000 0.00000 2.11883 A5 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A6 2.13015 0.00000 0.00000 0.00000 0.00000 2.13016 A7 2.14891 0.00000 0.00000 0.00001 0.00001 2.14891 A8 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A9 2.02297 0.00000 0.00000 0.00000 0.00000 2.02297 A10 1.94361 0.00000 0.00000 0.00000 0.00000 1.94361 A11 2.33801 0.00000 0.00000 0.00000 0.00000 2.33800 A12 1.99999 0.00000 0.00000 0.00000 0.00000 1.99999 A13 1.86934 0.00000 0.00000 0.00001 0.00001 1.86935 A14 1.92068 0.00000 0.00000 -0.00001 -0.00001 1.92067 A15 1.93139 0.00000 0.00000 -0.00001 -0.00001 1.93138 A16 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A17 1.92388 0.00000 0.00000 0.00001 0.00001 1.92389 A18 1.92396 0.00000 0.00000 -0.00001 -0.00001 1.92396 A19 1.65719 0.00000 0.00000 0.00000 0.00000 1.65719 A20 1.64687 0.00000 0.00000 0.00000 0.00000 1.64687 A21 1.86584 0.00000 0.00000 0.00000 0.00000 1.86583 A22 1.89835 0.00000 0.00000 0.00000 0.00000 1.89834 A23 1.87317 0.00000 0.00000 0.00000 0.00000 1.87317 A24 1.95227 0.00000 0.00000 0.00000 0.00000 1.95227 A25 1.95775 0.00000 0.00000 0.00000 0.00000 1.95775 A26 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A27 1.89895 0.00000 0.00000 0.00000 0.00000 1.89894 A28 1.86399 0.00000 0.00000 0.00000 0.00000 1.86399 A29 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A30 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A31 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A32 1.90520 0.00000 0.00000 0.00000 0.00000 1.90520 D1 1.95640 0.00000 0.00000 0.00003 0.00003 1.95643 D2 -0.90074 0.00000 0.00000 -0.00001 -0.00001 -0.90074 D3 -1.14675 0.00000 0.00000 0.00005 0.00005 -1.14670 D4 2.27930 0.00000 0.00000 0.00002 0.00002 2.27931 D5 2.04897 0.00000 0.00000 0.00020 0.00020 2.04917 D6 -2.17922 0.00000 0.00000 0.00021 0.00021 -2.17901 D7 -0.04855 0.00000 0.00000 0.00019 0.00019 -0.04836 D8 -1.14344 0.00000 0.00000 0.00017 0.00017 -1.14327 D9 0.91156 0.00000 0.00000 0.00018 0.00018 0.91173 D10 3.04222 0.00000 0.00000 0.00016 0.00016 3.04238 D11 -0.12736 0.00000 0.00000 -0.00002 -0.00002 -0.12738 D12 3.01803 0.00000 0.00000 -0.00003 -0.00003 3.01800 D13 2.70798 0.00000 0.00000 0.00001 0.00001 2.70800 D14 -0.42981 0.00000 0.00000 0.00001 0.00001 -0.42980 D15 0.49511 0.00000 0.00000 0.00001 0.00001 0.49512 D16 -2.69833 0.00000 0.00000 0.00001 0.00001 -2.69832 D17 -2.35997 0.00000 0.00000 -0.00003 -0.00003 -2.36000 D18 0.72977 0.00000 0.00000 -0.00003 -0.00003 0.72974 D19 -2.89627 0.00000 0.00000 0.00000 0.00000 -2.89627 D20 0.24171 0.00000 0.00000 0.00000 0.00000 0.24171 D21 -2.99467 0.00000 0.00000 0.00000 0.00000 -2.99467 D22 0.15046 0.00000 0.00000 0.00000 0.00000 0.15046 D23 -0.63698 0.00000 0.00000 0.00000 0.00000 -0.63698 D24 1.47391 0.00000 0.00000 0.00000 0.00000 1.47390 D25 -2.74058 0.00000 0.00000 0.00000 0.00000 -2.74059 D26 -0.59474 0.00000 0.00000 0.00000 0.00000 -0.59474 D27 -2.69079 0.00000 0.00000 -0.00001 -0.00001 -2.69079 D28 1.53172 0.00000 0.00000 0.00000 0.00000 1.53171 D29 0.82513 0.00000 0.00000 0.00000 0.00000 0.82513 D30 2.87316 0.00000 0.00000 0.00001 0.00001 2.87316 D31 -1.28203 0.00000 0.00000 0.00001 0.00001 -1.28203 D32 -1.25111 0.00000 0.00000 0.00001 0.00001 -1.25111 D33 0.79691 0.00000 0.00000 0.00001 0.00001 0.79692 D34 2.92491 0.00000 0.00000 0.00001 0.00001 2.92492 D35 2.87384 0.00000 0.00000 0.00000 0.00000 2.87384 D36 -1.36132 0.00000 0.00000 0.00001 0.00001 -1.36132 D37 0.76668 0.00000 0.00000 0.00001 0.00001 0.76668 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.622548D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2203 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4972 -DE/DX = 0.0 ! ! R4 R(2,6) 1.2419 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3544 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5513 -DE/DX = 0.0 ! ! R7 R(5,12) 1.7582 -DE/DX = 0.0 ! ! R8 R(5,13) 1.7552 -DE/DX = 0.0 ! ! R9 R(6,7) 1.2273 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0922 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0902 -DE/DX = 0.0 ! ! R12 R(8,11) 1.0884 -DE/DX = 0.0 ! ! R13 R(12,14) 1.8211 -DE/DX = 0.0 ! ! R14 R(13,15) 1.8278 -DE/DX = 0.0 ! ! R15 R(14,15) 1.5139 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0906 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0909 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0915 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0914 -DE/DX = 0.0 ! ! A1 A(3,1,4) 102.693 -DE/DX = 0.0 ! ! A2 A(3,1,8) 132.4341 -DE/DX = 0.0 ! ! A3 A(4,1,8) 124.827 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.3997 -DE/DX = 0.0 ! ! A5 A(1,4,6) 114.4149 -DE/DX = 0.0 ! ! A6 A(5,4,6) 122.0487 -DE/DX = 0.0 ! ! A7 A(4,5,12) 123.1233 -DE/DX = 0.0 ! ! A8 A(4,5,13) 120.9687 -DE/DX = 0.0 ! ! A9 A(12,5,13) 115.9077 -DE/DX = 0.0 ! ! A10 A(2,6,4) 111.3606 -DE/DX = 0.0 ! ! A11 A(2,6,7) 133.9579 -DE/DX = 0.0 ! ! A12 A(4,6,7) 114.5909 -DE/DX = 0.0 ! ! A13 A(1,8,9) 107.1054 -DE/DX = 0.0 ! ! A14 A(1,8,10) 110.0468 -DE/DX = 0.0 ! ! A15 A(1,8,11) 110.6603 -DE/DX = 0.0 ! ! A16 A(9,8,10) 108.4894 -DE/DX = 0.0 ! ! A17 A(9,8,11) 110.2303 -DE/DX = 0.0 ! ! A18 A(10,8,11) 110.2348 -DE/DX = 0.0 ! ! A19 A(5,12,14) 94.95 -DE/DX = 0.0 ! ! A20 A(5,13,15) 94.3586 -DE/DX = 0.0 ! ! A21 A(12,14,15) 106.9045 -DE/DX = 0.0 ! ! A22 A(12,14,16) 108.7672 -DE/DX = 0.0 ! ! A23 A(12,14,17) 107.3248 -DE/DX = 0.0 ! ! A24 A(15,14,16) 111.8567 -DE/DX = 0.0 ! ! A25 A(15,14,17) 112.1706 -DE/DX = 0.0 ! ! A26 A(16,14,17) 109.6255 -DE/DX = 0.0 ! ! A27 A(13,15,14) 108.8015 -DE/DX = 0.0 ! ! A28 A(13,15,18) 106.7985 -DE/DX = 0.0 ! ! A29 A(13,15,19) 109.4907 -DE/DX = 0.0 ! ! A30 A(14,15,18) 111.1786 -DE/DX = 0.0 ! ! A31 A(14,15,19) 111.2974 -DE/DX = 0.0 ! ! A32 A(18,15,19) 109.1597 -DE/DX = 0.0 ! ! D1 D(3,1,4,5) 112.0934 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) -51.6084 -DE/DX = 0.0 ! ! D3 D(8,1,4,5) -65.7041 -DE/DX = 0.0 ! ! D4 D(8,1,4,6) 130.594 -DE/DX = 0.0 ! ! D5 D(3,1,8,9) 117.3974 -DE/DX = 0.0 ! ! D6 D(3,1,8,10) -124.86 -DE/DX = 0.0 ! ! D7 D(3,1,8,11) -2.782 -DE/DX = 0.0 ! ! D8 D(4,1,8,9) -65.5144 -DE/DX = 0.0 ! ! D9 D(4,1,8,10) 52.2283 -DE/DX = 0.0 ! ! D10 D(4,1,8,11) 174.3063 -DE/DX = 0.0 ! ! D11 D(1,4,5,12) -7.297 -DE/DX = 0.0 ! ! D12 D(1,4,5,13) 172.9204 -DE/DX = 0.0 ! ! D13 D(6,4,5,12) 155.156 -DE/DX = 0.0 ! ! D14 D(6,4,5,13) -24.6266 -DE/DX = 0.0 ! ! D15 D(1,4,6,2) 28.3676 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -154.6032 -DE/DX = 0.0 ! ! D17 D(5,4,6,2) -135.2166 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 41.8127 -DE/DX = 0.0 ! ! D19 D(4,5,12,14) -165.9439 -DE/DX = 0.0 ! ! D20 D(13,5,12,14) 13.8488 -DE/DX = 0.0 ! ! D21 D(4,5,13,15) -171.582 -DE/DX = 0.0 ! ! D22 D(12,5,13,15) 8.6204 -DE/DX = 0.0 ! ! D23 D(5,12,14,15) -36.4963 -DE/DX = 0.0 ! ! D24 D(5,12,14,16) 84.4486 -DE/DX = 0.0 ! ! D25 D(5,12,14,17) -157.0239 -DE/DX = 0.0 ! ! D26 D(5,13,15,14) -34.0759 -DE/DX = 0.0 ! ! D27 D(5,13,15,18) -154.1707 -DE/DX = 0.0 ! ! D28 D(5,13,15,19) 87.7611 -DE/DX = 0.0 ! ! D29 D(12,14,15,13) 47.2765 -DE/DX = 0.0 ! ! D30 D(12,14,15,18) 164.6197 -DE/DX = 0.0 ! ! D31 D(12,14,15,19) -73.4551 -DE/DX = 0.0 ! ! D32 D(16,14,15,13) -71.6836 -DE/DX = 0.0 ! ! D33 D(16,14,15,18) 45.6597 -DE/DX = 0.0 ! ! D34 D(16,14,15,19) 167.5849 -DE/DX = 0.0 ! ! D35 D(17,14,15,13) 164.6588 -DE/DX = 0.0 ! ! D36 D(17,14,15,18) -77.998 -DE/DX = 0.0 ! ! D37 D(17,14,15,19) 43.9272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856064 1.104090 0.200474 2 8 0 -2.709878 -1.239865 -0.871285 3 7 0 -2.438291 1.041759 -0.870166 4 6 0 -0.966372 -0.131617 0.170009 5 6 0 0.381774 -0.028700 0.091074 6 6 0 -1.712143 -1.450657 -0.162517 7 8 0 -1.173392 -2.464956 0.270053 8 6 0 -1.882112 2.111872 1.307410 9 1 0 -2.263713 1.603610 2.195693 10 1 0 -0.871493 2.462726 1.517213 11 1 0 -2.525545 2.950592 1.048101 12 16 0 1.215227 1.497358 -0.169346 13 16 0 1.406154 -1.446023 0.241727 14 6 0 2.816453 0.733704 -0.580620 15 6 0 2.961371 -0.487590 0.302146 16 1 0 2.818748 0.471994 -1.639368 17 1 0 3.590622 1.477077 -0.385259 18 1 0 3.752008 -1.145967 -0.062255 19 1 0 3.176371 -0.207076 1.334757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.715104 0.000000 3 N 1.220305 2.297731 0.000000 4 C 1.522974 2.313507 2.150655 0.000000 5 C 2.510598 3.457075 3.165854 1.354371 0.000000 6 C 2.584416 1.241877 2.690761 1.551326 2.543769 7 O 3.634415 2.272507 3.898348 2.344640 2.895845 8 C 1.497201 4.082407 2.489240 2.676846 3.344653 9 H 2.096805 4.206039 3.121801 2.966058 3.753992 10 H 2.132855 4.774281 3.189605 2.924821 3.132372 11 H 2.139217 4.612803 2.707583 3.563998 4.271369 12 S 3.118374 4.836482 3.747921 2.743738 1.758214 13 S 4.140875 4.268842 4.712231 2.713243 1.755236 14 C 4.751812 5.875355 5.271724 3.952467 2.638199 15 C 5.074590 5.840027 5.733199 3.946054 2.628583 16 H 5.063441 5.838331 5.343478 4.238553 3.030506 17 H 5.490773 6.878538 6.064027 4.864403 3.576445 18 H 6.048327 6.513011 6.615034 4.831767 3.553910 19 H 5.322702 6.370337 6.160008 4.304028 3.064040 6 7 8 9 10 6 C 0.000000 7 O 1.227262 0.000000 8 C 3.857615 4.746130 0.000000 9 H 3.897939 4.631427 1.092243 0.000000 10 H 4.340824 5.092013 1.090167 1.771070 0.000000 11 H 4.636617 5.635764 1.088439 1.788822 1.787167 12 S 4.154556 4.647420 3.485964 4.208054 2.851459 13 S 3.144394 2.773641 4.960543 5.156177 4.700304 14 C 5.045238 5.184008 5.247906 5.854292 4.581634 15 C 4.794283 4.583370 5.588120 5.938025 4.987143 16 H 5.138740 5.311191 5.785394 6.466811 5.248323 17 H 6.061399 6.218110 5.763584 6.399262 4.949886 18 H 5.473558 5.109768 6.650775 6.989092 6.074055 19 H 5.261739 5.015183 5.564757 5.797784 4.852457 11 12 13 14 15 11 H 0.000000 12 S 4.193739 0.000000 13 S 5.953043 2.978074 0.000000 14 C 6.008683 1.821054 2.723309 0.000000 15 C 6.517959 2.685394 1.827825 1.513881 0.000000 16 H 6.475137 2.404914 3.035248 1.090616 2.170396 17 H 6.452385 2.385273 3.702637 1.090920 2.174487 18 H 7.577755 3.665228 2.384423 2.162667 1.091492 19 H 6.524177 3.002251 2.421440 2.164089 1.091421 16 17 18 19 16 H 0.000000 17 H 1.782911 0.000000 18 H 2.444598 2.647780 0.000000 19 H 3.071556 2.442628 1.778909 0.000000 Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 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 6 0 1.851233 -1.146781 0.109968 2 8 0 2.717623 1.262907 -0.792561 3 7 0 2.439437 -1.012430 -0.950744 4 6 0 0.965297 0.090967 0.160447 5 6 0 -0.382694 -0.001846 0.067554 6 6 0 1.716672 1.427413 -0.076116 7 8 0 1.178518 2.411107 0.422791 8 6 0 1.868360 -2.228808 1.144634 9 1 0 2.246604 -1.784464 2.067935 10 1 0 0.855607 -2.590039 1.324385 11 1 0 2.510762 -3.049673 0.831266 12 16 0 -1.219132 -1.503506 -0.302183 13 16 0 -1.403772 1.404991 0.310581 14 6 0 -2.815888 -0.708013 -0.667967 15 6 0 -2.962060 0.449750 0.296426 16 1 0 -2.811682 -0.373678 -1.706065 17 1 0 -3.593252 -1.460592 -0.528552 18 1 0 -3.748801 1.134334 -0.025658 19 1 0 -3.183469 0.099173 1.306017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0877592 0.6402664 0.4501027 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.07146 -89.06095 -19.21150 -19.18431 -14.53015 Alpha occ. eigenvalues -- -10.39587 -10.38716 -10.38138 -10.36344 -10.35376 Alpha occ. eigenvalues -- -10.35323 -10.34248 -8.11238 -8.10035 -6.06165 Alpha occ. eigenvalues -- -6.05759 -6.05160 -6.04965 -6.04551 -6.03951 Alpha occ. eigenvalues -- -1.15092 -1.09010 -1.06106 -1.01289 -0.92445 Alpha occ. eigenvalues -- -0.88867 -0.88182 -0.82287 -0.73778 -0.69236 Alpha occ. eigenvalues -- -0.66062 -0.61264 -0.60598 -0.59519 -0.57125 Alpha occ. eigenvalues -- -0.54916 -0.54580 -0.53608 -0.51956 -0.51563 Alpha occ. eigenvalues -- -0.50543 -0.49217 -0.48018 -0.46708 -0.46286 Alpha occ. eigenvalues -- -0.44723 -0.42807 -0.35899 -0.35450 -0.33891 Alpha occ. eigenvalues -- -0.32211 -0.30082 Alpha virt. eigenvalues -- -0.09906 0.00974 0.03720 0.06620 0.09256 Alpha virt. eigenvalues -- 0.09775 0.09968 0.12558 0.13038 0.13310 Alpha virt. eigenvalues -- 0.15649 0.16572 0.17501 0.17910 0.18758 Alpha virt. eigenvalues -- 0.21882 0.22769 0.24954 0.25620 0.28036 Alpha virt. eigenvalues -- 0.28784 0.29579 0.31153 0.31335 0.33521 Alpha virt. eigenvalues -- 0.34909 0.35326 0.36874 0.37557 0.38615 Alpha virt. eigenvalues -- 0.40504 0.43893 0.45873 0.47363 0.49023 Alpha virt. eigenvalues -- 0.50222 0.51113 0.53079 0.53554 0.54347 Alpha virt. eigenvalues -- 0.55865 0.58265 0.58904 0.59743 0.60525 Alpha virt. eigenvalues -- 0.61692 0.62172 0.63196 0.63473 0.64057 Alpha virt. eigenvalues -- 0.64647 0.66948 0.67317 0.68150 0.70160 Alpha virt. eigenvalues -- 0.70963 0.71663 0.72740 0.73348 0.74866 Alpha virt. eigenvalues -- 0.76999 0.77530 0.78602 0.81654 0.82673 Alpha virt. eigenvalues -- 0.86149 0.86893 0.88357 0.89879 0.92061 Alpha virt. eigenvalues -- 0.94192 0.95540 0.96587 0.98120 0.98346 Alpha virt. eigenvalues -- 1.00103 1.02410 1.04162 1.06136 1.06593 Alpha virt. eigenvalues -- 1.08754 1.11883 1.12579 1.13470 1.16105 Alpha virt. eigenvalues -- 1.17058 1.19272 1.22034 1.28151 1.30777 Alpha virt. eigenvalues -- 1.33407 1.35189 1.38511 1.45619 1.47508 Alpha virt. eigenvalues -- 1.48572 1.49009 1.50646 1.52000 1.53669 Alpha virt. eigenvalues -- 1.55183 1.55598 1.56975 1.57626 1.59946 Alpha virt. eigenvalues -- 1.60985 1.61783 1.63541 1.65685 1.67018 Alpha virt. eigenvalues -- 1.69211 1.70514 1.72270 1.73115 1.73589 Alpha virt. eigenvalues -- 1.74571 1.79691 1.81797 1.84291 1.84907 Alpha virt. eigenvalues -- 1.86808 1.88335 1.89929 1.93360 1.95219 Alpha virt. eigenvalues -- 1.97803 1.99175 2.00115 2.02406 2.03667 Alpha virt. eigenvalues -- 2.05276 2.05677 2.12195 2.14103 2.16408 Alpha virt. eigenvalues -- 2.17865 2.18346 2.20480 2.23903 2.26214 Alpha virt. eigenvalues -- 2.27908 2.30924 2.39218 2.40965 2.41950 Alpha virt. eigenvalues -- 2.46621 2.47395 2.50283 2.51400 2.55111 Alpha virt. eigenvalues -- 2.55919 2.60729 2.65091 2.65278 2.67741 Alpha virt. eigenvalues -- 2.69116 2.69646 2.73691 2.75555 2.75765 Alpha virt. eigenvalues -- 2.78265 2.84290 2.88573 2.91680 2.93673 Alpha virt. eigenvalues -- 2.96166 2.97095 3.02853 3.03595 3.04151 Alpha virt. eigenvalues -- 3.09628 3.14624 3.15761 3.17709 3.27402 Alpha virt. eigenvalues -- 3.30846 3.31111 3.34989 3.37603 3.47924 Alpha virt. eigenvalues -- 3.53420 3.55164 3.62850 3.73178 3.75493 Alpha virt. eigenvalues -- 3.81649 3.83198 3.85173 3.89251 3.89715 Alpha virt. eigenvalues -- 3.99594 4.06846 4.14619 4.15412 4.27826 Alpha virt. eigenvalues -- 4.58377 5.04444 5.08357 5.11303 5.23339 Alpha virt. eigenvalues -- 5.61037 5.93773 7.81528 7.90089 17.34079 Alpha virt. eigenvalues -- 17.35131 17.46665 17.48594 17.56653 17.57073 Alpha virt. eigenvalues -- 23.49376 23.90027 23.90969 23.95520 24.00286 Alpha virt. eigenvalues -- 24.03796 24.21685 35.69433 50.07461 50.17032 Alpha virt. eigenvalues -- 189.01446 189.11136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147946 -0.005477 0.563503 0.139974 -0.092816 -0.032894 2 O -0.005477 7.944423 0.043256 -0.139644 0.002503 0.559161 3 N 0.563503 0.043256 6.539171 -0.039086 -0.000890 -0.004256 4 C 0.139974 -0.139644 -0.039086 5.923293 0.452564 0.136526 5 C -0.092816 0.002503 -0.000890 0.452564 5.599133 -0.023725 6 C -0.032894 0.559161 -0.004256 0.136526 -0.023725 4.352078 7 O 0.007429 -0.061626 0.001053 -0.088274 -0.025168 0.577110 8 C 0.294612 0.001418 -0.055711 -0.070302 -0.007648 0.001772 9 H -0.037165 0.000230 -0.000143 0.000028 0.001348 0.000233 10 H -0.021740 -0.000065 0.001741 -0.004782 0.001716 -0.000098 11 H -0.032403 -0.000095 0.000354 0.007222 -0.000246 -0.000098 12 S 0.005454 0.000339 -0.001782 -0.090672 0.246616 0.002725 13 S 0.009341 0.002228 -0.000007 -0.085245 0.255587 -0.008012 14 C -0.000579 0.000004 0.000025 0.005777 -0.054556 0.000041 15 C 0.000171 0.000000 -0.000006 0.007940 -0.047016 0.000114 16 H -0.000056 -0.000003 0.000025 0.000550 -0.003880 -0.000060 17 H -0.000011 0.000000 -0.000002 -0.000128 0.003873 0.000011 18 H 0.000013 0.000000 0.000000 -0.000029 0.003477 -0.000040 19 H -0.000049 0.000001 0.000001 -0.000153 -0.004332 0.000093 7 8 9 10 11 12 1 C 0.007429 0.294612 -0.037165 -0.021740 -0.032403 0.005454 2 O -0.061626 0.001418 0.000230 -0.000065 -0.000095 0.000339 3 N 0.001053 -0.055711 -0.000143 0.001741 0.000354 -0.001782 4 C -0.088274 -0.070302 0.000028 -0.004782 0.007222 -0.090672 5 C -0.025168 -0.007648 0.001348 0.001716 -0.000246 0.246616 6 C 0.577110 0.001772 0.000233 -0.000098 -0.000098 0.002725 7 O 7.951140 0.000052 -0.000048 -0.000003 -0.000001 -0.000367 8 C 0.000052 4.901455 0.403609 0.395896 0.401206 -0.008260 9 H -0.000048 0.403609 0.490758 -0.018450 -0.016757 0.000169 10 H -0.000003 0.395896 -0.018450 0.498931 -0.018392 0.003780 11 H -0.000001 0.401206 -0.016757 -0.018392 0.496572 0.000097 12 S -0.000367 -0.008260 0.000169 0.003780 0.000097 15.569637 13 S 0.044182 0.000569 -0.000218 0.000081 0.000000 -0.071095 14 C -0.000011 0.000121 -0.000002 -0.000177 0.000001 0.272446 15 C 0.000899 -0.000021 0.000003 -0.000001 0.000000 -0.085782 16 H -0.000011 -0.000005 -0.000001 -0.000001 -0.000001 -0.056833 17 H 0.000000 0.000003 0.000001 0.000015 0.000001 -0.038850 18 H 0.000041 0.000001 0.000000 -0.000001 0.000000 0.009474 19 H 0.000013 -0.000023 0.000007 -0.000014 0.000002 0.002672 13 14 15 16 17 18 1 C 0.009341 -0.000579 0.000171 -0.000056 -0.000011 0.000013 2 O 0.002228 0.000004 0.000000 -0.000003 0.000000 0.000000 3 N -0.000007 0.000025 -0.000006 0.000025 -0.000002 0.000000 4 C -0.085245 0.005777 0.007940 0.000550 -0.000128 -0.000029 5 C 0.255587 -0.054556 -0.047016 -0.003880 0.003873 0.003477 6 C -0.008012 0.000041 0.000114 -0.000060 0.000011 -0.000040 7 O 0.044182 -0.000011 0.000899 -0.000011 0.000000 0.000041 8 C 0.000569 0.000121 -0.000021 -0.000005 0.000003 0.000001 9 H -0.000218 -0.000002 0.000003 -0.000001 0.000001 0.000000 10 H 0.000081 -0.000177 -0.000001 -0.000001 0.000015 -0.000001 11 H 0.000000 0.000001 0.000000 -0.000001 0.000001 0.000000 12 S -0.071095 0.272446 -0.085782 -0.056833 -0.038850 0.009474 13 S 15.438620 -0.055651 0.206289 0.006086 0.006193 -0.040969 14 C -0.055651 5.241877 0.258790 0.388614 0.398005 -0.015220 15 C 0.206289 0.258790 5.346986 -0.039008 -0.014523 0.398984 16 H 0.006086 0.388614 -0.039008 0.525921 -0.024324 -0.004107 17 H 0.006193 0.398005 -0.014523 -0.024324 0.492965 -0.004677 18 H -0.040969 -0.015220 0.398984 -0.004107 -0.004677 0.495450 19 H -0.048699 -0.042799 0.385424 0.006380 -0.001911 -0.028661 19 1 C -0.000049 2 O 0.000001 3 N 0.000001 4 C -0.000153 5 C -0.004332 6 C 0.000093 7 O 0.000013 8 C -0.000023 9 H 0.000007 10 H -0.000014 11 H 0.000002 12 S 0.002672 13 S -0.048699 14 C -0.042799 15 C 0.385424 16 H 0.006380 17 H -0.001911 18 H -0.028661 19 H 0.540800 Mulliken atomic charges: 1 1 C 0.054748 2 O -0.346651 3 N -0.047246 4 C -0.155559 5 C -0.306541 6 C 0.439320 7 O -0.406411 8 C -0.258743 9 H 0.176399 10 H 0.161565 11 H 0.162537 12 S 0.240231 13 S 0.340717 14 C -0.396705 15 C -0.419242 16 H 0.200714 17 H 0.183358 18 H 0.186262 19 H 0.191249 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054748 2 O -0.346651 3 N -0.047246 4 C -0.155559 5 C -0.306541 6 C 0.439320 7 O -0.406411 8 C 0.241757 12 S 0.240231 13 S 0.340717 14 C -0.012633 15 C -0.041731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.078883 2 O -0.633849 3 N 0.302027 4 C -0.576260 5 C 0.814505 6 C 0.614420 7 O -0.639013 8 C 0.071519 9 H 0.033864 10 H 0.037712 11 H 0.028934 12 S -0.246584 13 S -0.125288 14 C 0.134157 15 C 0.081362 16 H -0.012354 17 H 0.025196 18 H 0.027439 19 H -0.016670 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078883 2 O -0.633849 3 N 0.302027 4 C -0.576260 5 C 0.814505 6 C 0.614420 7 O -0.639013 8 C 0.172029 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S -0.246584 13 S -0.125288 14 C 0.147000 15 C 0.092131 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2470.9708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4644 Y= -6.9553 Z= 1.9911 Tot= 9.7020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.5960 YY= -89.5250 ZZ= -84.2045 XY= -12.5479 XZ= 9.1406 YZ= -3.9564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5125 YY= -6.4165 ZZ= -1.0960 XY= -12.5479 XZ= 9.1406 YZ= -3.9564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.9841 YYY= -35.2500 ZZZ= 3.6655 XYY= -6.9177 XXY= -25.4824 XXZ= 17.9562 XZZ= -3.0844 YZZ= -1.4916 YYZ= 2.1150 XYZ= -6.9932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1827.0378 YYYY= -1098.9809 ZZZZ= -263.5995 XXXY= -52.7614 XXXZ= 67.2932 YYYX= -58.6827 YYYZ= -24.6911 ZZZX= 15.5674 ZZZY= -10.3231 XXYY= -468.3526 XXZZ= -362.8686 YYZZ= -228.0929 XXYZ= 3.3641 YYXZ= 13.1167 ZZXY= -2.0390 N-N= 8.985350653833D+02 E-N=-4.803150802748D+03 KE= 1.269806681197D+03 Exact polarizability: 196.965 -7.448 143.676 -6.567 2.851 80.262 Approx polarizability: 218.567 -9.565 179.607 -25.273 12.480 111.094 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -421.0560 -0.0016 0.0015 0.0016 1.5695 5.6231 Low frequencies --- 11.1419 64.9987 85.6567 ****** 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 -- -421.0560 64.9920 85.6543 Red. masses -- 11.5902 5.4047 7.5931 Frc consts -- 1.2107 0.0135 0.0328 IR Inten -- 184.1371 4.2525 2.4963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.17 -0.17 0.00 0.00 0.03 -0.01 -0.01 -0.11 2 8 -0.14 -0.31 -0.07 0.13 -0.01 0.13 0.18 0.07 0.31 3 7 0.58 0.18 0.14 0.13 -0.03 0.11 0.01 0.09 -0.08 4 6 -0.12 0.01 0.24 0.00 0.01 -0.07 0.00 0.00 -0.06 5 6 -0.02 0.01 0.16 0.00 0.01 -0.09 0.00 0.01 -0.05 6 6 -0.17 -0.15 0.09 0.02 0.01 -0.05 0.01 0.01 0.09 7 8 0.14 0.07 -0.09 -0.09 0.03 -0.20 -0.12 -0.01 -0.01 8 6 -0.07 0.00 -0.24 -0.15 0.02 0.06 0.00 -0.13 -0.23 9 1 -0.03 0.07 -0.28 -0.22 0.03 0.08 0.02 -0.25 -0.19 10 1 -0.06 0.01 -0.17 -0.18 0.07 -0.03 0.00 -0.15 -0.25 11 1 -0.05 0.01 -0.22 -0.15 -0.01 0.14 -0.01 -0.10 -0.34 12 16 -0.02 -0.01 0.03 0.01 0.03 -0.19 -0.03 -0.03 0.18 13 16 -0.06 0.04 -0.02 0.00 -0.01 0.02 0.02 0.05 -0.21 14 6 0.00 0.00 0.00 -0.09 -0.01 0.16 -0.06 -0.10 0.17 15 6 -0.02 0.01 0.00 0.04 -0.08 0.26 0.01 0.06 0.00 16 1 0.01 0.01 0.00 -0.30 0.06 0.18 -0.14 -0.26 0.12 17 1 -0.01 0.01 0.00 -0.03 -0.05 0.26 -0.04 -0.08 0.35 18 1 -0.04 -0.02 -0.01 -0.05 -0.09 0.45 0.00 0.02 -0.07 19 1 -0.01 -0.01 -0.01 0.25 -0.15 0.28 0.06 0.22 0.06 4 5 6 A A A Frequencies -- 103.3815 109.1707 134.1784 Red. masses -- 2.8138 1.5660 3.6418 Frc consts -- 0.0177 0.0110 0.0386 IR Inten -- 0.9616 0.3045 7.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.02 -0.01 -0.01 0.08 -0.01 0.02 2 8 -0.02 -0.03 -0.04 0.04 0.00 0.04 -0.09 0.04 -0.01 3 7 -0.07 0.01 -0.01 -0.02 -0.01 -0.01 0.11 0.01 0.04 4 6 -0.01 0.03 0.02 0.01 0.01 0.02 -0.01 -0.08 -0.01 5 6 0.00 0.03 -0.03 0.01 0.01 0.04 -0.01 -0.07 -0.03 6 6 0.04 0.01 0.05 -0.01 0.01 -0.02 -0.08 -0.04 0.02 7 8 0.17 0.02 0.15 -0.06 0.02 -0.10 -0.13 -0.09 0.06 8 6 -0.04 0.03 0.02 -0.04 -0.03 -0.03 0.21 0.04 0.07 9 1 0.43 -0.06 -0.12 0.49 -0.17 -0.17 0.62 0.03 -0.09 10 1 -0.09 0.38 0.39 -0.11 0.37 0.36 0.20 0.26 0.44 11 1 -0.41 -0.18 -0.17 -0.46 -0.27 -0.26 -0.04 -0.10 -0.09 12 16 0.04 0.00 -0.05 0.02 0.00 0.02 -0.10 -0.01 -0.06 13 16 -0.05 0.01 -0.10 -0.01 -0.01 0.06 0.09 0.00 -0.05 14 6 -0.03 -0.08 0.09 0.05 0.01 -0.06 -0.08 0.08 0.03 15 6 0.00 -0.06 0.06 0.00 -0.01 -0.04 0.03 0.10 0.03 16 1 -0.16 -0.12 0.08 0.11 0.04 -0.05 -0.12 0.07 0.03 17 1 0.02 -0.12 0.19 0.04 0.01 -0.12 -0.12 0.12 0.08 18 1 -0.06 -0.10 0.11 0.01 0.00 -0.06 0.06 0.15 0.05 19 1 0.11 -0.03 0.09 -0.06 -0.03 -0.06 0.05 0.13 0.04 7 8 9 A A A Frequencies -- 151.1845 165.5327 245.7271 Red. masses -- 6.1446 4.9875 7.0318 Frc consts -- 0.0827 0.0805 0.2502 IR Inten -- 3.6953 1.2425 3.2886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.16 -0.02 0.02 -0.04 0.03 0.08 0.13 2 8 -0.15 -0.08 -0.03 0.15 -0.19 0.18 0.03 0.02 0.00 3 7 -0.24 0.09 0.05 -0.10 0.02 -0.09 -0.07 0.24 0.09 4 6 0.02 -0.02 0.29 -0.05 0.00 0.01 0.01 0.03 -0.05 5 6 0.03 0.01 0.11 -0.05 0.02 0.01 0.01 -0.14 -0.10 6 6 -0.09 0.00 0.05 0.05 -0.05 0.04 0.03 0.11 0.00 7 8 -0.07 0.10 -0.14 0.11 0.05 -0.11 0.19 0.21 -0.06 8 6 0.12 -0.24 -0.06 0.31 0.11 0.04 -0.06 -0.04 -0.02 9 1 0.04 -0.41 0.06 0.32 0.28 -0.05 -0.02 -0.25 0.06 10 1 0.17 -0.44 -0.16 0.41 -0.10 0.19 -0.09 0.03 -0.09 11 1 0.24 -0.07 -0.24 0.46 0.23 0.04 -0.14 -0.06 -0.15 12 16 0.08 0.04 -0.09 -0.05 0.02 -0.04 -0.18 -0.14 0.05 13 16 0.04 0.04 -0.08 -0.10 0.00 0.03 0.08 -0.13 -0.02 14 6 0.04 0.01 0.03 -0.05 0.02 -0.05 -0.02 0.12 -0.11 15 6 0.08 0.00 0.05 -0.09 -0.03 0.00 0.05 -0.04 0.08 16 1 -0.04 0.03 0.04 -0.03 0.06 -0.03 0.20 0.32 -0.05 17 1 0.07 -0.01 0.07 -0.04 0.00 -0.10 -0.15 0.20 -0.37 18 1 0.02 -0.03 0.13 -0.10 -0.03 0.03 0.04 0.03 0.29 19 1 0.18 -0.02 0.07 -0.08 -0.08 -0.01 0.17 -0.21 0.05 10 11 12 A A A Frequencies -- 252.2568 273.1958 349.4043 Red. masses -- 2.3729 5.2675 10.9960 Frc consts -- 0.0890 0.2316 0.7909 IR Inten -- 7.0719 11.8186 0.7816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 -0.07 0.05 -0.12 -0.11 0.04 0.15 2 8 -0.02 -0.01 0.02 -0.07 -0.13 0.11 -0.02 -0.18 -0.03 3 7 0.00 -0.05 -0.05 -0.16 0.13 -0.17 -0.08 0.40 0.20 4 6 -0.01 -0.01 0.01 -0.04 -0.02 0.06 -0.08 -0.03 -0.37 5 6 0.00 0.02 0.03 0.01 -0.08 0.04 -0.07 0.13 -0.39 6 6 -0.02 -0.03 0.02 -0.10 -0.06 0.08 -0.09 -0.23 -0.06 7 8 -0.06 -0.06 0.03 -0.05 0.01 -0.01 -0.04 -0.24 0.03 8 6 -0.01 0.05 0.01 -0.14 0.25 0.05 0.03 -0.06 0.03 9 1 -0.03 0.14 -0.02 -0.25 0.49 -0.02 0.13 -0.22 0.06 10 1 -0.01 0.05 0.04 -0.17 0.31 0.04 0.08 -0.18 0.10 11 1 0.00 0.03 0.09 -0.12 0.16 0.33 0.05 0.04 -0.20 12 16 0.01 0.01 0.05 0.05 -0.08 -0.04 0.10 0.03 0.06 13 16 -0.02 0.04 -0.08 0.15 -0.01 0.02 0.01 0.11 0.09 14 6 0.10 0.11 -0.10 0.05 -0.03 0.05 0.11 -0.04 -0.01 15 6 0.07 -0.11 0.14 0.11 0.07 -0.04 0.06 -0.04 0.00 16 1 0.30 0.35 -0.02 -0.01 -0.11 0.02 0.14 -0.04 -0.01 17 1 0.04 0.11 -0.40 0.02 0.02 0.16 0.10 -0.04 -0.04 18 1 -0.09 -0.15 0.44 0.17 0.08 -0.14 -0.02 -0.12 0.02 19 1 0.35 -0.34 0.12 0.02 0.16 -0.03 0.10 -0.09 -0.01 13 14 15 A A A Frequencies -- 404.4343 465.1571 486.1101 Red. masses -- 8.0513 6.6709 4.6626 Frc consts -- 0.7759 0.8504 0.6492 IR Inten -- 4.4500 2.9008 1.5965 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.02 0.05 -0.04 -0.12 -0.09 0.07 0.06 0.04 2 8 0.09 -0.04 -0.08 -0.12 -0.04 0.04 0.07 0.04 -0.03 3 7 -0.05 0.32 -0.10 0.04 -0.05 -0.04 -0.02 0.03 -0.01 4 6 0.18 -0.05 0.13 0.05 -0.05 0.06 0.00 0.01 0.06 5 6 0.12 -0.02 0.16 0.08 0.09 -0.26 -0.03 0.03 0.15 6 6 0.10 -0.15 -0.02 -0.06 0.04 0.12 0.06 -0.02 -0.04 7 8 -0.04 -0.23 -0.03 0.00 0.14 -0.02 0.01 -0.07 0.00 8 6 -0.09 0.05 0.05 0.00 -0.02 0.04 0.00 0.02 -0.01 9 1 -0.23 -0.05 0.15 0.00 0.18 -0.06 -0.03 -0.09 0.05 10 1 -0.24 0.36 -0.20 0.02 -0.01 0.13 -0.04 0.08 -0.10 11 1 -0.27 -0.16 0.23 0.03 -0.05 0.19 -0.05 -0.01 -0.04 12 16 -0.04 0.17 0.02 -0.07 0.23 0.09 -0.12 -0.06 -0.02 13 16 -0.07 -0.13 -0.06 0.10 -0.09 0.03 0.04 0.19 0.05 14 6 -0.10 0.03 -0.01 -0.10 -0.14 -0.11 -0.09 -0.18 -0.12 15 6 -0.13 -0.02 0.01 0.07 -0.17 -0.08 0.13 -0.15 -0.10 16 1 -0.13 0.05 -0.01 -0.32 -0.32 -0.17 -0.29 -0.38 -0.19 17 1 0.00 -0.08 -0.03 0.04 -0.23 0.18 -0.08 -0.13 0.21 18 1 -0.06 0.07 0.02 0.03 -0.09 0.20 -0.06 -0.23 0.23 19 1 -0.15 -0.02 0.01 0.25 -0.34 -0.09 0.41 -0.35 -0.10 16 17 18 A A A Frequencies -- 503.8171 508.8566 575.3479 Red. masses -- 6.9375 4.9864 10.4049 Frc consts -- 1.0375 0.7607 2.0293 IR Inten -- 13.3325 15.6309 12.1305 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 -0.12 0.00 0.18 0.33 0.18 -0.18 0.08 -0.03 2 8 -0.11 -0.08 0.05 -0.04 -0.16 0.05 0.12 0.06 -0.15 3 7 0.04 0.00 -0.18 -0.05 -0.24 -0.01 -0.03 -0.03 0.06 4 6 0.07 -0.10 0.05 -0.02 0.10 -0.03 0.06 0.15 0.52 5 6 0.06 0.02 -0.28 0.01 0.01 -0.07 0.10 0.14 -0.45 6 6 -0.03 0.03 0.11 -0.06 0.01 -0.03 0.26 -0.03 0.09 7 8 0.01 0.12 -0.03 -0.06 -0.02 0.06 -0.12 -0.18 -0.03 8 6 -0.01 -0.08 0.09 0.01 0.11 -0.14 -0.01 0.11 -0.10 9 1 -0.19 -0.15 0.20 -0.03 -0.41 0.12 0.05 0.24 -0.18 10 1 -0.19 0.28 -0.20 -0.07 0.19 -0.45 0.07 -0.04 0.05 11 1 -0.21 -0.33 0.34 -0.12 0.13 -0.46 0.11 0.22 -0.14 12 16 0.00 -0.11 0.00 0.00 0.04 0.01 -0.04 -0.13 0.01 13 16 -0.12 0.16 0.05 0.03 -0.05 0.00 -0.02 -0.02 0.03 14 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.01 0.04 0.02 15 6 -0.05 0.04 0.02 0.01 0.00 0.00 -0.02 0.04 0.02 16 1 0.11 0.07 0.06 -0.03 -0.01 -0.01 0.05 0.08 0.04 17 1 -0.01 0.06 -0.06 0.01 -0.01 0.02 -0.07 0.08 -0.05 18 1 -0.09 -0.04 -0.09 0.03 0.02 0.03 0.00 0.04 -0.02 19 1 -0.10 0.08 0.02 0.03 -0.02 0.00 -0.05 0.07 0.02 19 20 21 A A A Frequencies -- 686.7379 697.4959 721.5673 Red. masses -- 4.7380 3.9074 10.3178 Frc consts -- 1.3165 1.1200 3.1651 IR Inten -- 2.3232 1.8883 70.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.02 -0.02 0.04 0.11 0.09 2 8 -0.01 0.05 0.01 0.00 -0.05 0.00 -0.05 0.40 0.09 3 7 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.04 -0.09 -0.01 4 6 0.00 -0.04 0.01 0.01 0.05 -0.02 -0.13 -0.27 0.12 5 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.15 -0.06 -0.11 6 6 -0.02 -0.05 0.03 0.01 0.04 -0.02 -0.17 -0.38 0.08 7 8 0.04 0.00 -0.02 -0.03 0.01 0.03 0.30 -0.06 -0.20 8 6 0.00 0.03 -0.02 0.00 -0.02 0.02 0.00 0.10 -0.06 9 1 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.06 -0.08 0.05 10 1 0.00 0.03 -0.03 0.01 -0.04 0.04 -0.07 0.20 -0.22 11 1 0.00 0.03 -0.04 0.01 -0.02 0.03 -0.09 0.05 -0.11 12 16 0.05 -0.01 0.01 0.16 -0.07 0.05 0.08 0.03 0.03 13 16 0.17 0.09 -0.01 -0.02 -0.02 0.01 -0.06 -0.03 0.02 14 6 -0.13 -0.06 -0.03 -0.34 0.11 -0.15 -0.05 0.05 -0.03 15 6 -0.41 -0.12 0.08 0.01 0.10 -0.03 0.11 0.07 -0.03 16 1 0.15 0.24 0.06 -0.37 -0.08 -0.21 -0.10 -0.09 -0.08 17 1 -0.04 -0.26 -0.54 -0.34 0.16 0.13 -0.08 0.13 0.17 18 1 -0.36 -0.10 -0.01 -0.05 0.28 0.49 0.06 0.10 0.16 19 1 -0.36 -0.04 0.11 0.29 -0.20 -0.07 0.20 -0.06 -0.05 22 23 24 A A A Frequencies -- 745.9730 832.4776 865.4350 Red. masses -- 10.4547 8.6363 5.3820 Frc consts -- 3.4277 3.5263 2.3750 IR Inten -- 28.2901 11.8045 1.2887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.07 -0.13 -0.02 0.05 0.01 0.06 -0.05 2 8 -0.15 0.01 -0.10 -0.01 0.01 0.13 -0.06 0.06 0.05 3 7 -0.03 -0.06 0.08 -0.05 -0.02 0.08 0.02 -0.02 -0.10 4 6 0.27 -0.11 -0.34 0.41 -0.08 0.03 0.07 0.29 -0.06 5 6 0.23 -0.01 0.13 0.42 -0.05 -0.02 0.06 0.35 0.07 6 6 0.27 -0.12 0.57 -0.34 -0.03 -0.29 -0.12 -0.18 0.05 7 8 -0.08 0.05 -0.15 0.09 0.00 0.07 0.06 -0.03 -0.04 8 6 -0.02 0.13 -0.11 -0.05 0.09 -0.10 0.00 -0.13 0.15 9 1 0.06 0.05 -0.10 0.08 0.29 -0.25 0.03 -0.19 0.16 10 1 0.04 0.00 -0.04 0.08 -0.12 0.17 0.02 -0.18 0.12 11 1 0.04 0.25 -0.28 0.13 0.25 -0.14 0.01 -0.11 0.09 12 16 -0.03 -0.03 -0.01 -0.04 -0.03 -0.01 -0.04 -0.06 -0.02 13 16 -0.07 0.04 0.00 -0.08 0.06 0.01 0.02 -0.05 -0.01 14 6 -0.03 0.01 -0.01 -0.02 0.03 -0.01 -0.08 -0.04 0.01 15 6 0.01 0.00 -0.01 -0.03 -0.02 -0.01 0.08 -0.06 0.03 16 1 -0.09 -0.02 -0.02 -0.12 -0.03 -0.02 0.10 0.24 0.10 17 1 -0.02 0.02 0.07 0.05 -0.03 0.10 -0.24 0.07 -0.27 18 1 0.04 0.04 -0.01 0.00 0.01 -0.03 0.33 0.11 -0.26 19 1 -0.04 -0.01 -0.02 -0.08 -0.05 -0.03 -0.20 0.21 0.06 25 26 27 A A A Frequencies -- 882.0257 976.1486 985.5136 Red. masses -- 1.8376 2.9063 1.7194 Frc consts -- 0.8423 1.6316 0.9839 IR Inten -- 9.7678 31.6822 4.6705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.05 -0.15 0.06 -0.02 0.07 -0.02 2 8 0.01 -0.02 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 3 7 -0.01 0.00 0.03 -0.03 0.00 0.10 0.02 0.00 -0.05 4 6 -0.01 -0.08 0.02 0.02 -0.06 -0.02 0.03 0.01 0.00 5 6 -0.01 -0.04 -0.01 -0.05 0.24 0.05 0.03 -0.09 -0.01 6 6 0.02 0.04 -0.02 -0.01 0.01 -0.03 0.00 -0.01 0.01 7 8 -0.01 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 8 6 0.00 0.04 -0.04 0.06 0.08 -0.15 -0.04 -0.03 0.06 9 1 -0.01 0.05 -0.04 -0.14 0.26 -0.16 0.08 -0.09 0.05 10 1 -0.01 0.06 -0.05 -0.07 0.40 -0.23 0.04 -0.21 0.13 11 1 -0.01 0.03 -0.02 -0.06 -0.12 0.15 0.04 0.08 -0.08 12 16 0.02 0.03 0.01 -0.01 -0.03 -0.02 0.00 0.03 -0.01 13 16 -0.02 0.03 0.00 0.01 -0.05 0.00 -0.01 0.00 0.02 14 6 -0.14 -0.08 0.00 0.01 -0.06 0.07 -0.04 -0.09 0.09 15 6 0.14 -0.07 0.04 -0.02 0.07 -0.07 0.00 0.08 -0.10 16 1 0.21 0.30 0.12 0.32 0.00 0.09 0.49 0.03 0.13 17 1 -0.32 0.03 -0.44 -0.19 0.10 -0.21 -0.23 0.02 -0.39 18 1 0.42 0.07 -0.37 -0.22 -0.01 0.25 -0.29 -0.09 0.25 19 1 -0.27 0.28 0.07 0.40 0.04 0.01 0.48 0.05 0.00 28 29 30 A A A Frequencies -- 1016.8375 1035.3150 1061.8270 Red. masses -- 2.0253 2.7228 1.7974 Frc consts -- 1.2338 1.7196 1.1940 IR Inten -- 1.7601 51.5079 18.2000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.10 0.09 0.07 2 8 0.00 0.00 0.00 -0.03 0.02 0.01 0.01 0.00 -0.01 3 7 0.00 0.00 0.00 -0.04 -0.03 0.06 0.00 0.00 -0.03 4 6 0.00 0.01 0.00 -0.02 0.26 -0.03 -0.01 -0.11 0.00 5 6 0.00 -0.01 0.00 0.00 -0.18 -0.02 -0.04 0.09 0.01 6 6 0.00 0.00 0.00 -0.01 -0.07 0.03 0.01 0.02 0.00 7 8 0.00 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.01 0.01 8 6 0.00 0.00 -0.01 0.01 -0.08 -0.13 -0.13 -0.07 -0.05 9 1 -0.01 0.02 -0.01 -0.09 0.56 -0.38 0.19 0.39 -0.38 10 1 0.00 0.02 0.00 -0.02 0.20 0.20 0.10 -0.36 0.57 11 1 0.00 -0.02 0.03 0.11 -0.22 0.48 0.29 0.20 0.10 12 16 0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 13 16 0.02 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 0.00 14 6 -0.04 0.16 0.13 -0.02 -0.01 0.00 0.01 0.00 -0.01 15 6 0.01 -0.16 -0.14 0.02 0.01 0.00 -0.01 -0.01 0.01 16 1 -0.03 0.20 0.15 0.05 -0.01 0.00 -0.04 -0.01 -0.01 17 1 -0.31 0.47 0.24 0.05 -0.10 -0.06 -0.02 0.05 0.04 18 1 -0.23 -0.51 -0.30 -0.01 -0.03 -0.01 0.03 0.03 0.00 19 1 0.02 -0.20 -0.15 0.01 0.00 0.00 -0.03 0.00 0.01 31 32 33 A A A Frequencies -- 1092.3596 1145.6732 1194.0133 Red. masses -- 2.3086 1.0474 1.4471 Frc consts -- 1.6230 0.8100 1.2155 IR Inten -- 23.8114 1.3141 7.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.12 -0.02 0.00 -0.01 0.00 0.02 0.01 0.00 5 6 0.03 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.10 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.11 0.39 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 -0.09 -0.51 0.59 0.00 0.00 0.00 -0.01 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 13 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.03 -0.08 -0.11 15 6 -0.01 0.00 0.00 0.02 0.01 -0.02 0.01 0.08 0.12 16 1 0.00 0.00 0.00 -0.42 0.41 0.08 -0.02 -0.17 -0.15 17 1 -0.01 0.01 0.00 0.28 -0.30 -0.10 -0.43 0.45 0.14 18 1 0.02 0.03 0.01 -0.19 -0.30 -0.16 -0.36 -0.50 -0.25 19 1 -0.01 0.00 0.00 0.33 0.42 0.18 -0.06 0.19 0.15 34 35 36 A A A Frequencies -- 1278.4211 1300.3963 1337.6283 Red. masses -- 13.2596 1.3259 1.2343 Frc consts -- 12.7681 1.3210 1.3012 IR Inten -- 72.8071 5.7937 28.0743 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.49 -0.02 -0.33 0.01 0.00 -0.01 -0.01 0.00 0.00 3 7 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 5 6 -0.10 -0.02 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 6 6 -0.36 -0.39 0.19 -0.01 -0.01 0.01 0.01 0.00 0.00 7 8 -0.19 0.37 0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.05 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.01 -0.03 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.09 -0.10 -0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 14 6 -0.02 0.02 -0.01 0.09 -0.07 -0.02 -0.03 0.09 -0.02 15 6 0.02 0.00 0.02 -0.08 -0.07 -0.04 -0.04 -0.10 0.01 16 1 0.12 -0.14 -0.06 -0.32 0.30 0.09 0.40 -0.49 -0.20 17 1 0.10 -0.10 0.00 -0.34 0.41 0.13 0.10 -0.01 0.12 18 1 -0.01 -0.07 -0.06 0.26 0.44 0.20 0.14 0.05 -0.09 19 1 -0.02 0.01 0.01 0.25 0.28 0.15 0.33 0.54 0.30 37 38 39 A A A Frequencies -- 1391.9029 1470.2738 1474.1558 Red. masses -- 1.2228 1.0529 1.0763 Frc consts -- 1.3958 1.3410 1.3781 IR Inten -- 18.1308 23.5985 12.2723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 -0.01 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 7 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.09 0.10 -0.05 0.02 0.00 0.00 0.01 0.00 9 1 0.16 0.52 -0.27 0.63 -0.28 -0.14 0.03 0.04 -0.03 10 1 -0.22 0.25 -0.48 -0.10 0.02 -0.39 0.03 -0.09 -0.05 11 1 0.09 0.20 -0.46 0.27 0.06 0.51 -0.08 -0.06 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 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 0.03 0.02 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.04 16 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.37 -0.33 -0.08 17 1 -0.01 0.01 0.01 0.00 0.00 0.01 -0.11 0.04 -0.48 18 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.20 0.05 -0.43 19 1 0.01 0.01 0.00 0.01 0.00 0.00 0.39 -0.30 0.00 40 41 42 A A A Frequencies -- 1475.9175 1489.9457 1523.3831 Red. masses -- 1.0527 1.1102 9.6973 Frc consts -- 1.3511 1.4521 13.2593 IR Inten -- 16.8404 1.9870 291.7302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.09 0.04 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.03 0.05 3 7 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 -0.04 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.60 0.06 0.04 5 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.61 -0.07 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.05 -0.06 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 8 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.02 9 1 -0.15 -0.27 0.16 -0.02 0.00 0.01 0.16 -0.05 -0.03 10 1 -0.17 0.58 0.30 0.00 0.01 0.02 -0.13 0.21 -0.15 11 1 0.50 0.38 -0.05 0.01 0.01 -0.01 0.20 0.12 0.05 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.01 -0.03 -0.04 -0.04 0.02 0.01 0.01 15 6 0.00 0.00 0.00 -0.05 0.04 0.04 0.02 -0.01 0.00 16 1 -0.07 -0.06 -0.02 0.35 0.35 0.09 -0.09 0.04 0.01 17 1 -0.02 0.01 -0.08 0.09 -0.06 0.46 0.09 -0.05 -0.02 18 1 0.02 0.00 -0.05 0.19 0.07 -0.45 0.10 0.08 0.03 19 1 0.05 -0.03 0.00 0.40 -0.34 -0.01 -0.05 -0.04 -0.03 43 44 45 A A A Frequencies -- 1743.1476 1887.7280 3069.0814 Red. masses -- 12.8090 11.2964 1.0339 Frc consts -- 22.9316 23.7175 5.7377 IR Inten -- 247.1168 23.2497 4.7286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.17 -0.30 -0.17 0.63 0.00 0.00 0.00 2 8 0.19 -0.03 -0.13 -0.05 0.01 0.04 0.00 0.00 0.00 3 7 0.05 -0.01 -0.12 0.26 0.06 -0.47 0.00 0.00 0.00 4 6 0.08 0.05 -0.01 -0.09 0.06 0.00 0.00 0.00 0.00 5 6 -0.11 0.00 -0.01 0.07 -0.02 0.00 0.00 0.00 0.00 6 6 -0.48 0.54 0.39 0.13 -0.09 -0.10 0.00 0.00 0.00 7 8 0.16 -0.35 -0.16 -0.04 0.05 0.03 0.00 0.00 0.00 8 6 0.00 0.02 -0.01 0.01 0.04 -0.05 0.00 0.02 -0.04 9 1 0.03 0.04 -0.02 0.10 0.18 -0.13 0.24 0.28 0.57 10 1 -0.01 0.03 -0.08 -0.05 0.07 -0.23 -0.50 -0.18 0.08 11 1 -0.01 0.02 -0.03 -0.03 -0.03 0.06 0.29 -0.37 -0.15 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3081.8530 3090.2157 3140.3982 Red. masses -- 1.0580 1.0588 1.1074 Frc consts -- 5.9204 5.9573 6.4347 IR Inten -- 11.4688 11.1600 1.3385 Atom AN X Y Z X Y Z X Y Z 1 6 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.00 -0.04 -0.02 -0.05 0.02 0.03 -0.02 15 6 -0.05 0.01 0.04 0.00 0.00 0.01 0.03 -0.05 0.06 16 1 0.00 0.02 -0.06 -0.02 -0.23 0.70 0.00 -0.07 0.22 17 1 -0.11 -0.11 0.02 0.46 0.45 -0.10 -0.27 -0.26 0.05 18 1 0.44 -0.39 0.20 0.02 -0.02 0.01 -0.52 0.45 -0.21 19 1 0.14 0.25 -0.70 0.03 0.05 -0.16 0.11 0.16 -0.49 49 50 51 A A A Frequencies -- 3155.0836 3156.8611 3182.9290 Red. masses -- 1.1015 1.1097 1.1057 Frc consts -- 6.4606 6.5160 6.5998 IR Inten -- 1.0213 4.7114 3.2131 Atom AN X Y Z X Y Z X Y Z 1 6 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.06 -0.05 -0.04 0.00 0.00 0.00 0.07 -0.05 -0.04 9 1 0.23 0.27 0.58 0.00 0.00 -0.01 0.09 0.09 0.19 10 1 0.64 0.22 -0.12 -0.01 0.00 0.00 -0.44 -0.17 0.07 11 1 -0.13 0.15 0.05 0.00 0.00 0.00 -0.50 0.64 0.25 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 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 -0.04 -0.05 0.06 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.18 -0.59 0.00 0.00 0.00 17 1 0.01 0.01 0.00 0.46 0.44 -0.08 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.22 0.19 -0.09 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.07 0.10 -0.30 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 16 and mass 31.97207 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 200.99182 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1659.136742818.734714009.62131 X 0.99925 -0.03529 0.01609 Y 0.03569 0.99905 -0.02509 Z -0.01519 0.02565 0.99956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05220 0.03073 0.02160 Rotational constants (GHZ): 1.08776 0.64027 0.45010 1 imaginary frequencies ignored. Zero-point vibrational energy 341337.2 (Joules/Mol) 81.58155 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.51 123.24 148.74 157.07 193.05 (Kelvin) 217.52 238.16 353.55 362.94 393.07 502.71 581.89 669.26 699.40 724.88 732.13 827.80 988.06 1003.54 1038.17 1073.29 1197.75 1245.17 1269.04 1404.46 1417.93 1463.00 1489.59 1527.73 1571.66 1648.37 1717.92 1839.36 1870.98 1924.55 2002.64 2115.39 2120.98 2123.51 2143.70 2191.81 2508.00 2716.02 4415.72 4434.09 4446.13 4518.33 4539.46 4542.01 4579.52 Zero-point correction= 0.130008 (Hartree/Particle) Thermal correction to Energy= 0.141907 Thermal correction to Enthalpy= 0.142851 Thermal correction to Gibbs Free Energy= 0.091211 Sum of electronic and zero-point Energies= -1272.222441 Sum of electronic and thermal Energies= -1272.210543 Sum of electronic and thermal Enthalpies= -1272.209599 Sum of electronic and thermal Free Energies= -1272.261239 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.048 42.372 108.685 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.799 Rotational 0.889 2.981 31.306 Vibrational 87.270 36.410 35.580 Vibration 1 0.597 1.971 4.300 Vibration 2 0.601 1.959 3.757 Vibration 3 0.605 1.946 3.390 Vibration 4 0.606 1.942 3.284 Vibration 5 0.613 1.919 2.885 Vibration 6 0.619 1.901 2.657 Vibration 7 0.624 1.885 2.486 Vibration 8 0.660 1.770 1.761 Vibration 9 0.664 1.759 1.715 Vibration 10 0.676 1.723 1.576 Vibration 11 0.727 1.576 1.169 Vibration 12 0.770 1.461 0.946 Vibration 13 0.823 1.327 0.751 Vibration 14 0.842 1.281 0.694 Vibration 15 0.859 1.242 0.649 Vibration 16 0.864 1.230 0.636 Vibration 17 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.111151D-41 -41.954089 -96.602859 Total V=0 0.700697D+18 17.845530 41.090852 Vib (Bot) 0.640210D-56 -56.193678 -129.390724 Vib (Bot) 1 0.317544D+01 0.501803 1.155445 Vib (Bot) 2 0.240218D+01 0.380605 0.876376 Vib (Bot) 3 0.198383D+01 0.297504 0.685029 Vib (Bot) 4 0.187640D+01 0.273325 0.629354 Vib (Bot) 5 0.151775D+01 0.181199 0.417226 Vib (Bot) 6 0.134074D+01 0.127345 0.293223 Vib (Bot) 7 0.121919D+01 0.086072 0.198189 Vib (Bot) 8 0.795858D+00 -0.099164 -0.228334 Vib (Bot) 9 0.772872D+00 -0.111892 -0.257641 Vib (Bot) 10 0.706253D+00 -0.151040 -0.347782 Vib (Bot) 11 0.528244D+00 -0.277165 -0.638196 Vib (Bot) 12 0.439270D+00 -0.357268 -0.822640 Vib (Bot) 13 0.364094D+00 -0.438787 -1.010344 Vib (Bot) 14 0.342243D+00 -0.465665 -1.072234 Vib (Bot) 15 0.325109D+00 -0.487971 -1.123595 Vib (Bot) 16 0.320438D+00 -0.494256 -1.138067 Vib (Bot) 17 0.266085D+00 -0.574979 -1.323939 Vib (V=0) 0.403591D+04 3.605941 8.302986 Vib (V=0) 1 0.371456D+01 0.569907 1.312260 Vib (V=0) 2 0.295366D+01 0.470361 1.083046 Vib (V=0) 3 0.254587D+01 0.405836 0.934472 Vib (V=0) 4 0.244187D+01 0.387723 0.892765 Vib (V=0) 5 0.209798D+01 0.321802 0.740977 Vib (V=0) 6 0.193094D+01 0.285769 0.658007 Vib (V=0) 7 0.181774D+01 0.259531 0.597592 Vib (V=0) 8 0.143989D+01 0.158329 0.364566 Vib (V=0) 9 0.142051D+01 0.152443 0.351013 Vib (V=0) 10 0.136533D+01 0.135237 0.311395 Vib (V=0) 11 0.122735D+01 0.088969 0.204860 Vib (V=0) 12 0.116555D+01 0.066531 0.153194 Vib (V=0) 13 0.111852D+01 0.048643 0.112004 Vib (V=0) 14 0.110591D+01 0.043721 0.100671 Vib (V=0) 15 0.109640D+01 0.039970 0.092034 Vib (V=0) 16 0.109387D+01 0.038965 0.089721 Vib (V=0) 17 0.106639D+01 0.027917 0.064282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112001D+09 8.049223 18.534020 Rotational 0.155012D+07 6.190366 14.253845 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000070 -0.000000500 0.000001108 2 8 0.000000253 -0.000000762 0.000000642 3 7 0.000000370 -0.000000996 -0.000000265 4 6 -0.000001251 0.000000122 -0.000001612 5 6 0.000000154 0.000000505 0.000000269 6 6 0.000000155 0.000000039 0.000000285 7 8 0.000000371 -0.000000713 0.000000650 8 6 -0.000000738 -0.000000154 0.000000444 9 1 -0.000000056 0.000000066 0.000000006 10 1 0.000000705 0.000000171 -0.000000808 11 1 -0.000000502 -0.000000355 -0.000000289 12 16 -0.000000067 0.000000138 -0.000000015 13 16 0.000000335 0.000000336 0.000000474 14 6 0.000000161 -0.000000152 -0.000000067 15 6 0.000000062 0.000000638 -0.000000353 16 1 -0.000000165 0.000000096 -0.000000132 17 1 -0.000000169 0.000000385 -0.000000412 18 1 0.000000254 0.000000571 0.000000127 19 1 0.000000057 0.000000565 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001612 RMS 0.000000496 1\1\GINC-CX1-1-10-1\Freq\RwB97XD\6-311G(d,p)\C7H7N1O2S2\RZEPA\14-Nov-2 012\0\\# opt(calcall,ts,noeigentest) rwb97xd/6-311g(d,p) integral=grid =ultrafine\\Title Card Required\\0,1\C,-1.8560642334,1.1040896531,0.20 04744753\O,-2.7098776559,-1.2398650613,-0.8712845064\N,-2.4382909119,1 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T. A. EDISON. Job cpu time: 0 days 8 hours 18 minutes 17.5 seconds. File lengths (MBytes): RWF= 180 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 14 07:51:46 2012.