Job submitted to: compute-0-0.local Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/dsmall/36054/Gau-14106.inp" -scrdir="/scr/dsmall/36054/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 14107. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 31-Oct-2017 ****************************************** %oldchk=stable_reopt.chk %nproc=16 Will use up to 16 processors via shared memory. %mem=120GB %chk=uopt.chk Copying data from "stable_reopt.chk" to current chk file "uopt.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ----------------------------------------------------------------- #p opt freq ub3lyp/gen guess=read geom=connectivity symmetry=none ----------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=3,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=3/2; 99//99; 2/9=110,15=3/2; 3/5=7,6=1,11=2,25=1,30=1,71=1,74=-5,82=7,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Oct 31 17:39:20 2017, MaxMem= 16106127360 cpu: 1.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) ------ DUJDAN ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cr 20.28995 26.02912 -4.49652 S 20.97545 26.89613 -6.54034 S 19.62263 24.29737 -5.89487 S 18.26824 26.89382 -5.24852 C 22.49101 27.62832 -6.31044 C 17.4946 27.62704 -3.92579 C 19.99332 22.83253 -5.11848 C 23.08529 27.62718 -5.06706 S 22.3117 26.89386 -3.74437 S 19.60458 26.89623 -2.45259 C 18.08893 27.62824 -2.68244 C 20.58689 22.8325 -3.87479 S 20.95734 24.29731 -3.09822 H 19.74759 21.90617 -5.63293 H 20.83274 21.90611 -3.36045 H 17.61081 28.09206 -1.82252 H 16.52477 28.08982 -4.09445 H 24.05508 28.09005 -4.89837 H 22.96911 28.09215 -7.17036 Add virtual bond connecting atoms S2 and Cr1 Dist= 4.39D+00. Add virtual bond connecting atoms S9 and Cr1 Dist= 4.39D+00. Add virtual bond connecting atoms S4 and Cr1 Dist= 4.39D+00. Add virtual bond connecting atoms S10 and Cr1 Dist= 4.39D+00. Add virtual bond connecting atoms S3 and Cr1 Dist= 4.39D+00. Add virtual bond connecting atoms S13 and Cr1 Dist= 4.39D+00. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 19 NQM= 19 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 52 32 32 32 12 12 12 12 32 32 AtmWgt= 51.9405097 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 31.9720718 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 24.0000000 16.0000000 16.0000000 16.0000000 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 16.0000000 Atom 11 12 13 14 15 16 17 18 19 IAtWgt= 12 12 32 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Oct 31 17:39:21 2017, MaxMem= 16106127360 cpu: 9.0 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3235 estimate D2E/DX2 ! ! R2 R(1,3) 2.3237 estimate D2E/DX2 ! ! R3 R(1,4) 2.3239 estimate D2E/DX2 ! ! R4 R(1,9) 2.324 estimate D2E/DX2 ! ! R5 R(1,10) 2.3236 estimate D2E/DX2 ! ! R6 R(1,13) 2.3237 estimate D2E/DX2 ! ! R7 R(2,5) 1.6988 estimate D2E/DX2 ! ! R8 R(3,7) 1.6988 estimate D2E/DX2 ! ! R9 R(4,6) 1.6988 estimate D2E/DX2 ! ! R10 R(5,8) 1.3781 estimate D2E/DX2 ! ! R11 R(5,19) 1.0877 estimate D2E/DX2 ! ! R12 R(6,11) 1.3781 estimate D2E/DX2 ! ! R13 R(6,17) 1.0877 estimate D2E/DX2 ! ! R14 R(7,12) 1.3781 estimate D2E/DX2 ! ! R15 R(7,14) 1.0877 estimate D2E/DX2 ! ! R16 R(8,9) 1.6987 estimate D2E/DX2 ! ! R17 R(8,18) 1.0877 estimate D2E/DX2 ! ! R18 R(10,11) 1.6988 estimate D2E/DX2 ! ! R19 R(11,16) 1.0877 estimate D2E/DX2 ! ! R20 R(12,13) 1.6988 estimate D2E/DX2 ! ! R21 R(12,15) 1.0877 estimate D2E/DX2 ! ! A1 A(2,1,3) 80.4144 estimate D2E/DX2 ! ! A2 A(2,1,4) 80.3969 estimate D2E/DX2 ! ! A3 A(2,1,9) 83.6378 estimate D2E/DX2 ! ! A4 A(2,1,10) 136.1792 estimate D2E/DX2 ! ! A5 A(2,1,13) 136.2746 estimate D2E/DX2 ! ! A6 A(3,1,4) 80.3711 estimate D2E/DX2 ! ! A7 A(3,1,9) 136.2108 estimate D2E/DX2 ! ! A8 A(3,1,10) 136.2808 estimate D2E/DX2 ! ! A9 A(3,1,13) 83.6375 estimate D2E/DX2 ! ! A10 A(4,1,9) 136.3109 estimate D2E/DX2 ! ! A11 A(4,1,10) 83.638 estimate D2E/DX2 ! ! A12 A(4,1,13) 136.2101 estimate D2E/DX2 ! ! A13 A(9,1,10) 80.3898 estimate D2E/DX2 ! ! A14 A(9,1,13) 80.3694 estimate D2E/DX2 ! ! A15 A(10,1,13) 80.4164 estimate D2E/DX2 ! ! A16 A(1,2,5) 107.7575 estimate D2E/DX2 ! ! A17 A(1,3,7) 107.7537 estimate D2E/DX2 ! ! A18 A(1,4,6) 107.7483 estimate D2E/DX2 ! ! A19 A(2,5,8) 120.4289 estimate D2E/DX2 ! ! A20 A(2,5,19) 117.9649 estimate D2E/DX2 ! ! A21 A(8,5,19) 121.6062 estimate D2E/DX2 ! ! A22 A(4,6,11) 120.4296 estimate D2E/DX2 ! ! A23 A(4,6,17) 117.9663 estimate D2E/DX2 ! ! A24 A(11,6,17) 121.6041 estimate D2E/DX2 ! ! A25 A(3,7,12) 120.428 estimate D2E/DX2 ! ! A26 A(3,7,14) 117.9632 estimate D2E/DX2 ! ! A27 A(12,7,14) 121.6088 estimate D2E/DX2 ! ! A28 A(5,8,9) 120.4301 estimate D2E/DX2 ! ! A29 A(5,8,18) 121.6036 estimate D2E/DX2 ! ! A30 A(9,8,18) 117.9663 estimate D2E/DX2 ! ! A31 A(1,9,8) 107.7457 estimate D2E/DX2 ! ! A32 A(1,10,11) 107.7548 estimate D2E/DX2 ! ! A33 A(6,11,10) 120.4293 estimate D2E/DX2 ! ! A34 A(6,11,16) 121.605 estimate D2E/DX2 ! ! A35 A(10,11,16) 117.9657 estimate D2E/DX2 ! ! A36 A(7,12,13) 120.4281 estimate D2E/DX2 ! ! A37 A(7,12,15) 121.6083 estimate D2E/DX2 ! ! A38 A(13,12,15) 117.9637 estimate D2E/DX2 ! ! A39 A(1,13,12) 107.7527 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -139.086 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 139.1629 estimate D2E/DX2 ! ! D3 D(9,1,2,5) -0.0187 estimate D2E/DX2 ! ! D4 D(10,1,2,5) 68.9555 estimate D2E/DX2 ! ! D5 D(13,1,2,5) -68.9118 estimate D2E/DX2 ! ! D6 D(2,1,3,7) 139.1323 estimate D2E/DX2 ! ! D7 D(4,1,3,7) -139.0863 estimate D2E/DX2 ! ! D8 D(9,1,3,7) 68.9223 estimate D2E/DX2 ! ! D9 D(10,1,3,7) -68.9656 estimate D2E/DX2 ! ! D10 D(13,1,3,7) -0.0038 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -139.0325 estimate D2E/DX2 ! ! D12 D(3,1,4,6) 139.1656 estimate D2E/DX2 ! ! D13 D(9,1,4,6) -68.8986 estimate D2E/DX2 ! ! D14 D(10,1,4,6) 0.0071 estimate D2E/DX2 ! ! D15 D(13,1,4,6) 69.0062 estimate D2E/DX2 ! ! D16 D(2,1,9,8) 0.014 estimate D2E/DX2 ! ! D17 D(3,1,9,8) 69.0095 estimate D2E/DX2 ! ! D18 D(4,1,9,8) -68.9025 estimate D2E/DX2 ! ! D19 D(10,1,9,8) -139.0283 estimate D2E/DX2 ! ! D20 D(13,1,9,8) 139.1665 estimate D2E/DX2 ! ! D21 D(2,1,10,11) 68.9734 estimate D2E/DX2 ! ! D22 D(3,1,10,11) -68.9044 estimate D2E/DX2 ! ! D23 D(4,1,10,11) -0.0118 estimate D2E/DX2 ! ! D24 D(9,1,10,11) 139.1723 estimate D2E/DX2 ! ! D25 D(13,1,10,11) -139.0775 estimate D2E/DX2 ! ! D26 D(2,1,13,12) -68.9577 estimate D2E/DX2 ! ! D27 D(3,1,13,12) 0.0042 estimate D2E/DX2 ! ! D28 D(4,1,13,12) 68.9333 estimate D2E/DX2 ! ! D29 D(9,1,13,12) -139.0796 estimate D2E/DX2 ! ! D30 D(10,1,13,12) 139.1464 estimate D2E/DX2 ! ! D31 D(1,2,5,8) 0.0225 estimate D2E/DX2 ! ! D32 D(1,2,5,19) -179.9884 estimate D2E/DX2 ! ! D33 D(1,3,7,12) 0.0028 estimate D2E/DX2 ! ! D34 D(1,3,7,14) 179.9867 estimate D2E/DX2 ! ! D35 D(1,4,6,11) 0.0004 estimate D2E/DX2 ! ! D36 D(1,4,6,17) -179.9996 estimate D2E/DX2 ! ! D37 D(2,5,8,9) -0.0116 estimate D2E/DX2 ! ! D38 D(2,5,8,18) 179.9862 estimate D2E/DX2 ! ! D39 D(19,5,8,9) 179.9996 estimate D2E/DX2 ! ! D40 D(19,5,8,18) -0.0025 estimate D2E/DX2 ! ! D41 D(4,6,11,10) -0.0118 estimate D2E/DX2 ! ! D42 D(4,6,11,16) 179.9961 estimate D2E/DX2 ! ! D43 D(17,6,11,10) 179.9881 estimate D2E/DX2 ! ! D44 D(17,6,11,16) -0.004 estimate D2E/DX2 ! ! D45 D(3,7,12,13) 0.001 estimate D2E/DX2 ! ! D46 D(3,7,12,15) -179.9844 estimate D2E/DX2 ! ! D47 D(14,7,12,13) -179.9824 estimate D2E/DX2 ! ! D48 D(14,7,12,15) 0.0322 estimate D2E/DX2 ! ! D49 D(5,8,9,1) -0.0057 estimate D2E/DX2 ! ! D50 D(18,8,9,1) 179.9964 estimate D2E/DX2 ! ! D51 D(1,10,11,6) 0.0167 estimate D2E/DX2 ! ! D52 D(1,10,11,16) -179.9909 estimate D2E/DX2 ! ! D53 D(7,12,13,1) -0.0042 estimate D2E/DX2 ! ! D54 D(15,12,13,1) 179.9817 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 31 17:39:21 2017, MaxMem= 16106127360 cpu: 0.2 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289948 26.029119 -4.496520 2 16 0 20.975445 26.896129 -6.540341 3 16 0 19.622627 24.297375 -5.894867 4 16 0 18.268244 26.893816 -5.248520 5 6 0 22.491005 27.628321 -6.310438 6 6 0 17.494599 27.627042 -3.925791 7 6 0 19.993318 22.832533 -5.118482 8 6 0 23.085290 27.627183 -5.067058 9 16 0 22.311697 26.893857 -3.744369 10 16 0 19.604579 26.896227 -2.452588 11 6 0 18.088932 27.628237 -2.682435 12 6 0 20.586887 22.832504 -3.874791 13 16 0 20.957336 24.297308 -3.098223 14 1 0 19.747588 21.906174 -5.632930 15 1 0 20.832737 21.906115 -3.360452 16 1 0 17.610813 28.092058 -1.822516 17 1 0 16.524767 28.089823 -4.094454 18 1 0 24.055077 28.090052 -4.898368 19 1 0 22.969108 28.092152 -7.170357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.323535 0.000000 3 S 2.323710 3.000046 0.000000 4 S 2.323896 2.999624 2.998937 0.000000 5 C 3.269923 1.698789 4.415370 4.415753 0.000000 6 C 3.270025 4.414340 4.415025 1.698752 5.536300 7 C 3.270013 4.415775 1.698808 4.414387 5.537037 8 C 3.270055 2.675154 4.874723 4.875929 1.378104 9 S 2.323999 3.098876 4.312477 4.314161 2.675126 10 S 2.323632 4.311496 4.313194 3.098876 4.873441 11 C 3.269947 4.873539 4.875098 2.675130 5.704441 12 C 3.270026 4.875365 2.675136 4.874166 5.705953 13 S 2.323749 4.313047 3.098817 4.312406 4.875050 14 H 4.310946 5.218302 2.408748 5.216589 6.381874 15 H 4.310967 5.918809 3.688597 5.917650 6.648001 16 H 4.310891 5.916829 5.918704 3.688564 6.646260 17 H 4.311003 5.216877 5.217364 2.408737 6.381188 18 H 4.311047 3.688585 5.918110 5.919546 2.157188 19 H 4.310848 2.408751 5.217868 5.218006 1.087742 6 7 8 9 10 6 C 0.000000 7 C 5.536554 0.000000 8 C 5.705990 5.705401 0.000000 9 S 4.875952 4.874158 1.698741 0.000000 10 S 2.675151 4.875625 4.414193 2.999532 0.000000 11 C 1.378103 5.706118 5.536246 4.415740 1.698780 12 C 5.705475 1.378075 5.536467 4.414359 4.416043 13 S 4.874684 2.675134 4.415039 2.998977 3.000196 14 H 6.381114 1.087741 6.647587 5.917626 5.919092 15 H 6.647690 2.157207 6.380997 5.216540 5.218602 16 H 2.157200 6.648483 6.380679 5.217999 2.408756 17 H 1.087744 6.381111 6.648342 5.919582 3.688582 18 H 6.648320 6.647394 1.087746 2.408728 5.216703 19 H 6.380735 6.381936 2.157211 3.688563 5.916725 11 12 13 14 15 11 C 0.000000 12 C 5.537197 0.000000 13 S 4.415395 1.698806 0.000000 14 H 6.648200 2.157212 3.688598 0.000000 15 H 6.382073 1.087742 2.408753 2.518274 0.000000 16 H 1.087745 6.382144 5.217928 7.572993 7.142264 17 H 2.157191 6.647441 5.918050 7.140798 7.572028 18 H 6.381106 6.381055 5.217416 7.571948 7.140710 19 H 6.646261 6.648280 5.918644 7.142002 7.572748 16 17 18 19 16 H 0.000000 17 H 2.518175 0.000000 18 H 7.140687 7.573100 0.000000 19 H 7.570385 7.140778 2.518187 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4172665 0.4172303 0.3574562 Leave Link 202 at Tue Oct 31 17:39:21 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 6-311++G(d,p) **** Centers: 2 3 4 9 10 13 6-31+G(d,p) **** Centers: 5 6 7 8 11 12 14 15 16 17 Centers: 18 19 6-31G(d) **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 2022.4557345614 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Tue Oct 31 17:39:21 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 4.51D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Tue Oct 31 17:39:22 2017, MaxMem= 16106127360 cpu: 9.1 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 31 17:39:22 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 1.7591 S= 0.9174 Leave Link 401 at Tue Oct 31 17:39:22 2017, MaxMem= 16106127360 cpu: 9.3 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.90367245959 DIIS: error= 8.65D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90367245959 IErMin= 1 ErrMin= 8.65D-08 ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-13 BMatP= 9.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=6.64D-06 OVMax= 1.45D-06 Cycle 2 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 E= -3665.90367245952 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3665.90367245959 IErMin= 1 ErrMin= 8.65D-08 ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 9.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D+00 0.120D+00 Coeff: 0.880D+00 0.120D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=5.02D-06 DE= 6.82D-11 OVMax= 6.89D-07 Cycle 3 Pass 1 IDiag 1: RMSU= 5.45D-09 CP: 1.00D+00 2.71D-01 E= -3665.90367245953 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.18D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -3665.90367245959 IErMin= 3 ErrMin= 4.18D-08 ErrMax= 4.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 9.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D+00 0.514D-01 0.764D+00 Coeff: 0.184D+00 0.514D-01 0.764D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=7.56D-07 DE=-1.09D-11 OVMax= 4.62D-07 SCF Done: E(UB3LYP) = -3665.90367246 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.0000 = 1.7591 S= 0.9174 = 0.000000000000E+00 KE= 3.658755785574D+03 PE=-1.274309740541D+04 EE= 3.395982212814D+03 Annihilation of the first spin contaminant: S**2 before annihilation 1.7591, after 5.1176 Leave Link 502 at Tue Oct 31 17:39:51 2017, MaxMem= 16106127360 cpu: 451.8 elap: 28.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -215.77243 -88.87937 -88.87937 -88.87936 -88.87935 Alpha occ. eigenvalues -- -88.87935 -88.87934 -24.73693 -21.03980 -21.03914 Alpha occ. eigenvalues -- -21.03914 -10.23693 -10.23692 -10.23690 -10.23637 Alpha occ. eigenvalues -- -10.23637 -10.23635 -7.95494 -7.95494 -7.95492 Alpha occ. eigenvalues -- -7.95489 -7.95489 -7.95488 -5.91750 -5.91747 Alpha occ. eigenvalues -- -5.91747 -5.91747 -5.91742 -5.91742 -5.91518 Alpha occ. eigenvalues -- -5.91518 -5.91518 -5.91517 -5.91517 -5.91516 Alpha occ. eigenvalues -- -5.91262 -5.91262 -5.91262 -5.91260 -5.91260 Alpha occ. eigenvalues -- -5.91259 -2.87863 -1.82492 -1.82053 -1.82053 Alpha occ. eigenvalues -- -0.85781 -0.85199 -0.85199 -0.77059 -0.75845 Alpha occ. eigenvalues -- -0.75845 -0.69686 -0.66875 -0.66875 -0.57370 Alpha occ. eigenvalues -- -0.54753 -0.54753 -0.50378 -0.50022 -0.50022 Alpha occ. eigenvalues -- -0.47609 -0.41281 -0.41280 -0.40715 -0.37852 Alpha occ. eigenvalues -- -0.37852 -0.37545 -0.37544 -0.36694 -0.33109 Alpha occ. eigenvalues -- -0.31027 -0.31025 -0.29846 -0.29846 -0.28279 Alpha occ. eigenvalues -- -0.28221 -0.28221 -0.26940 -0.24385 -0.24385 Alpha occ. eigenvalues -- -0.18263 Alpha virt. eigenvalues -- -0.11318 -0.07220 -0.07220 -0.05035 -0.05035 Alpha virt. eigenvalues -- -0.02311 -0.02311 -0.00712 0.00286 0.02017 Alpha virt. eigenvalues -- 0.02017 0.02466 0.03147 0.04147 0.04346 Alpha virt. eigenvalues -- 0.04347 0.05911 0.06250 0.06252 0.07377 Alpha virt. eigenvalues -- 0.08796 0.08797 0.08914 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09712 0.09991 0.09991 0.10634 0.12204 Alpha virt. eigenvalues -- 0.12661 0.12661 0.12889 0.12889 0.13553 Alpha virt. eigenvalues -- 0.13930 0.15015 0.15020 0.17618 0.17618 Alpha virt. eigenvalues -- 0.18271 0.18604 0.18605 0.18869 0.18871 Alpha virt. eigenvalues -- 0.21655 0.22811 0.24405 0.24407 0.24612 Alpha virt. eigenvalues -- 0.25270 0.25272 0.30287 0.31121 0.31121 Alpha virt. eigenvalues -- 0.31550 0.31553 0.34283 0.34288 0.36619 Alpha virt. eigenvalues -- 0.38229 0.42337 0.42337 0.44922 0.46719 Alpha virt. eigenvalues -- 0.46719 0.47857 0.47858 0.49749 0.51919 Alpha virt. eigenvalues -- 0.51920 0.52109 0.52769 0.53862 0.53862 Alpha virt. eigenvalues -- 0.55476 0.55476 0.56396 0.56468 0.56472 Alpha virt. eigenvalues -- 0.57320 0.59054 0.61359 0.61361 0.63686 Alpha virt. eigenvalues -- 0.64202 0.65884 0.65885 0.66697 0.66699 Alpha virt. eigenvalues -- 0.68204 0.68952 0.68953 0.70485 0.70487 Alpha virt. eigenvalues -- 0.70831 0.75469 0.76761 0.77245 0.77428 Alpha virt. eigenvalues -- 0.79507 0.79507 0.81592 0.83031 0.85391 Alpha virt. eigenvalues -- 0.85392 0.85734 0.86596 0.86601 0.87527 Alpha virt. eigenvalues -- 0.87528 0.87734 0.89507 0.89509 0.91385 Alpha virt. eigenvalues -- 0.91386 0.93010 0.93761 0.93763 0.97195 Alpha virt. eigenvalues -- 0.97196 0.97299 0.97983 0.97985 1.01427 Alpha virt. eigenvalues -- 1.02309 1.02310 1.07586 1.07587 1.07752 Alpha virt. eigenvalues -- 1.08785 1.09410 1.09410 1.11023 1.11024 Alpha virt. eigenvalues -- 1.11233 1.11234 1.12094 1.15224 1.19502 Alpha virt. eigenvalues -- 1.20363 1.20365 1.34637 1.37926 1.38466 Alpha virt. eigenvalues -- 1.38469 1.41689 1.45859 1.45861 1.48014 Alpha virt. eigenvalues -- 1.48018 1.50356 1.50361 1.64562 1.64564 Alpha virt. eigenvalues -- 1.65097 1.70815 1.70816 1.82146 1.88733 Alpha virt. eigenvalues -- 1.88734 1.88810 1.91407 1.92000 1.92001 Alpha virt. eigenvalues -- 2.03066 2.05500 2.05502 2.06024 2.09527 Alpha virt. eigenvalues -- 2.09529 2.29437 2.29439 2.29681 2.30309 Alpha virt. eigenvalues -- 2.34403 2.35355 2.35356 2.36284 2.40135 Alpha virt. eigenvalues -- 2.41433 2.41433 2.43187 2.43189 2.63462 Alpha virt. eigenvalues -- 2.63869 2.63870 2.68046 2.68922 2.68922 Alpha virt. eigenvalues -- 2.84288 4.87554 4.87556 4.87728 4.94314 Alpha virt. eigenvalues -- 4.94316 7.01653 7.01654 7.07713 21.88881 Alpha virt. eigenvalues -- 29.36537 29.36538 29.42023 127.04258 682.73847 Beta occ. eigenvalues -- -215.77231 -88.87721 -88.87721 -88.87720 -88.87719 Beta occ. eigenvalues -- -88.87718 -88.87718 -24.77283 -21.06970 -21.06872 Beta occ. eigenvalues -- -21.06872 -10.23553 -10.23553 -10.23551 -10.23500 Beta occ. eigenvalues -- -10.23499 -10.23498 -7.95281 -7.95281 -7.95280 Beta occ. eigenvalues -- -7.95276 -7.95276 -7.95275 -5.91596 -5.91592 Beta occ. eigenvalues -- -5.91592 -5.91592 -5.91587 -5.91587 -5.91023 Beta occ. eigenvalues -- -5.91022 -5.91022 -5.91020 -5.91020 -5.91020 Beta occ. eigenvalues -- -5.90973 -5.90973 -5.90973 -5.90972 -5.90972 Beta occ. eigenvalues -- -5.90972 -2.97777 -1.93102 -1.92473 -1.92473 Beta occ. eigenvalues -- -0.85066 -0.84499 -0.84499 -0.76132 -0.74977 Beta occ. eigenvalues -- -0.74977 -0.68655 -0.65702 -0.65702 -0.56812 Beta occ. eigenvalues -- -0.54148 -0.54148 -0.50238 -0.49742 -0.49741 Beta occ. eigenvalues -- -0.47734 -0.40537 -0.40536 -0.40524 -0.37598 Beta occ. eigenvalues -- -0.37597 -0.36923 -0.36922 -0.34910 -0.33613 Beta occ. eigenvalues -- -0.31397 -0.31397 -0.30804 -0.30804 -0.30345 Beta occ. eigenvalues -- -0.27431 -0.27256 -0.27255 -0.24801 -0.24801 Beta occ. eigenvalues -- -0.24570 Beta virt. eigenvalues -- -0.13504 -0.13503 -0.11913 -0.08780 -0.08779 Beta virt. eigenvalues -- -0.01140 -0.01122 -0.01122 0.01929 0.02074 Beta virt. eigenvalues -- 0.02074 0.02220 0.02705 0.04384 0.04405 Beta virt. eigenvalues -- 0.04405 0.05770 0.06385 0.06386 0.07092 Beta virt. eigenvalues -- 0.08809 0.08810 0.08909 0.09195 0.09195 Beta virt. eigenvalues -- 0.09902 0.09999 0.09999 0.10775 0.12395 Beta virt. eigenvalues -- 0.12820 0.12820 0.13063 0.13088 0.13088 Beta virt. eigenvalues -- 0.13697 0.15018 0.15022 0.18068 0.18068 Beta virt. eigenvalues -- 0.18098 0.18770 0.18770 0.19109 0.19111 Beta virt. eigenvalues -- 0.21508 0.22008 0.24418 0.24420 0.24442 Beta virt. eigenvalues -- 0.24444 0.24800 0.30448 0.30837 0.30838 Beta virt. eigenvalues -- 0.31847 0.31850 0.34914 0.34918 0.35700 Beta virt. eigenvalues -- 0.38594 0.42691 0.42691 0.44980 0.47559 Beta virt. eigenvalues -- 0.47559 0.48697 0.48699 0.49988 0.52428 Beta virt. eigenvalues -- 0.52429 0.53009 0.53273 0.54485 0.54486 Beta virt. eigenvalues -- 0.56174 0.56174 0.56299 0.57161 0.57164 Beta virt. eigenvalues -- 0.58557 0.59372 0.61907 0.61908 0.64230 Beta virt. eigenvalues -- 0.65288 0.66434 0.66435 0.67494 0.67496 Beta virt. eigenvalues -- 0.69311 0.69746 0.69747 0.70995 0.70996 Beta virt. eigenvalues -- 0.71273 0.75581 0.76914 0.78606 0.78932 Beta virt. eigenvalues -- 0.80154 0.80154 0.82738 0.84428 0.85624 Beta virt. eigenvalues -- 0.85825 0.85825 0.87139 0.87144 0.87726 Beta virt. eigenvalues -- 0.87727 0.88126 0.89525 0.89527 0.91773 Beta virt. eigenvalues -- 0.91774 0.93448 0.94655 0.94656 0.97438 Beta virt. eigenvalues -- 0.97439 0.97545 0.97549 0.97551 1.01020 Beta virt. eigenvalues -- 1.03041 1.03043 1.08015 1.08528 1.08529 Beta virt. eigenvalues -- 1.09129 1.09812 1.09813 1.11046 1.11047 Beta virt. eigenvalues -- 1.11813 1.11814 1.12630 1.15135 1.19863 Beta virt. eigenvalues -- 1.21100 1.21102 1.29192 1.36892 1.36895 Beta virt. eigenvalues -- 1.37913 1.42566 1.45494 1.45496 1.46460 Beta virt. eigenvalues -- 1.46461 1.50032 1.50039 1.64712 1.64715 Beta virt. eigenvalues -- 1.65939 1.68556 1.68558 1.79193 1.89459 Beta virt. eigenvalues -- 1.89459 1.89535 1.91742 1.92173 1.92174 Beta virt. eigenvalues -- 2.03663 2.05660 2.05662 2.06140 2.09862 Beta virt. eigenvalues -- 2.09865 2.27220 2.29439 2.30033 2.30162 Beta virt. eigenvalues -- 2.30163 2.30467 2.32996 2.35005 2.35005 Beta virt. eigenvalues -- 2.35537 2.35537 2.39875 2.39879 2.63542 Beta virt. eigenvalues -- 2.63948 2.63949 2.68232 2.69113 2.69113 Beta virt. eigenvalues -- 2.79125 4.77965 4.80536 4.80538 4.89944 Beta virt. eigenvalues -- 4.89946 6.95220 6.95221 7.01211 21.83568 Beta virt. eigenvalues -- 29.32204 29.32205 29.37628 127.02438 682.73503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 27.982233 -0.555942 -0.556373 -0.556626 -0.008262 -0.007942 2 S -0.555942 16.022763 -0.046587 -0.046338 0.386194 -0.004962 3 S -0.556373 -0.046587 16.024790 -0.045997 -0.004891 -0.004943 4 S -0.556626 -0.046338 -0.045997 16.026021 -0.004872 0.385888 5 C -0.008262 0.386194 -0.004891 -0.004872 5.144918 -0.000010 6 C -0.007942 -0.004962 -0.004943 0.385888 -0.000010 5.144847 7 C -0.008064 -0.004874 0.385993 -0.004980 -0.000010 -0.000010 8 C -0.007906 -0.080596 -0.006313 -0.006312 0.534249 0.000003 9 S -0.556700 0.203934 0.007437 0.006487 -0.080672 -0.006317 10 S -0.555783 0.008813 0.007636 0.203915 -0.006372 -0.080606 11 C -0.008244 -0.006365 -0.006362 -0.080668 0.000003 0.534250 12 C -0.008092 -0.006318 -0.080620 -0.006355 0.000003 0.000003 13 S -0.556186 0.007794 0.203913 0.007551 -0.006363 -0.006316 14 H 0.017108 0.000430 -0.062072 0.000427 -0.000000 -0.000000 15 H 0.017110 0.000799 0.008088 0.000800 -0.000000 -0.000000 16 H 0.017135 0.000804 0.000803 0.008108 -0.000000 -0.034566 17 H 0.017083 0.000434 0.000433 -0.062039 -0.000000 0.346877 18 H 0.017075 0.008066 0.000797 0.000796 -0.034559 -0.000000 19 H 0.017141 -0.062120 0.000421 0.000419 0.346877 -0.000000 7 8 9 10 11 12 1 Cr -0.008064 -0.007906 -0.556700 -0.555783 -0.008244 -0.008092 2 S -0.004874 -0.080596 0.203934 0.008813 -0.006365 -0.006318 3 S 0.385993 -0.006313 0.007437 0.007636 -0.006362 -0.080620 4 S -0.004980 -0.006312 0.006487 0.203915 -0.080668 -0.006355 5 C -0.000010 0.534249 -0.080672 -0.006372 0.000003 0.000003 6 C -0.000010 0.000003 -0.006317 -0.080606 0.534250 0.000003 7 C 5.144854 0.000003 -0.006353 -0.006312 0.000003 0.534261 8 C 0.000003 5.144831 0.385859 -0.004972 -0.000010 -0.000010 9 S -0.006353 0.385859 16.026220 -0.046276 -0.004880 -0.004974 10 S -0.006312 -0.004972 -0.046276 16.022835 0.386176 -0.004865 11 C 0.000003 -0.000010 -0.004880 0.386176 5.144904 -0.000010 12 C 0.534261 -0.000010 -0.004974 -0.004865 -0.000010 5.144853 13 S -0.080617 -0.004947 -0.046025 -0.046644 -0.004886 0.386019 14 H 0.346879 -0.000000 0.000800 0.000799 -0.000000 -0.034560 15 H -0.034562 -0.000000 0.000426 0.000429 -0.000000 0.346879 16 H -0.000000 -0.000000 0.000420 -0.062112 0.346876 -0.000000 17 H -0.000000 -0.000000 0.000796 0.008070 -0.034559 -0.000000 18 H -0.000000 0.346877 -0.062031 0.000435 -0.000000 -0.000000 19 H -0.000000 -0.034566 0.008111 0.000805 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr -0.556186 0.017108 0.017110 0.017135 0.017083 0.017075 2 S 0.007794 0.000430 0.000799 0.000804 0.000434 0.008066 3 S 0.203913 -0.062072 0.008088 0.000803 0.000433 0.000797 4 S 0.007551 0.000427 0.000800 0.008108 -0.062039 0.000796 5 C -0.006363 -0.000000 -0.000000 -0.000000 -0.000000 -0.034559 6 C -0.006316 -0.000000 -0.000000 -0.034566 0.346877 -0.000000 7 C -0.080617 0.346879 -0.034562 -0.000000 -0.000000 -0.000000 8 C -0.004947 -0.000000 -0.000000 -0.000000 -0.000000 0.346877 9 S -0.046025 0.000800 0.000426 0.000420 0.000796 -0.062031 10 S -0.046644 0.000799 0.000429 -0.062112 0.008070 0.000435 11 C -0.004886 -0.000000 -0.000000 0.346876 -0.034559 -0.000000 12 C 0.386019 -0.034560 0.346879 -0.000000 -0.000000 -0.000000 13 S 16.024396 0.008084 -0.062076 0.000422 0.000797 0.000434 14 H 0.008084 0.515761 -0.002447 -0.000000 -0.000000 -0.000000 15 H -0.062076 -0.002447 0.515763 -0.000000 -0.000000 -0.000000 16 H 0.000422 -0.000000 -0.000000 0.515777 -0.002447 -0.000000 17 H 0.000797 -0.000000 -0.000000 -0.002447 0.515768 -0.000000 18 H 0.000434 -0.000000 -0.000000 -0.000000 -0.000000 0.515769 19 H 0.000803 -0.000000 -0.000000 -0.000000 -0.000000 -0.002447 19 1 Cr 0.017141 2 S -0.062120 3 S 0.000421 4 S 0.000419 5 C 0.346877 6 C -0.000000 7 C -0.000000 8 C -0.034566 9 S 0.008111 10 S 0.000805 11 C -0.000000 12 C -0.000000 13 S 0.000803 14 H -0.000000 15 H -0.000000 16 H -0.000000 17 H -0.000000 18 H -0.002447 19 H 0.515773 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr -4.687429 0.386494 0.386079 0.385968 -0.020920 -0.020906 2 S 0.386494 0.255781 -0.063693 -0.063637 -0.046830 0.000157 3 S 0.386079 -0.063693 0.256002 -0.063552 0.000151 0.000151 4 S 0.385968 -0.063637 -0.063552 0.256087 0.000149 -0.046801 5 C -0.020920 -0.046830 0.000151 0.000149 0.109256 -0.000010 6 C -0.020906 0.000157 0.000151 -0.046801 -0.000010 0.109186 7 C -0.020909 0.000156 -0.046803 0.000153 -0.000010 -0.000010 8 C -0.020898 0.000565 -0.000003 -0.000005 0.042873 -0.000005 9 S 0.385941 -0.067343 -0.032622 -0.032579 0.000591 -0.000005 10 S 0.386456 -0.032750 -0.032663 -0.067343 0.000006 0.000569 11 C -0.020912 0.000005 -0.000000 0.000587 -0.000005 0.042872 12 C -0.020904 0.000003 0.000577 -0.000002 -0.000005 -0.000005 13 S 0.386124 -0.032675 -0.067296 -0.032632 -0.000000 -0.000000 14 H 0.003388 0.000493 -0.003726 0.000494 0.000000 0.000000 15 H 0.003387 0.000120 -0.002321 0.000119 0.000000 0.000000 16 H 0.003384 0.000118 0.000119 -0.002326 0.000000 -0.002141 17 H 0.003393 0.000491 0.000493 -0.003735 0.000000 0.000796 18 H 0.003394 -0.002316 0.000119 0.000120 -0.002143 0.000000 19 H 0.003384 -0.003715 0.000494 0.000495 0.000793 0.000000 7 8 9 10 11 12 1 Cr -0.020909 -0.020898 0.385941 0.386456 -0.020912 -0.020904 2 S 0.000156 0.000565 -0.067343 -0.032750 0.000005 0.000003 3 S -0.046803 -0.000003 -0.032622 -0.032663 -0.000000 0.000577 4 S 0.000153 -0.000005 -0.032579 -0.067343 0.000587 -0.000002 5 C -0.000010 0.042873 0.000591 0.000006 -0.000005 -0.000005 6 C -0.000010 -0.000005 -0.000005 0.000569 0.042872 -0.000005 7 C 0.109182 -0.000005 -0.000001 0.000002 -0.000005 0.042866 8 C -0.000005 0.109181 -0.046803 0.000158 -0.000010 -0.000010 9 S -0.000001 -0.046803 0.256119 -0.063623 0.000148 0.000153 10 S 0.000002 0.000158 -0.063623 0.255801 -0.046831 0.000154 11 C -0.000005 -0.000010 0.000148 -0.046831 0.109245 -0.000010 12 C 0.042866 -0.000010 0.000153 0.000154 -0.000010 0.109186 13 S 0.000577 0.000150 -0.063560 -0.063696 0.000152 -0.046810 14 H 0.000795 0.000000 0.000119 0.000120 0.000000 -0.002142 15 H -0.002141 0.000000 0.000494 0.000493 0.000000 0.000795 16 H 0.000000 0.000000 0.000495 -0.003716 0.000793 0.000000 17 H 0.000000 0.000000 0.000120 -0.002316 -0.002143 0.000000 18 H 0.000000 0.000797 -0.003737 0.000491 0.000000 0.000000 19 H 0.000000 -0.002140 -0.002326 0.000118 0.000000 0.000000 13 14 15 16 17 18 1 Cr 0.386124 0.003388 0.003387 0.003384 0.003393 0.003394 2 S -0.032675 0.000493 0.000120 0.000118 0.000491 -0.002316 3 S -0.067296 -0.003726 -0.002321 0.000119 0.000493 0.000119 4 S -0.032632 0.000494 0.000119 -0.002326 -0.003735 0.000120 5 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.002143 6 C -0.000000 0.000000 0.000000 -0.002141 0.000796 0.000000 7 C 0.000577 0.000795 -0.002141 0.000000 0.000000 0.000000 8 C 0.000150 0.000000 0.000000 0.000000 0.000000 0.000797 9 S -0.063560 0.000119 0.000494 0.000495 0.000120 -0.003737 10 S -0.063696 0.000120 0.000493 -0.003716 -0.002316 0.000491 11 C 0.000152 0.000000 0.000000 0.000793 -0.002143 0.000000 12 C -0.046810 -0.002142 0.000795 0.000000 0.000000 0.000000 13 S 0.255985 -0.002320 -0.003724 0.000493 0.000119 0.000493 14 H -0.002320 -0.000133 0.000134 0.000000 -0.000000 0.000000 15 H -0.003724 0.000134 -0.000133 -0.000000 0.000000 -0.000000 16 H 0.000493 0.000000 -0.000000 -0.000136 0.000134 -0.000000 17 H 0.000119 -0.000000 0.000000 0.000134 -0.000131 0.000000 18 H 0.000493 0.000000 -0.000000 -0.000000 0.000000 -0.000129 19 H 0.000119 -0.000000 0.000000 0.000000 -0.000000 0.000134 19 1 Cr 0.003384 2 S -0.003715 3 S 0.000494 4 S 0.000495 5 C 0.000793 6 C 0.000000 7 C 0.000000 8 C -0.002140 9 S -0.002326 10 S 0.000118 11 C 0.000000 12 C 0.000000 13 S 0.000119 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 H 0.000134 19 H -0.000137 Mulliken charges and spin densities: 1 2 1 Cr -0.698766 -2.475488 2 S 0.174069 0.331422 3 S 0.173849 0.331504 4 S 0.173776 0.331558 5 C -0.266232 0.083897 6 C -0.266195 0.083850 7 C -0.266211 0.083847 8 C -0.266190 0.083845 9 S 0.173739 0.331579 10 S 0.174031 0.331429 11 C -0.266227 0.083887 12 C -0.266211 0.083847 13 S 0.173846 0.331498 14 H 0.208791 -0.002779 15 H 0.208790 -0.002779 16 H 0.208782 -0.002781 17 H 0.208787 -0.002777 18 H 0.208788 -0.002777 19 H 0.208783 -0.002782 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.698766 -2.475488 2 S 0.174069 0.331422 3 S 0.173849 0.331504 4 S 0.173776 0.331558 5 C -0.057449 0.081115 6 C -0.057408 0.081072 7 C -0.057419 0.081068 8 C -0.057402 0.081068 9 S 0.173739 0.331579 10 S 0.174031 0.331429 11 C -0.057445 0.081106 12 C -0.057421 0.081068 13 S 0.173846 0.331498 Electronic spatial extent (au): = 645709.4364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0005 Z= -0.0002 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.6712 YY= -114.3879 ZZ= -133.0899 XY= 0.0109 XZ= -8.9171 YZ= -0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3785 YY= 7.6618 ZZ= -11.0403 XY= 0.0109 XZ= -8.9171 YZ= -0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7223.6000 YYY= -8988.1174 ZZZ= 1795.3263 XYY= -2320.8963 XXY= -3044.0192 XXZ= 171.8476 XZZ= -2620.2425 YZZ= -3454.0255 YYZ= 514.2343 XYZ= -253.4817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294867.1323 YYYY= -472551.2348 ZZZZ= -17709.1207 XXXY= -185298.9496 XXXZ= 21514.1167 YYYX= -182367.8971 YYYZ= 40412.3473 ZZZX= 35947.6944 ZZZY= 46593.3309 XXYY= -125750.3332 XXZZ= -54484.6015 YYZZ= -92517.3244 XXYZ= 3405.1153 YYXZ= 3296.0581 ZZXY= -67803.8896 N-N= 2.022455734561D+03 E-N=-1.274309739052D+04 KE= 3.658755785574D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) 0.16717 -21.16067 -7.55065 -7.05844 2 S(33) 0.07719 13.25710 4.73046 4.42209 3 S(33) 0.07718 13.25447 4.72952 4.42122 4 S(33) 0.07720 13.25812 4.73083 4.42243 5 C(13) 0.00733 4.11799 1.46940 1.37361 6 C(13) 0.00732 4.11471 1.46823 1.37252 7 C(13) 0.00732 4.11296 1.46761 1.37193 8 C(13) 0.00732 4.11545 1.46849 1.37277 9 S(33) 0.07720 13.25882 4.73108 4.42267 10 S(33) 0.07719 13.25614 4.73012 4.42177 11 C(13) 0.00733 4.11822 1.46948 1.37369 12 C(13) 0.00732 4.11399 1.46798 1.37228 13 S(33) 0.07718 13.25439 4.72949 4.42119 14 H(1) -0.00021 -0.47904 -0.17093 -0.15979 15 H(1) -0.00021 -0.47896 -0.17090 -0.15976 16 H(1) -0.00022 -0.48054 -0.17147 -0.16029 17 H(1) -0.00021 -0.47720 -0.17028 -0.15918 18 H(1) -0.00021 -0.47645 -0.17001 -0.15893 19 H(1) -0.00022 -0.48133 -0.17175 -0.16055 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004504 0.008939 -0.013443 2 Atom -0.392986 0.620852 -0.227866 3 Atom 0.735413 -0.544249 -0.191164 4 Atom -0.033555 0.620562 -0.587007 5 Atom -0.032450 0.082165 -0.049715 6 Atom -0.032933 0.082166 -0.049232 7 Atom 0.101536 -0.082527 -0.019009 8 Atom -0.032927 0.082162 -0.049235 9 Atom -0.033340 0.620368 -0.587028 10 Atom -0.393169 0.620951 -0.227781 11 Atom -0.032437 0.082149 -0.049712 12 Atom 0.101525 -0.082524 -0.019002 13 Atom 0.735435 -0.544229 -0.191207 14 Atom -0.000728 -0.001062 0.001790 15 Atom -0.000727 -0.001061 0.001789 16 Atom -0.005349 -0.001367 0.006715 17 Atom 0.004395 -0.001379 -0.003016 18 Atom 0.004393 -0.001377 -0.003016 19 Atom -0.005350 -0.001366 0.006716 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000007 -0.010572 0.000038 2 Atom -0.664399 -0.265836 0.170014 3 Atom 0.114614 -0.573480 0.241046 4 Atom 0.549308 0.024724 -0.411302 5 Atom -0.085726 -0.010366 0.041287 6 Atom 0.085800 -0.010728 -0.040981 7 Atom -0.000167 -0.074482 -0.000289 8 Atom -0.085801 -0.010723 0.040959 9 Atom -0.549435 0.024722 0.411317 10 Atom 0.664275 -0.265823 -0.170051 11 Atom 0.085719 -0.010366 -0.041287 12 Atom 0.000183 -0.074487 0.000283 13 Atom -0.114297 -0.573473 -0.241195 14 Atom 0.003116 0.001563 0.006519 15 Atom -0.003117 0.001563 -0.006518 16 Atom 0.001394 -0.002494 0.003344 17 Atom -0.001715 0.005371 -0.003182 18 Atom 0.001717 0.005371 0.003181 19 Atom -0.001394 -0.002494 -0.003344 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0183 0.554 0.198 0.185 0.4200 -0.0014 0.9075 1 Cr(53) Bbb 0.0089 -0.270 -0.096 -0.090 0.0196 0.9998 -0.0076 Bcc 0.0094 -0.284 -0.101 -0.095 0.9073 -0.0209 -0.4200 Baa -0.7744 -31.749 -11.329 -10.590 0.8732 0.3784 0.3070 2 S(33) Bbb -0.2350 -9.636 -3.439 -3.214 -0.1842 -0.3271 0.9269 Bcc 1.0094 41.385 14.767 13.805 -0.4512 0.8659 0.2159 Baa -0.7745 -31.754 -11.331 -10.592 -0.2814 0.7572 -0.5895 3 S(33) Bbb -0.2349 -9.629 -3.436 -3.212 0.3266 0.6532 0.6831 Bcc 1.0094 41.383 14.766 13.804 0.9023 -0.0003 -0.4311 Baa -0.7746 -31.760 -11.333 -10.594 -0.3101 0.3791 0.8719 4 S(33) Bbb -0.2347 -9.621 -3.433 -3.209 0.8369 -0.3262 0.4395 Bcc 1.0093 41.381 14.766 13.803 0.4510 0.8660 -0.2161 Baa -0.0826 -11.079 -3.953 -3.695 0.7763 0.5002 -0.3837 5 C(13) Bbb -0.0546 -7.322 -2.613 -2.442 0.4405 0.0051 0.8977 Bcc 0.1371 18.401 6.566 6.138 -0.4510 0.8659 0.2164 Baa -0.0825 -11.074 -3.951 -3.694 0.7868 -0.5000 -0.3620 6 C(13) Bbb -0.0545 -7.319 -2.612 -2.441 0.4217 0.0072 0.9067 Bcc 0.1371 18.393 6.563 6.135 0.4507 0.8660 -0.2165 Baa -0.0825 -11.075 -3.952 -3.694 0.0052 0.9999 0.0107 7 C(13) Bbb -0.0545 -7.320 -2.612 -2.442 0.4306 -0.0119 0.9024 Bcc 0.1371 18.395 6.564 6.136 0.9025 -0.0001 -0.4307 Baa -0.0825 -11.073 -3.951 -3.693 0.7869 0.5000 -0.3618 8 C(13) Bbb -0.0545 -7.319 -2.612 -2.441 0.4215 -0.0071 0.9068 Bcc 0.1371 18.392 6.563 6.135 -0.4508 0.8660 0.2164 Baa -0.7747 -31.762 -11.334 -10.595 -0.3101 -0.3792 0.8718 9 S(33) Bbb -0.2346 -9.619 -3.432 -3.208 0.8368 0.3263 0.4396 Bcc 1.0093 41.381 14.766 13.803 -0.4512 0.8659 0.2161 Baa -0.7744 -31.749 -11.329 -10.590 0.8733 -0.3783 0.3070 10 S(33) Bbb -0.2350 -9.634 -3.438 -3.213 -0.1841 0.3271 0.9269 Bcc 1.0094 41.383 14.767 13.804 0.4511 0.8660 -0.2160 Baa -0.0826 -11.077 -3.953 -3.695 0.7762 -0.5002 -0.3838 11 C(13) Bbb -0.0546 -7.322 -2.613 -2.442 0.4406 -0.0052 0.8977 Bcc 0.1371 18.399 6.565 6.137 0.4510 0.8659 -0.2164 Baa -0.0825 -11.074 -3.952 -3.694 -0.0053 0.9999 -0.0107 12 C(13) Bbb -0.0545 -7.320 -2.612 -2.442 0.4307 0.0119 0.9024 Bcc 0.1371 18.394 6.563 6.136 0.9025 0.0002 -0.4307 Baa -0.7745 -31.754 -11.331 -10.592 0.2812 0.7572 0.5896 13 S(33) Bbb -0.2349 -9.629 -3.436 -3.212 0.3267 -0.6532 0.6830 Bcc 1.0094 41.383 14.766 13.804 0.9023 0.0005 -0.4311 Baa -0.0067 -3.579 -1.277 -1.194 -0.2654 0.7880 -0.5556 14 H(1) Bbb -0.0015 -0.787 -0.281 -0.263 0.9022 -0.0003 -0.4313 Bcc 0.0082 4.367 1.558 1.457 0.3400 0.6157 0.7108 Baa -0.0067 -3.579 -1.277 -1.194 0.2655 0.7879 0.5556 15 H(1) Bbb -0.0015 -0.787 -0.281 -0.263 0.9022 0.0003 -0.4314 Bcc 0.0082 4.366 1.558 1.456 0.3401 -0.6158 0.7108 Baa -0.0067 -3.581 -1.278 -1.194 0.8813 -0.3935 0.2617 16 H(1) Bbb -0.0015 -0.787 -0.281 -0.263 0.4509 0.8660 -0.2162 Bcc 0.0082 4.368 1.559 1.457 -0.1415 0.3086 0.9406 Baa -0.0067 -3.578 -1.277 -1.194 -0.3501 0.3946 0.8496 17 H(1) Bbb -0.0015 -0.788 -0.281 -0.263 0.4509 0.8659 -0.2164 Bcc 0.0082 4.366 1.558 1.456 0.8210 -0.3073 0.4811 Baa -0.0067 -3.578 -1.277 -1.193 -0.3501 -0.3944 0.8496 18 H(1) Bbb -0.0015 -0.788 -0.281 -0.263 -0.4510 0.8660 0.2161 Bcc 0.0082 4.366 1.558 1.456 0.8210 0.3075 0.4811 Baa -0.0067 -3.582 -1.278 -1.195 0.8813 0.3934 0.2616 19 H(1) Bbb -0.0015 -0.787 -0.281 -0.263 -0.4508 0.8660 0.2163 Bcc 0.0082 4.369 1.559 1.457 -0.1415 -0.3086 0.9406 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Oct 31 17:39:51 2017, MaxMem= 16106127360 cpu: 8.7 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Tue Oct 31 17:39:52 2017, MaxMem= 16106127360 cpu: 7.5 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 31 17:39:52 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Oct 31 17:40:18 2017, MaxMem= 16106127360 cpu: 423.8 elap: 26.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 2.67052648D-05 1.83504201D-04-8.18249197D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000011725 0.000043433 0.000017660 2 16 0.003670404 0.005329042 -0.013587867 3 16 -0.004562649 -0.010618553 -0.009641407 4 16 -0.012880006 0.005253442 -0.005655640 5 6 0.007475824 0.001867213 0.008017909 6 6 0.001554295 0.001918957 0.010844240 7 6 0.004473385 -0.003767466 0.009417822 8 6 -0.001551015 0.001922828 -0.010847194 9 16 0.012869293 0.005243334 0.005652582 10 16 -0.003661986 0.005324060 0.013575995 11 6 -0.007482186 0.001866741 -0.008015668 12 6 -0.004471460 -0.003768574 -0.009419545 13 16 0.004553536 -0.010610723 0.009641891 14 1 -0.000282823 0.000506123 -0.000613040 15 1 0.000283012 0.000506887 0.000613006 16 1 0.000689696 -0.000257090 0.000421291 17 1 0.000107079 -0.000252029 -0.000802789 18 1 -0.000107618 -0.000251959 0.000802356 19 1 -0.000688505 -0.000255667 -0.000421602 ------------------------------------------------------------------- Cartesian Forces: Max 0.013587867 RMS 0.006071055 Leave Link 716 at Tue Oct 31 17:40:19 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015669537 RMS 0.004139643 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41396D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01762 0.01762 0.01762 0.02037 0.02037 Eigenvalues --- 0.02037 0.02080 0.02080 0.02080 0.02222 Eigenvalues --- 0.02222 0.02222 0.05653 0.06671 0.06671 Eigenvalues --- 0.08303 0.09522 0.09523 0.10991 0.10992 Eigenvalues --- 0.10992 0.11007 0.13718 0.13719 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16516 0.16516 0.22349 0.22349 0.22349 Eigenvalues --- 0.22847 0.35074 0.35075 0.35075 0.35075 Eigenvalues --- 0.35075 0.35075 0.35163 0.35166 0.35247 Eigenvalues --- 0.35251 0.35252 0.35450 0.46995 0.46998 Eigenvalues --- 0.47617 RFO step: Lambda=-1.39303680D-02 EMin= 1.76196953D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.04806631 RMS(Int)= 0.00022206 Iteration 2 RMS(Cart)= 0.00029702 RMS(Int)= 0.00012309 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012309 ITry= 1 IFail=0 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39085 0.01567 0.00000 0.11717 0.11729 4.50814 R2 4.39118 0.01566 0.00000 0.11717 0.11730 4.50847 R3 4.39153 0.01564 0.00000 0.11701 0.11713 4.50866 R4 4.39172 0.01563 0.00000 0.11695 0.11707 4.50879 R5 4.39103 0.01566 0.00000 0.11709 0.11721 4.50824 R6 4.39125 0.01566 0.00000 0.11712 0.11725 4.50849 R7 3.21025 0.00419 0.00000 0.01180 0.01171 3.22195 R8 3.21028 0.00417 0.00000 0.01176 0.01167 3.22195 R9 3.21018 0.00419 0.00000 0.01181 0.01172 3.22189 R10 2.60424 -0.00708 0.00000 -0.01059 -0.01077 2.59347 R11 2.05553 -0.00008 0.00000 -0.00020 -0.00020 2.05534 R12 2.60424 -0.00708 0.00000 -0.01059 -0.01077 2.59347 R13 2.05554 -0.00008 0.00000 -0.00020 -0.00020 2.05534 R14 2.60418 -0.00706 0.00000 -0.01055 -0.01074 2.59345 R15 2.05553 -0.00008 0.00000 -0.00019 -0.00019 2.05534 R16 3.21015 0.00420 0.00000 0.01183 0.01173 3.22188 R17 2.05554 -0.00008 0.00000 -0.00020 -0.00020 2.05534 R18 3.21023 0.00419 0.00000 0.01181 0.01172 3.22195 R19 2.05554 -0.00008 0.00000 -0.00020 -0.00020 2.05534 R20 3.21028 0.00417 0.00000 0.01177 0.01167 3.22195 R21 2.05554 -0.00008 0.00000 -0.00020 -0.00020 2.05534 A1 1.40350 0.00360 0.00000 0.01964 0.01938 1.42287 A2 1.40319 0.00362 0.00000 0.01974 0.01948 1.42267 A3 1.45976 -0.00478 0.00000 -0.02607 -0.02580 1.43395 A4 2.37678 -0.00171 0.00000 -0.00938 -0.00923 2.36755 A5 2.37844 -0.00170 0.00000 -0.00921 -0.00906 2.36938 A6 1.40274 0.00361 0.00000 0.01975 0.01949 1.42223 A7 2.37733 -0.00174 0.00000 -0.00955 -0.00940 2.36793 A8 2.37855 -0.00171 0.00000 -0.00925 -0.00909 2.36946 A9 1.45975 -0.00477 0.00000 -0.02608 -0.02581 1.43394 A10 2.37907 -0.00170 0.00000 -0.00925 -0.00909 2.36998 A11 1.45976 -0.00478 0.00000 -0.02607 -0.02580 1.43396 A12 2.37731 -0.00174 0.00000 -0.00956 -0.00941 2.36791 A13 1.40307 0.00362 0.00000 0.01975 0.01949 1.42256 A14 1.40271 0.00361 0.00000 0.01976 0.01950 1.42221 A15 1.40353 0.00360 0.00000 0.01961 0.01935 1.42288 A16 1.88072 0.00093 0.00000 0.00047 0.00060 1.88132 A17 1.88066 0.00092 0.00000 0.00047 0.00060 1.88126 A18 1.88056 0.00093 0.00000 0.00051 0.00063 1.88119 A19 2.10188 0.00146 0.00000 0.01254 0.01228 2.11416 A20 2.05888 -0.00160 0.00000 -0.01085 -0.01072 2.04816 A21 2.12243 0.00014 0.00000 -0.00169 -0.00156 2.12087 A22 2.10189 0.00146 0.00000 0.01254 0.01228 2.11417 A23 2.05890 -0.00160 0.00000 -0.01085 -0.01072 2.04818 A24 2.12239 0.00014 0.00000 -0.00169 -0.00156 2.12083 A25 2.10187 0.00146 0.00000 0.01256 0.01230 2.11416 A26 2.05885 -0.00159 0.00000 -0.01084 -0.01071 2.04814 A27 2.12247 0.00013 0.00000 -0.00172 -0.00159 2.12089 A28 2.10190 0.00146 0.00000 0.01254 0.01228 2.11418 A29 2.12238 0.00014 0.00000 -0.00169 -0.00156 2.12082 A30 2.05890 -0.00160 0.00000 -0.01085 -0.01072 2.04818 A31 1.88052 0.00093 0.00000 0.00052 0.00065 1.88117 A32 1.88068 0.00093 0.00000 0.00049 0.00061 1.88129 A33 2.10189 0.00146 0.00000 0.01254 0.01228 2.11417 A34 2.12241 0.00014 0.00000 -0.00168 -0.00156 2.12085 A35 2.05889 -0.00160 0.00000 -0.01085 -0.01072 2.04817 A36 2.10187 0.00146 0.00000 0.01256 0.01230 2.11417 A37 2.12246 0.00013 0.00000 -0.00172 -0.00159 2.12088 A38 2.05885 -0.00160 0.00000 -0.01084 -0.01071 2.04814 A39 1.88064 0.00092 0.00000 0.00048 0.00061 1.88125 D1 -2.42751 0.00134 0.00000 0.00742 0.00745 -2.42006 D2 2.42885 -0.00131 0.00000 -0.00706 -0.00708 2.42177 D3 -0.00033 -0.00000 0.00000 0.00003 0.00003 -0.00029 D4 1.20350 0.00091 0.00000 0.00501 0.00500 1.20850 D5 -1.20274 -0.00089 0.00000 -0.00484 -0.00483 -1.20756 D6 2.42832 -0.00131 0.00000 -0.00704 -0.00707 2.42125 D7 -2.42751 0.00134 0.00000 0.00741 0.00744 -2.42007 D8 1.20292 0.00091 0.00000 0.00505 0.00504 1.20796 D9 -1.20368 -0.00087 0.00000 -0.00468 -0.00466 -1.20834 D10 -0.00007 -0.00000 0.00000 -0.00002 -0.00002 -0.00009 D11 -2.42657 0.00133 0.00000 0.00727 0.00730 -2.41928 D12 2.42890 -0.00131 0.00000 -0.00706 -0.00709 2.42181 D13 -1.20251 -0.00089 0.00000 -0.00485 -0.00483 -1.20734 D14 0.00012 0.00000 0.00000 0.00003 0.00003 0.00015 D15 1.20439 0.00089 0.00000 0.00488 0.00487 1.20925 D16 0.00024 0.00000 0.00000 0.00006 0.00006 0.00030 D17 1.20444 0.00090 0.00000 0.00494 0.00493 1.20937 D18 -1.20258 -0.00089 0.00000 -0.00479 -0.00477 -1.20735 D19 -2.42650 0.00133 0.00000 0.00730 0.00733 -2.41917 D20 2.42891 -0.00130 0.00000 -0.00700 -0.00703 2.42189 D21 1.20381 0.00091 0.00000 0.00503 0.00502 1.20883 D22 -1.20261 -0.00089 0.00000 -0.00482 -0.00480 -1.20741 D23 -0.00021 -0.00000 0.00000 0.00007 0.00007 -0.00014 D24 2.42901 -0.00131 0.00000 -0.00702 -0.00705 2.42196 D25 -2.42736 0.00134 0.00000 0.00746 0.00749 -2.41987 D26 -1.20354 -0.00088 0.00000 -0.00466 -0.00465 -1.20819 D27 0.00007 0.00000 0.00000 0.00002 0.00002 0.00010 D28 1.20311 0.00091 0.00000 0.00508 0.00507 1.20818 D29 -2.42740 0.00134 0.00000 0.00744 0.00747 -2.41993 D30 2.42856 -0.00131 0.00000 -0.00703 -0.00705 2.42151 D31 0.00039 -0.00000 0.00000 -0.00015 -0.00015 0.00024 D32 -3.14139 0.00000 0.00000 -0.00001 -0.00001 -3.14140 D33 0.00005 0.00001 0.00000 0.00001 0.00001 0.00006 D34 3.14136 0.00001 0.00000 0.00011 0.00011 3.14147 D35 0.00001 -0.00001 0.00000 -0.00016 -0.00016 -0.00016 D36 -3.14159 -0.00000 0.00000 -0.00005 -0.00005 3.14155 D37 -0.00020 0.00000 0.00000 0.00023 0.00023 0.00002 D38 3.14135 0.00000 0.00000 0.00012 0.00012 3.14147 D39 3.14159 0.00000 0.00000 0.00009 0.00009 -3.14151 D40 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D41 -0.00021 0.00001 0.00000 0.00025 0.00025 0.00004 D42 3.14152 0.00000 0.00000 0.00009 0.00009 -3.14157 D43 3.14139 0.00000 0.00000 0.00013 0.00013 3.14152 D44 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D45 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 D46 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D47 -3.14129 -0.00001 0.00000 -0.00009 -0.00009 -3.14138 D48 0.00056 -0.00001 0.00000 -0.00020 -0.00020 0.00036 D49 -0.00010 -0.00001 0.00000 -0.00018 -0.00018 -0.00028 D50 3.14153 -0.00000 0.00000 -0.00008 -0.00008 3.14145 D51 0.00029 -0.00000 0.00000 -0.00019 -0.00019 0.00010 D52 -3.14143 0.00000 0.00000 -0.00005 -0.00005 -3.14148 D53 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00010 D54 3.14127 0.00000 0.00000 0.00008 0.00008 3.14135 Item Value Threshold Converged? Maximum Force 0.015670 0.000450 NO RMS Force 0.004140 0.000300 NO Maximum Displacement 0.125799 0.001800 NO RMS Displacement 0.048259 0.001200 NO Predicted change in Energy=-7.563570D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 31 17:40:19 2017, MaxMem= 16106127360 cpu: 0.8 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289958 26.029189 -4.496525 2 16 0 21.019580 26.929565 -6.581730 3 16 0 19.614992 24.230805 -5.911510 4 16 0 18.208270 26.927021 -5.240098 5 6 0 22.540133 27.658891 -6.330789 6 6 0 17.447964 27.657627 -3.900316 7 6 0 19.994644 22.771378 -5.115962 8 6 0 23.131935 27.657779 -5.092541 9 16 0 22.371680 26.927018 -3.752822 10 16 0 19.560480 26.929636 -2.411240 11 6 0 18.039816 27.658754 -2.662092 12 6 0 20.585534 22.771362 -3.877288 13 16 0 20.964927 24.230764 -3.081571 14 1 0 19.749754 21.844197 -5.629110 15 1 0 20.830549 21.844162 -3.364232 16 1 0 17.560413 28.122924 -1.803211 17 1 0 16.478147 28.120796 -4.067320 18 1 0 24.101700 28.121043 -4.925493 19 1 0 23.019521 28.123113 -7.189649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.385604 0.000000 3 S 2.385780 3.115344 0.000000 4 S 2.385881 3.115035 3.114360 0.000000 5 C 3.329225 1.704984 4.525927 4.526618 0.000000 6 C 3.329295 4.525095 4.525927 1.704953 5.642462 7 C 3.329300 4.526531 1.704981 4.525031 5.642969 8 C 3.329320 2.685149 4.978328 4.979785 1.372403 9 S 2.385950 3.135427 4.419144 4.421082 2.685131 10 S 2.385657 4.418366 4.420244 3.135429 4.977249 11 C 3.329229 4.977375 4.979030 2.685130 5.806220 12 C 3.329302 4.979263 2.685142 4.977764 5.807587 13 S 2.385793 4.420139 3.135424 4.419071 4.979031 14 H 4.369065 5.327374 2.407033 5.325655 6.487621 15 H 4.369070 6.020743 3.696251 6.019192 6.747904 16 H 4.368991 6.018653 6.020632 3.696227 6.746251 17 H 4.369089 5.325964 5.326618 2.407038 6.487243 18 H 4.369124 3.696242 6.019695 6.021393 2.151031 19 H 4.368976 2.407050 5.326774 5.327243 1.087638 6 7 8 9 10 6 C 0.000000 7 C 5.642588 0.000000 8 C 5.807661 5.806897 0.000000 9 S 4.979811 4.977730 1.704947 0.000000 10 S 2.685152 4.979471 4.524915 3.114915 0.000000 11 C 1.372403 5.807691 5.642407 4.526607 1.704980 12 C 5.806932 1.372394 5.642523 4.524963 4.526729 13 S 4.978228 2.685145 4.525964 3.114373 3.115401 14 H 6.487135 1.087638 6.747206 6.019138 6.020980 15 H 6.747269 2.151052 6.487030 5.325553 5.327599 16 H 2.151045 6.748248 6.486749 5.327238 2.407053 17 H 1.087640 6.487038 6.748211 6.021440 3.696246 18 H 6.748180 6.747081 1.087641 2.407036 5.325748 19 H 6.486805 6.487767 2.151055 3.696231 6.018517 11 12 13 14 15 11 C 0.000000 12 C 5.643047 0.000000 13 S 4.525853 1.704981 0.000000 14 H 6.748049 2.151057 3.696256 0.000000 15 H 6.487732 1.087639 2.407036 2.509540 0.000000 16 H 1.087638 6.487863 5.326709 7.671580 7.249375 17 H 2.151037 6.747087 6.019571 7.248330 7.670324 18 H 6.487151 6.487006 5.326693 7.670287 7.248254 19 H 6.746248 6.748131 6.020635 7.249237 7.671416 16 17 18 19 16 H 0.000000 17 H 2.509480 0.000000 18 H 7.248247 7.671702 0.000000 19 H 7.669131 7.248346 2.509486 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.4010585 0.4010431 0.3390698 Leave Link 202 at Tue Oct 31 17:40:19 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1981.4736544747 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Oct 31 17:40:19 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 6.20D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Tue Oct 31 17:40:19 2017, MaxMem= 16106127360 cpu: 9.0 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 31 17:40:19 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= -0.000175 0.000166 -0.000053 Rot= 1.000000 0.000000 0.000001 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 1.7716 S= 0.9218 Generating alternative initial guess. ExpMin= 1.13D-02 ExpMax= 2.37D+05 ExpMxC= 8.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3665.94373513936 Leave Link 401 at Tue Oct 31 17:40:22 2017, MaxMem= 16106127360 cpu: 45.2 elap: 2.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.90684915327 DIIS: error= 5.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.90684915327 IErMin= 1 ErrMin= 5.70D-03 ErrMax= 5.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-02 BMatP= 2.25D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.413 Goal= None Shift= 0.000 GapD= 0.346 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.30D-03 MaxDP=9.61D-01 OVMax= 2.51D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.02D-03 CP: 9.57D-01 E= -3665.90894286164 Delta-E= -0.002093708372 Rises=F Damp=F DIIS: error= 6.38D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.90894286164 IErMin= 1 ErrMin= 5.70D-03 ErrMax= 6.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-03 BMatP= 2.25D-02 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.38D-02 Coeff-Com: 0.288D+00 0.712D+00 Coeff-En: 0.249D-01 0.975D+00 Coeff: 0.272D+00 0.728D+00 Gap= 0.064 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=2.80D-01 DE=-2.09D-03 OVMax= 7.78D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.13D-03 CP: 9.48D-01 1.19D+00 E= -3665.86952526447 Delta-E= 0.039417597171 Rises=F Damp=F DIIS: error= 3.65D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.90894286164 IErMin= 1 ErrMin= 5.70D-03 ErrMax= 3.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-01 BMatP= 8.23D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.876D+00 0.124D+00 Coeff: 0.000D+00 0.876D+00 0.124D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=6.53D-04 MaxDP=1.36D-01 DE= 3.94D-02 OVMax= 3.37D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.38D-04 CP: 9.52D-01 1.09D+00 5.53D-01 E= -3665.90694311236 Delta-E= -0.037417847887 Rises=F Damp=F DIIS: error= 9.05D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.90894286164 IErMin= 1 ErrMin= 5.70D-03 ErrMax= 9.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 8.23D-03 IDIUse=3 WtCom= 9.51D-02 WtEn= 9.05D-01 Coeff-Com: 0.981D-03 0.564D+00-0.328D-01 0.468D+00 Coeff-En: 0.000D+00 0.602D+00 0.000D+00 0.398D+00 Coeff: 0.933D-04 0.599D+00-0.313D-02 0.404D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.13D-04 MaxDP=2.80D-02 DE=-3.74D-02 OVMax= 1.61D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 9.99D-05 CP: 9.53D-01 1.09D+00 3.12D-01 5.11D-01 E= -3665.91127316959 Delta-E= -0.004330057233 Rises=F Damp=F DIIS: error= 8.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.91127316959 IErMin= 5 ErrMin= 8.67D-04 ErrMax= 8.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 8.23D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.67D-03 Coeff-Com: -0.532D-02 0.210D+00-0.190D-01 0.167D+00 0.647D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.528D-02 0.208D+00-0.188D-01 0.166D+00 0.650D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.81D-05 MaxDP=1.53D-02 DE=-4.33D-03 OVMax= 5.70D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.75D-05 CP: 9.52D-01 1.11D+00 2.97D-01 5.87D-01 1.07D+00 E= -3665.91135105108 Delta-E= -0.000077881489 Rises=F Damp=F DIIS: error= 6.34D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.91135105108 IErMin= 6 ErrMin= 6.34D-04 ErrMax= 6.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.34D-03 Coeff-Com: 0.987D-03-0.209D+00-0.131D-01-0.150D+00 0.112D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.981D-03-0.207D+00-0.130D-01-0.149D+00 0.111D+00 0.126D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.98D-05 MaxDP=7.32D-03 DE=-7.79D-05 OVMax= 8.95D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.18D-05 CP: 9.51D-01 1.12D+00 3.15D-01 6.32D-01 1.66D+00 CP: 1.41D+00 E= -3665.91142121963 Delta-E= -0.000070168549 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.91142121963 IErMin= 7 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 8.02D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.158D-02-0.135D+00-0.495D-02-0.100D+00-0.104D+00 0.411D+00 Coeff-Com: 0.932D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.157D-02-0.135D+00-0.494D-02-0.998D-01-0.104D+00 0.410D+00 Coeff: 0.932D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=3.36D-03 DE=-7.02D-05 OVMax= 4.33D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 9.51D-01 1.12D+00 3.14D-01 6.82D-01 1.89D+00 CP: 1.85D+00 1.25D+00 E= -3665.91143463794 Delta-E= -0.000013418308 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.91143463794 IErMin= 8 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 1.33D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.241D-03 0.117D-01-0.237D-02 0.114D-01-0.405D-01-0.168D+00 Coeff-Com: 0.259D+00 0.928D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.241D-03 0.117D-01-0.236D-02 0.114D-01-0.404D-01-0.168D+00 Coeff: 0.259D+00 0.928D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.86D-03 DE=-1.34D-05 OVMax= 9.78D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.81D-06 CP: 9.51D-01 1.12D+00 3.13D-01 6.84D-01 1.97D+00 CP: 1.92D+00 1.49D+00 1.10D+00 E= -3665.91143606014 Delta-E= -0.000001422208 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.91143606014 IErMin= 9 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 2.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.146D-01-0.828D-03 0.129D-01 0.459D-02-0.430D-01 Coeff-Com: -0.704D-01 0.815D-02 0.107D+01 Coeff: -0.161D-03 0.146D-01-0.828D-03 0.129D-01 0.459D-02-0.430D-01 Coeff: -0.704D-01 0.815D-02 0.107D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=1.27D-03 DE=-1.42D-06 OVMax= 2.68D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 9.51D-01 1.12D+00 3.11D-01 6.87D-01 1.97D+00 CP: 1.93D+00 1.52D+00 1.24D+00 1.37D+00 E= -3665.91143619215 Delta-E= -0.000000132004 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.91143619215 IErMin=10 ErrMin= 2.35D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.605D-02 0.497D-04 0.534D-02 0.563D-02-0.101D-02 Coeff-Com: -0.654D-01-0.116D+00 0.568D+00 0.597D+00 Coeff: -0.116D-03 0.605D-02 0.497D-04 0.534D-02 0.563D-02-0.101D-02 Coeff: -0.654D-01-0.116D+00 0.568D+00 0.597D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.21D-04 DE=-1.32D-07 OVMax= 1.23D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 9.51D-01 1.12D+00 3.11D-01 6.86D-01 1.97D+00 CP: 1.93D+00 1.53D+00 1.26D+00 1.56D+00 7.04D-01 E= -3665.91143621693 Delta-E= -0.000000024786 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.91143621693 IErMin=11 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 7.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-05-0.456D-02 0.788D-03-0.391D-02 0.200D-02 0.335D-01 Coeff-Com: -0.187D-01-0.146D+00-0.183D+00 0.676D+00 0.645D+00 Coeff: -0.843D-05-0.456D-02 0.788D-03-0.391D-02 0.200D-02 0.335D-01 Coeff: -0.187D-01-0.146D+00-0.183D+00 0.676D+00 0.645D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.11D-04 DE=-2.48D-08 OVMax= 1.34D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.66D-07 CP: 9.51D-01 1.12D+00 3.11D-01 6.85D-01 1.97D+00 CP: 1.93D+00 1.54D+00 1.28D+00 1.75D+00 1.34D+00 CP: 8.09D-01 E= -3665.91143624609 Delta-E= -0.000000029158 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.91143624609 IErMin=12 ErrMin= 4.86D-06 ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 4.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-04-0.130D-02-0.147D-03-0.747D-03-0.284D-03 0.412D-02 Coeff-Com: 0.669D-02-0.180D-02-0.102D+00-0.523D-01 0.689D-01 0.108D+01 Coeff: 0.139D-04-0.130D-02-0.147D-03-0.747D-03-0.284D-03 0.412D-02 Coeff: 0.669D-02-0.180D-02-0.102D+00-0.523D-01 0.689D-01 0.108D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=1.56D-05 DE=-2.92D-08 OVMax= 5.75D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 9.51D-01 1.12D+00 3.11D-01 6.86D-01 1.97D+00 CP: 1.93D+00 1.54D+00 1.29D+00 1.82D+00 1.45D+00 CP: 9.77D-01 1.27D+00 E= -3665.91143624826 Delta-E= -0.000000002163 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.91143624826 IErMin=13 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-10 BMatP= 4.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-05-0.367D-03-0.915D-04-0.166D-03-0.322D-03-0.956D-04 Coeff-Com: 0.448D-02 0.813D-02-0.370D-01-0.666D-01-0.662D-02 0.508D+00 Coeff-Com: 0.590D+00 Coeff: 0.720D-05-0.367D-03-0.915D-04-0.166D-03-0.322D-03-0.956D-04 Coeff: 0.448D-02 0.813D-02-0.370D-01-0.666D-01-0.662D-02 0.508D+00 Coeff: 0.590D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=9.24D-08 MaxDP=1.31D-05 DE=-2.16D-09 OVMax= 5.81D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.11D-08 CP: 9.51D-01 1.12D+00 3.11D-01 6.86D-01 1.97D+00 CP: 1.93D+00 1.54D+00 1.29D+00 1.82D+00 1.47D+00 CP: 9.87D-01 1.34D+00 7.08D-01 E= -3665.91143624831 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.91143624831 IErMin=14 ErrMin= 6.68D-07 ErrMax= 6.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 4.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-06 0.144D-03-0.297D-05 0.940D-04-0.179D-03-0.141D-02 Coeff-Com: 0.117D-02 0.646D-02 0.610D-02-0.296D-01-0.270D-01 0.490D-02 Coeff-Com: 0.391D+00 0.648D+00 Coeff: 0.824D-06 0.144D-03-0.297D-05 0.940D-04-0.179D-03-0.141D-02 Coeff: 0.117D-02 0.646D-02 0.610D-02-0.296D-01-0.270D-01 0.490D-02 Coeff: 0.391D+00 0.648D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=1.06D-05 DE=-5.46D-11 OVMax= 3.31D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 9.51D-01 1.12D+00 3.11D-01 6.86D-01 1.97D+00 CP: 1.93D+00 1.54D+00 1.29D+00 1.83D+00 1.48D+00 CP: 9.98D-01 1.37D+00 8.94D-01 7.40D-01 E= -3665.91143624834 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3665.91143624834 IErMin=15 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-12 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-06 0.733D-04 0.453D-05 0.436D-04-0.342D-04-0.439D-03 Coeff-Com: 0.974D-04 0.147D-02 0.419D-02-0.434D-02-0.792D-02-0.361D-01 Coeff-Com: 0.999D-01 0.234D+00 0.709D+00 Coeff: -0.182D-06 0.733D-04 0.453D-05 0.436D-04-0.342D-04-0.439D-03 Coeff: 0.974D-04 0.147D-02 0.419D-02-0.434D-02-0.792D-02-0.361D-01 Coeff: 0.999D-01 0.234D+00 0.709D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.55D-06 DE=-3.27D-11 OVMax= 7.27D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 6.14D-09 CP: 9.51D-01 1.12D+00 3.11D-01 6.86D-01 1.97D+00 CP: 1.93D+00 1.54D+00 1.29D+00 1.83D+00 1.48D+00 CP: 9.99D-01 1.37D+00 9.14D-01 8.25D-01 8.49D-01 E= -3665.91143624829 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3665.91143624834 IErMin=16 ErrMin= 4.76D-08 ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 4.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-06 0.237D-04 0.282D-05 0.123D-04 0.117D-04-0.545D-04 Coeff-Com: -0.123D-03-0.689D-04 0.162D-02 0.184D-02-0.763D-03-0.236D-01 Coeff-Com: 0.413D-02 0.490D-01 0.430D+00 0.538D+00 Coeff: -0.238D-06 0.237D-04 0.282D-05 0.123D-04 0.117D-04-0.545D-04 Coeff: -0.123D-03-0.689D-04 0.162D-02 0.184D-02-0.763D-03-0.236D-01 Coeff: 0.413D-02 0.490D-01 0.430D+00 0.538D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.95D-09 MaxDP=7.02D-07 DE= 5.00D-11 OVMax= 3.31D-07 SCF Done: E(UB3LYP) = -3665.91143625 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.0000 = 2.0274 S= 1.0091 = 0.000000000000E+00 KE= 3.658463564703D+03 PE=-1.266096079961D+04 EE= 3.355112144188D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.0274, after 6.4142 Leave Link 502 at Tue Oct 31 17:43:08 2017, MaxMem= 16106127360 cpu: 2642.4 elap: 165.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Tue Oct 31 17:43:08 2017, MaxMem= 16106127360 cpu: 7.6 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 31 17:43:08 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Oct 31 17:43:39 2017, MaxMem= 16106127360 cpu: 483.4 elap: 30.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 2.43432558D-05 1.33790929D-04-2.66625744D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000006665 0.000035230 0.000008016 2 16 0.000694014 0.001837754 -0.005815110 3 16 -0.002098936 -0.003637914 -0.004474704 4 16 -0.004966480 0.001779261 -0.003093813 5 6 0.000128463 -0.000359759 0.001670589 6 6 0.001218807 -0.000342803 0.001151031 7 6 0.000652982 0.000708562 0.001409565 8 6 -0.001216437 -0.000339576 -0.001151938 9 16 0.004962858 0.001774824 0.003090254 10 16 -0.000693803 0.001836268 0.005809717 11 6 -0.000131619 -0.000357901 -0.001669529 12 6 -0.000652256 0.000707238 -0.001409819 13 16 0.002095131 -0.003637199 0.004474598 14 1 -0.000193044 0.000103751 -0.000414032 15 1 0.000193283 0.000104031 0.000414413 16 1 0.000279146 -0.000055907 0.000375547 17 1 -0.000113749 -0.000050350 -0.000455006 18 1 0.000113585 -0.000050434 0.000455324 19 1 -0.000278611 -0.000055076 -0.000375102 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815110 RMS 0.002069811 Leave Link 716 at Tue Oct 31 17:43:39 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004567447 RMS 0.001248598 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12486D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.76D-03 DEPred=-7.56D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0447D-01 Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01762 0.01762 0.01762 0.02040 0.02040 Eigenvalues --- 0.02041 0.02082 0.02082 0.02082 0.02223 Eigenvalues --- 0.02223 0.02223 0.05672 0.06658 0.06658 Eigenvalues --- 0.08227 0.09045 0.09602 0.09603 0.10995 Eigenvalues --- 0.10995 0.10996 0.13867 0.13868 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16698 0.16698 0.22339 0.22339 0.22339 Eigenvalues --- 0.24812 0.35074 0.35075 0.35075 0.35075 Eigenvalues --- 0.35075 0.35076 0.35134 0.35137 0.35272 Eigenvalues --- 0.35277 0.35277 0.35774 0.47024 0.47027 Eigenvalues --- 0.48288 RFO step: Lambda=-8.51118268D-04 EMin= 1.76150872D-02 Quartic linear search produced a step of 0.42139. Iteration 1 RMS(Cart)= 0.01723333 RMS(Int)= 0.00008506 Iteration 2 RMS(Cart)= 0.00009225 RMS(Int)= 0.00004043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004043 ITry= 1 IFail=0 DXMaxC= 5.61D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50814 0.00457 0.04943 0.01428 0.06375 4.57189 R2 4.50847 0.00457 0.04943 0.01429 0.06376 4.57223 R3 4.50866 0.00455 0.04936 0.01415 0.06355 4.57221 R4 4.50879 0.00454 0.04933 0.01413 0.06350 4.57229 R5 4.50824 0.00456 0.04939 0.01427 0.06370 4.57194 R6 4.50849 0.00456 0.04941 0.01430 0.06374 4.57224 R7 3.22195 -0.00005 0.00493 -0.00377 0.00113 3.22309 R8 3.22195 -0.00006 0.00492 -0.00378 0.00111 3.22305 R9 3.22189 -0.00004 0.00494 -0.00375 0.00115 3.22305 R10 2.59347 0.00013 -0.00454 0.00610 0.00150 2.59496 R11 2.05534 0.00015 -0.00008 0.00068 0.00060 2.05594 R12 2.59347 0.00013 -0.00454 0.00610 0.00150 2.59496 R13 2.05534 0.00015 -0.00008 0.00068 0.00060 2.05594 R14 2.59345 0.00014 -0.00452 0.00610 0.00151 2.59496 R15 2.05534 0.00015 -0.00008 0.00068 0.00060 2.05594 R16 3.22188 -0.00004 0.00494 -0.00375 0.00116 3.22304 R17 2.05534 0.00015 -0.00008 0.00068 0.00060 2.05594 R18 3.22195 -0.00005 0.00494 -0.00377 0.00114 3.22308 R19 2.05534 0.00015 -0.00008 0.00068 0.00060 2.05594 R20 3.22195 -0.00006 0.00492 -0.00378 0.00111 3.22305 R21 2.05534 0.00015 -0.00008 0.00068 0.00060 2.05594 A1 1.42287 -0.00060 0.00817 -0.00765 0.00043 1.42330 A2 1.42267 -0.00059 0.00821 -0.00757 0.00055 1.42321 A3 1.43395 0.00079 -0.01087 0.01012 -0.00067 1.43328 A4 2.36755 0.00028 -0.00389 0.00347 -0.00036 2.36719 A5 2.36938 0.00029 -0.00382 0.00378 0.00002 2.36940 A6 1.42223 -0.00060 0.00821 -0.00759 0.00053 1.42276 A7 2.36793 0.00026 -0.00396 0.00334 -0.00057 2.36736 A8 2.36946 0.00029 -0.00383 0.00376 -0.00001 2.36944 A9 1.43394 0.00079 -0.01087 0.01010 -0.00069 1.43326 A10 2.36998 0.00030 -0.00383 0.00383 0.00005 2.37004 A11 1.43396 0.00079 -0.01087 0.01011 -0.00067 1.43328 A12 2.36791 0.00026 -0.00396 0.00334 -0.00057 2.36734 A13 1.42256 -0.00059 0.00821 -0.00754 0.00058 1.42314 A14 1.42221 -0.00060 0.00821 -0.00758 0.00055 1.42275 A15 1.42288 -0.00060 0.00815 -0.00764 0.00042 1.42330 A16 1.88132 -0.00196 0.00025 -0.01430 -0.01400 1.86732 A17 1.88126 -0.00196 0.00025 -0.01429 -0.01400 1.86726 A18 1.88119 -0.00195 0.00027 -0.01426 -0.01395 1.86724 A19 2.11416 0.00156 0.00517 0.00922 0.01432 2.12848 A20 2.04816 -0.00124 -0.00452 -0.00691 -0.01139 2.03677 A21 2.12087 -0.00032 -0.00066 -0.00231 -0.00293 2.11794 A22 2.11417 0.00156 0.00517 0.00922 0.01431 2.12848 A23 2.04818 -0.00124 -0.00452 -0.00691 -0.01139 2.03679 A24 2.12083 -0.00032 -0.00066 -0.00230 -0.00292 2.11792 A25 2.11416 0.00156 0.00518 0.00924 0.01434 2.12850 A26 2.04814 -0.00124 -0.00451 -0.00690 -0.01137 2.03676 A27 2.12089 -0.00033 -0.00067 -0.00234 -0.00297 2.11792 A28 2.11418 0.00156 0.00517 0.00921 0.01430 2.12848 A29 2.12082 -0.00032 -0.00066 -0.00230 -0.00291 2.11791 A30 2.04818 -0.00124 -0.00452 -0.00691 -0.01139 2.03679 A31 1.88117 -0.00195 0.00027 -0.01425 -0.01394 1.86722 A32 1.88129 -0.00196 0.00026 -0.01429 -0.01399 1.86730 A33 2.11417 0.00156 0.00517 0.00922 0.01431 2.12848 A34 2.12085 -0.00032 -0.00066 -0.00230 -0.00292 2.11793 A35 2.04817 -0.00124 -0.00452 -0.00691 -0.01139 2.03678 A36 2.11417 0.00156 0.00518 0.00923 0.01433 2.12850 A37 2.12088 -0.00032 -0.00067 -0.00233 -0.00296 2.11792 A38 2.04814 -0.00124 -0.00451 -0.00690 -0.01138 2.03677 A39 1.88125 -0.00196 0.00026 -0.01429 -0.01399 1.86726 D1 -2.42006 -0.00021 0.00314 -0.00256 0.00059 -2.41947 D2 2.42177 0.00024 -0.00298 0.00318 0.00018 2.42195 D3 -0.00029 -0.00000 0.00001 0.00006 0.00008 -0.00022 D4 1.20850 -0.00014 0.00210 -0.00172 0.00039 1.20888 D5 -1.20756 0.00016 -0.00203 0.00206 0.00002 -1.20754 D6 2.42125 0.00024 -0.00298 0.00314 0.00015 2.42140 D7 -2.42007 -0.00020 0.00313 -0.00257 0.00058 -2.41949 D8 1.20796 -0.00014 0.00212 -0.00174 0.00038 1.20833 D9 -1.20834 0.00016 -0.00196 0.00213 0.00016 -1.20818 D10 -0.00009 -0.00000 -0.00001 0.00004 0.00003 -0.00006 D11 -2.41928 -0.00022 0.00307 -0.00277 0.00032 -2.41896 D12 2.42181 0.00024 -0.00299 0.00303 0.00003 2.42183 D13 -1.20734 0.00015 -0.00204 0.00193 -0.00011 -1.20745 D14 0.00015 0.00000 0.00001 -0.00003 -0.00002 0.00013 D15 1.20925 -0.00015 0.00205 -0.00189 0.00016 1.20941 D16 0.00030 0.00000 0.00002 0.00001 0.00003 0.00033 D17 1.20937 -0.00015 0.00208 -0.00186 0.00022 1.20959 D18 -1.20735 0.00016 -0.00201 0.00201 -0.00001 -1.20736 D19 -2.41917 -0.00022 0.00309 -0.00272 0.00038 -2.41879 D20 2.42189 0.00024 -0.00296 0.00308 0.00010 2.42199 D21 1.20883 -0.00014 0.00211 -0.00173 0.00038 1.20921 D22 -1.20741 0.00016 -0.00202 0.00211 0.00009 -1.20732 D23 -0.00014 -0.00000 0.00003 0.00010 0.00013 -0.00001 D24 2.42196 0.00024 -0.00297 0.00321 0.00022 2.42218 D25 -2.41987 -0.00021 0.00316 -0.00253 0.00064 -2.41923 D26 -1.20819 0.00016 -0.00196 0.00217 0.00022 -1.20797 D27 0.00010 -0.00000 0.00001 0.00006 0.00007 0.00017 D28 1.20818 -0.00014 0.00214 -0.00174 0.00040 1.20858 D29 -2.41993 -0.00020 0.00315 -0.00254 0.00063 -2.41930 D30 2.42151 0.00024 -0.00297 0.00315 0.00016 2.42167 D31 0.00024 0.00000 -0.00006 -0.00015 -0.00021 0.00003 D32 -3.14140 -0.00000 -0.00001 -0.00010 -0.00010 -3.14150 D33 0.00006 0.00000 0.00001 -0.00017 -0.00016 -0.00010 D34 3.14147 0.00000 0.00005 0.00007 0.00012 -3.14159 D35 -0.00016 -0.00000 -0.00007 -0.00007 -0.00013 -0.00029 D36 3.14155 -0.00000 -0.00002 -0.00006 -0.00008 3.14147 D37 0.00002 -0.00000 0.00010 0.00018 0.00028 0.00030 D38 3.14147 0.00000 0.00005 0.00016 0.00021 -3.14150 D39 -3.14151 0.00000 0.00004 0.00012 0.00016 -3.14135 D40 -0.00006 0.00000 -0.00001 0.00010 0.00010 0.00003 D41 0.00004 -0.00000 0.00010 0.00017 0.00028 0.00032 D42 -3.14157 0.00000 0.00004 0.00013 0.00017 -3.14139 D43 3.14152 0.00000 0.00006 0.00016 0.00022 -3.14145 D44 -0.00009 0.00000 -0.00001 0.00012 0.00011 0.00002 D45 0.00003 -0.00000 0.00000 0.00025 0.00026 0.00029 D46 -3.14142 -0.00000 -0.00004 -0.00001 -0.00005 -3.14147 D47 -3.14138 -0.00000 -0.00004 0.00000 -0.00004 -3.14141 D48 0.00036 -0.00000 -0.00008 -0.00026 -0.00034 0.00002 D49 -0.00028 -0.00000 -0.00008 -0.00011 -0.00018 -0.00046 D50 3.14145 -0.00000 -0.00003 -0.00009 -0.00012 3.14133 D51 0.00010 0.00000 -0.00008 -0.00018 -0.00026 -0.00016 D52 -3.14148 -0.00000 -0.00002 -0.00014 -0.00016 3.14155 D53 -0.00010 0.00000 -0.00001 -0.00020 -0.00020 -0.00030 D54 3.14135 0.00000 0.00003 0.00006 0.00009 3.14144 Item Value Threshold Converged? Maximum Force 0.004567 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.056103 0.001800 NO RMS Displacement 0.017185 0.001200 NO Predicted change in Energy=-8.547250D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 31 17:43:39 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289976 26.029335 -4.496518 2 16 0 21.030476 26.942840 -6.610840 3 16 0 19.606098 24.204979 -5.931131 4 16 0 18.178628 26.939788 -5.249718 5 6 0 22.550730 27.665681 -6.336350 6 6 0 17.437008 27.664334 -3.895472 7 6 0 19.994559 22.757842 -5.116360 8 6 0 23.142908 27.664495 -5.097402 9 16 0 22.401369 26.939727 -3.743234 10 16 0 19.549603 26.942917 -2.382151 11 6 0 18.029219 27.665517 -2.656541 12 6 0 20.585594 22.757823 -3.876867 13 16 0 20.973781 24.204934 -3.061922 14 1 0 19.751010 21.828707 -5.627284 15 1 0 20.829272 21.828671 -3.366035 16 1 0 17.547148 28.130539 -1.799214 17 1 0 16.466751 28.128405 -4.059455 18 1 0 24.113101 28.128682 -4.933368 19 1 0 23.032765 28.130810 -7.193638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.419337 0.000000 3 S 2.419520 3.160181 0.000000 4 S 2.419509 3.160016 3.159299 0.000000 5 C 3.342696 1.705583 4.561964 4.563219 0.000000 6 C 3.342739 4.561446 4.562454 1.705564 5.666395 7 C 3.342775 4.562982 1.705567 4.561147 5.666504 8 C 3.342758 2.696970 5.017208 5.019211 1.373196 9 S 2.419552 3.178446 4.480990 4.483417 2.696955 10 S 2.419366 4.480491 4.482717 3.178447 5.016457 11 C 3.342698 5.016602 5.018447 2.696956 5.829670 12 C 3.342775 5.018655 2.696974 5.016676 5.830771 13 S 2.419523 4.482652 3.178508 4.480932 5.018507 14 H 4.383422 5.362721 2.399998 5.360791 6.512409 15 H 4.383424 6.060030 3.704417 6.057861 6.771770 16 H 4.383333 6.057719 6.059870 3.704407 6.770342 17 H 4.383397 5.361224 5.362083 2.400012 6.512539 18 H 4.383422 3.704418 6.058387 6.060654 2.150286 19 H 4.383326 2.400017 5.361727 5.362835 1.087955 6 7 8 9 10 6 C 0.000000 7 C 5.666154 0.000000 8 C 5.831117 5.829898 0.000000 9 S 5.019273 5.016610 1.705561 0.000000 10 S 2.696969 5.018838 4.561261 3.159924 0.000000 11 C 1.373196 5.830827 5.666358 4.563262 1.705582 12 C 5.829905 1.373195 5.666127 4.561055 4.563164 13 S 5.017072 2.696974 4.562549 3.159318 3.160208 14 H 6.512166 1.087957 6.770684 6.057770 6.060247 15 H 6.770725 2.150289 6.512095 5.360659 5.362936 16 H 2.150297 6.771939 6.512125 5.362901 2.400019 17 H 1.087957 6.511945 6.772268 6.060745 3.704417 18 H 6.772228 6.770658 1.087958 2.400013 5.360995 19 H 6.512141 6.512646 2.150300 3.704407 6.057550 11 12 13 14 15 11 C 0.000000 12 C 5.666543 0.000000 13 S 4.561843 1.705567 0.000000 14 H 6.771870 2.150289 3.704417 0.000000 15 H 6.512484 1.087957 2.399999 2.505174 0.000000 16 H 1.087956 6.512671 5.361587 7.695727 7.276043 17 H 2.150288 6.770625 6.058218 7.275344 7.694093 18 H 6.512456 6.511961 5.362224 7.694092 7.275315 19 H 6.770319 6.771898 6.059950 7.275979 7.695640 16 17 18 19 16 H 0.000000 17 H 2.505185 0.000000 18 H 7.275622 7.696129 0.000000 19 H 7.693621 7.275689 2.505185 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.3930574 0.3930369 0.3334232 Leave Link 202 at Tue Oct 31 17:43:39 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.7040883259 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Oct 31 17:43:39 2017, MaxMem= 16106127360 cpu: 1.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 7.06D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Tue Oct 31 17:43:40 2017, MaxMem= 16106127360 cpu: 10.8 elap: 0.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 31 17:43:40 2017, MaxMem= 16106127360 cpu: 1.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= -0.000241 0.000300 0.000035 Rot= 1.000000 0.000001 0.000000 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.0368 S= 1.0122 Generating alternative initial guess. ExpMin= 1.13D-02 ExpMax= 2.37D+05 ExpMxC= 8.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3665.95923589256 Leave Link 401 at Tue Oct 31 17:43:43 2017, MaxMem= 16106127360 cpu: 54.4 elap: 3.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.91119984889 DIIS: error= 5.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.91119984889 IErMin= 1 ErrMin= 5.44D-03 ErrMax= 5.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-03 BMatP= 6.94D-03 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.343 Goal= None Shift= 0.000 Gap= 0.406 Goal= None Shift= 0.000 GapD= 0.343 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.50D-03 MaxDP=4.04D-01 OVMax= 1.46D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.42D-03 CP: 9.84D-01 E= -3665.91163760687 Delta-E= -0.000437757973 Rises=F Damp=F DIIS: error= 4.58D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.91163760687 IErMin= 2 ErrMin= 4.58D-03 ErrMax= 4.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-03 BMatP= 6.94D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02 Coeff-Com: 0.359D+00 0.641D+00 Coeff-En: 0.247D+00 0.753D+00 Coeff: 0.354D+00 0.646D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.11D-04 MaxDP=1.36D-01 DE=-4.38D-04 OVMax= 4.47D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.70D-04 CP: 9.81D-01 1.15D+00 E= -3665.89829348486 Delta-E= 0.013344122007 Rises=F Damp=F DIIS: error= 2.20D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.91163760687 IErMin= 2 ErrMin= 4.58D-03 ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-02 BMatP= 3.70D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.854D+00 0.146D+00 Coeff: 0.000D+00 0.854D+00 0.146D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=6.27D-02 DE= 1.33D-02 OVMax= 1.76D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 9.82D-01 1.08D+00 5.75D-01 E= -3665.91090961870 Delta-E= -0.012616133838 Rises=F Damp=F DIIS: error= 6.78D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.91163760687 IErMin= 2 ErrMin= 4.58D-03 ErrMax= 6.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-03 BMatP= 3.70D-03 IDIUse=3 WtCom= 1.08D-01 WtEn= 8.92D-01 Coeff-Com: -0.491D-02 0.519D+00-0.684D-01 0.555D+00 Coeff-En: 0.000D+00 0.591D+00 0.000D+00 0.409D+00 Coeff: -0.531D-03 0.583D+00-0.741D-02 0.425D+00 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=2.30D-02 DE=-1.26D-02 OVMax= 1.05D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.38D-05 CP: 9.83D-01 1.07D+00 3.04D-01 7.32D-01 E= -3665.91255957874 Delta-E= -0.001649960044 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.91255957874 IErMin= 5 ErrMin= 3.28D-04 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 3.70D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: -0.632D-02 0.210D+00-0.688D-02 0.169D+00 0.634D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.630D-02 0.209D+00-0.686D-02 0.169D+00 0.635D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=9.08D-03 DE=-1.65D-03 OVMax= 3.73D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 9.82D-01 1.10D+00 3.02D-01 7.20D-01 1.11D+00 E= -3665.91257695113 Delta-E= -0.000017372386 Rises=F Damp=F DIIS: error= 3.62D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.91257695113 IErMin= 5 ErrMin= 3.28D-04 ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 3.01D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: 0.229D-02-0.235D+00 0.567D-02-0.224D+00 0.222D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.228D-02-0.234D+00 0.565D-02-0.223D+00 0.221D+00 0.123D+01 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=2.25D-03 DE=-1.74D-05 OVMax= 4.68D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 9.82D-01 1.11D+00 3.17D-01 8.37D-01 1.81D+00 CP: 1.37D+00 E= -3665.91259520639 Delta-E= -0.000018255267 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.91259520639 IErMin= 7 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 2.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.185D-02-0.123D+00 0.512D-04-0.112D+00-0.125D-01 0.415D+00 Coeff-Com: 0.831D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.185D-02-0.123D+00 0.511D-04-0.112D+00-0.125D-01 0.415D+00 Coeff: 0.831D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.25D-03 DE=-1.83D-05 OVMax= 1.53D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.65D-06 CP: 9.82D-01 1.11D+00 3.16D-01 8.77D-01 1.99D+00 CP: 1.66D+00 1.18D+00 E= -3665.91259718098 Delta-E= -0.000001974591 Rises=F Damp=F DIIS: error= 7.30D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.91259718098 IErMin= 8 ErrMin= 7.30D-05 ErrMax= 7.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-07 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.330D-01-0.553D-02 0.351D-01-0.497D-01-0.199D+00 Coeff-Com: 0.160D+00 0.103D+01 Coeff: -0.143D-03 0.330D-01-0.553D-02 0.351D-01-0.497D-01-0.199D+00 Coeff: 0.160D+00 0.103D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=1.27D-03 DE=-1.97D-06 OVMax= 4.69D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 9.82D-01 1.11D+00 3.13D-01 8.84D-01 2.06D+00 CP: 1.72D+00 1.42D+00 1.15D+00 E= -3665.91259754503 Delta-E= -0.000000364049 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.91259754503 IErMin= 9 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 9.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03-0.209D-03 0.387D-03 0.743D-03 0.964D-02 0.368D-01 Coeff-Com: -0.989D-01-0.365D+00 0.142D+01 Coeff: -0.110D-03-0.209D-03 0.387D-03 0.743D-03 0.964D-02 0.368D-01 Coeff: -0.989D-01-0.365D+00 0.142D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=3.79D-04 DE=-3.64D-07 OVMax= 1.60D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.23D-07 CP: 9.82D-01 1.11D+00 3.12D-01 8.85D-01 2.07D+00 CP: 1.73D+00 1.47D+00 1.29D+00 1.63D+00 E= -3665.91259757897 Delta-E= -0.000000033941 Rises=F Damp=F DIIS: error= 9.48D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.91259757897 IErMin=10 ErrMin= 9.48D-06 ErrMax= 9.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-04-0.422D-02 0.896D-03-0.371D-02 0.874D-02 0.386D-01 Coeff-Com: -0.537D-01-0.268D+00 0.484D+00 0.797D+00 Coeff: -0.311D-04-0.422D-02 0.896D-03-0.371D-02 0.874D-02 0.386D-01 Coeff: -0.537D-01-0.268D+00 0.484D+00 0.797D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.12D-07 MaxDP=4.05D-05 DE=-3.39D-08 OVMax= 6.41D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.40D-07 CP: 9.82D-01 1.11D+00 3.12D-01 8.85D-01 2.07D+00 CP: 1.73D+00 1.48D+00 1.31D+00 1.88D+00 1.02D+00 E= -3665.91259758274 Delta-E= -0.000000003763 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.91259758274 IErMin=11 ErrMin= 3.70D-06 ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-09 BMatP= 8.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-04-0.416D-02 0.668D-03-0.387D-02 0.401D-02 0.220D-01 Coeff-Com: -0.733D-02-0.101D+00-0.182D+00 0.804D+00 0.467D+00 Coeff: 0.183D-04-0.416D-02 0.668D-03-0.387D-02 0.401D-02 0.220D-01 Coeff: -0.733D-02-0.101D+00-0.182D+00 0.804D+00 0.467D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=2.24D-05 DE=-3.76D-09 OVMax= 4.02D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 9.82D-01 1.11D+00 3.12D-01 8.84D-01 2.07D+00 CP: 1.73D+00 1.48D+00 1.33D+00 2.02D+00 1.47D+00 CP: 5.26D-01 E= -3665.91259758660 Delta-E= -0.000000003860 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.91259758660 IErMin=12 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-10 BMatP= 7.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.574D-03-0.119D-03-0.289D-03-0.396D-03 0.818D-03 Coeff-Com: 0.665D-02 0.125D-01-0.131D+00 0.769D-01 0.148D+00 0.887D+00 Coeff: 0.121D-04-0.574D-03-0.119D-03-0.289D-03-0.396D-03 0.818D-03 Coeff: 0.665D-02 0.125D-01-0.131D+00 0.769D-01 0.148D+00 0.887D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=7.77D-06 DE=-3.86D-09 OVMax= 1.87D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.17D-08 CP: 9.82D-01 1.11D+00 3.12D-01 8.85D-01 2.07D+00 CP: 1.73D+00 1.48D+00 1.33D+00 2.06D+00 1.57D+00 CP: 6.34D-01 9.79D-01 E= -3665.91259758677 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.91259758677 IErMin=13 ErrMin= 4.53D-07 ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-11 BMatP= 8.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-05 0.103D-04-0.115D-03 0.140D-03-0.595D-03-0.140D-02 Coeff-Com: 0.466D-02 0.157D-01-0.620D-01-0.208D-01 0.482D-01 0.515D+00 Coeff-Com: 0.501D+00 Coeff: 0.570D-05 0.103D-04-0.115D-03 0.140D-03-0.595D-03-0.140D-02 Coeff: 0.466D-02 0.157D-01-0.620D-01-0.208D-01 0.482D-01 0.515D+00 Coeff: 0.501D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=2.14D-06 DE=-1.77D-10 OVMax= 4.51D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 9.82D-01 1.11D+00 3.12D-01 8.85D-01 2.07D+00 CP: 1.73D+00 1.48D+00 1.33D+00 2.07D+00 1.58D+00 CP: 6.49D-01 1.13D+00 4.16D-01 E= -3665.91259758691 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.91259758691 IErMin=14 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 7.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-06 0.180D-03-0.132D-04 0.141D-03-0.244D-03-0.116D-02 Coeff-Com: 0.910D-03 0.580D-02 0.122D-02-0.324D-01-0.158D-01 0.224D-01 Coeff-Com: 0.263D+00 0.756D+00 Coeff: -0.234D-06 0.180D-03-0.132D-04 0.141D-03-0.244D-03-0.116D-02 Coeff: 0.910D-03 0.580D-02 0.122D-02-0.324D-01-0.158D-01 0.224D-01 Coeff: 0.263D+00 0.756D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=2.43D-06 DE=-1.33D-10 OVMax= 1.20D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.95D-09 CP: 9.82D-01 1.11D+00 3.12D-01 8.85D-01 2.07D+00 CP: 1.73D+00 1.48D+00 1.33D+00 2.07D+00 1.59D+00 CP: 6.53D-01 1.14D+00 5.99D-01 9.45D-01 E= -3665.91259758682 Delta-E= 0.000000000089 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3665.91259758691 IErMin=15 ErrMin= 3.45D-08 ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-06 0.104D-03 0.430D-06 0.703D-04-0.966D-04-0.591D-03 Coeff-Com: 0.229D-03 0.239D-02 0.466D-02-0.175D-01-0.124D-01-0.205D-01 Coeff-Com: 0.125D+00 0.450D+00 0.468D+00 Coeff: -0.485D-06 0.104D-03 0.430D-06 0.703D-04-0.966D-04-0.591D-03 Coeff: 0.229D-03 0.239D-02 0.466D-02-0.175D-01-0.124D-01-0.205D-01 Coeff: 0.125D+00 0.450D+00 0.468D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=1.60D-07 DE= 8.91D-11 OVMax= 2.12D-07 SCF Done: E(UB3LYP) = -3665.91259759 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.1825 S= 1.0596 = 0.000000000000E+00 KE= 3.658340040568D+03 PE=-1.262336494700D+04 EE= 3.336408220520D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.1825, after 7.0575 Leave Link 502 at Tue Oct 31 17:45:55 2017, MaxMem= 16106127360 cpu: 2112.2 elap: 132.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Tue Oct 31 17:45:56 2017, MaxMem= 16106127360 cpu: 5.6 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 31 17:45:56 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Oct 31 17:46:16 2017, MaxMem= 16106127360 cpu: 324.0 elap: 20.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 1.07290684D-05-4.69729176D-06-8.04945608D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000003502 0.000022251 0.000004001 2 16 0.000128714 0.000309541 -0.000853129 3 16 -0.000274467 -0.000579964 -0.000657194 4 16 -0.000762748 0.000260747 -0.000416550 5 6 -0.000896263 -0.000514851 0.000196449 6 6 0.000710990 -0.000516311 -0.000571395 7 6 -0.000090279 0.001032005 -0.000191369 8 6 -0.000710908 -0.000514461 0.000571146 9 16 0.000761846 0.000257635 0.000414309 10 16 -0.000129138 0.000309354 0.000850715 11 6 0.000895185 -0.000514744 -0.000195889 12 6 0.000090773 0.001031659 0.000191047 13 16 0.000272677 -0.000579408 0.000657779 14 1 0.000094884 -0.000267678 0.000206999 15 1 -0.000094832 -0.000267571 -0.000207049 16 1 -0.000307970 0.000131241 -0.000104946 17 1 -0.000109847 0.000134734 0.000303522 18 1 0.000109691 0.000134538 -0.000303390 19 1 0.000308189 0.000131282 0.000104945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032005 RMS 0.000465814 Leave Link 716 at Tue Oct 31 17:46:16 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923517 RMS 0.000377106 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37711D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-03 DEPred=-8.55D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9818D-01 Trust test= 1.36D+00 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01761 0.01761 0.01762 0.02046 0.02046 Eigenvalues --- 0.02046 0.02084 0.02084 0.02084 0.02223 Eigenvalues --- 0.02223 0.02224 0.05672 0.06644 0.06645 Eigenvalues --- 0.06703 0.08212 0.09615 0.09616 0.10980 Eigenvalues --- 0.10980 0.10981 0.13929 0.13930 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16228 Eigenvalues --- 0.16712 0.16712 0.22332 0.22332 0.22332 Eigenvalues --- 0.24996 0.35074 0.35075 0.35075 0.35075 Eigenvalues --- 0.35075 0.35075 0.35085 0.35088 0.35302 Eigenvalues --- 0.35306 0.35306 0.36045 0.47021 0.47025 Eigenvalues --- 0.48419 RFO step: Lambda=-5.91466019D-05 EMin= 1.76128300D-02 Quartic linear search produced a step of 0.13564. Iteration 1 RMS(Cart)= 0.00305080 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 ITry= 1 IFail=0 DXMaxC= 9.64D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57189 0.00029 0.00865 -0.00027 0.00837 4.58026 R2 4.57223 0.00029 0.00865 -0.00024 0.00840 4.58063 R3 4.57221 0.00028 0.00862 -0.00032 0.00829 4.58050 R4 4.57229 0.00028 0.00861 -0.00034 0.00826 4.58055 R5 4.57194 0.00028 0.00864 -0.00028 0.00835 4.58029 R6 4.57224 0.00029 0.00865 -0.00025 0.00840 4.58063 R7 3.22309 -0.00061 0.00015 -0.00171 -0.00155 3.22153 R8 3.22305 -0.00062 0.00015 -0.00172 -0.00156 3.22149 R9 3.22305 -0.00061 0.00016 -0.00171 -0.00155 3.22150 R10 2.59496 0.00004 0.00020 -0.00018 0.00002 2.59499 R11 2.05594 0.00011 0.00008 0.00029 0.00037 2.05630 R12 2.59496 0.00004 0.00020 -0.00018 0.00002 2.59499 R13 2.05594 0.00011 0.00008 0.00028 0.00037 2.05631 R14 2.59496 0.00005 0.00021 -0.00018 0.00003 2.59499 R15 2.05594 0.00011 0.00008 0.00029 0.00037 2.05631 R16 3.22304 -0.00061 0.00016 -0.00171 -0.00155 3.22149 R17 2.05594 0.00011 0.00008 0.00028 0.00037 2.05631 R18 3.22308 -0.00061 0.00015 -0.00171 -0.00155 3.22153 R19 2.05594 0.00011 0.00008 0.00029 0.00037 2.05630 R20 3.22305 -0.00062 0.00015 -0.00172 -0.00156 3.22149 R21 2.05594 0.00011 0.00008 0.00029 0.00037 2.05631 A1 1.42330 -0.00050 0.00006 -0.00194 -0.00188 1.42142 A2 1.42321 -0.00049 0.00007 -0.00189 -0.00181 1.42140 A3 1.43328 0.00066 -0.00009 0.00254 0.00244 1.43572 A4 2.36719 0.00022 -0.00005 0.00071 0.00066 2.36785 A5 2.36940 0.00025 0.00000 0.00114 0.00114 2.37054 A6 1.42276 -0.00049 0.00007 -0.00188 -0.00180 1.42095 A7 2.36736 0.00021 -0.00008 0.00062 0.00054 2.36791 A8 2.36944 0.00025 -0.00000 0.00113 0.00113 2.37057 A9 1.43326 0.00066 -0.00009 0.00252 0.00242 1.43568 A10 2.37004 0.00026 0.00001 0.00115 0.00115 2.37119 A11 1.43328 0.00066 -0.00009 0.00253 0.00243 1.43572 A12 2.36734 0.00021 -0.00008 0.00063 0.00055 2.36789 A13 1.42314 -0.00049 0.00008 -0.00187 -0.00179 1.42135 A14 1.42275 -0.00049 0.00007 -0.00188 -0.00180 1.42095 A15 1.42330 -0.00050 0.00006 -0.00194 -0.00187 1.42143 A16 1.86732 -0.00092 -0.00190 -0.00317 -0.00507 1.86225 A17 1.86726 -0.00092 -0.00190 -0.00316 -0.00506 1.86220 A18 1.86724 -0.00092 -0.00189 -0.00315 -0.00505 1.86219 A19 2.12848 0.00059 0.00194 0.00189 0.00384 2.13232 A20 2.03677 0.00005 -0.00154 0.00175 0.00021 2.03698 A21 2.11794 -0.00064 -0.00040 -0.00365 -0.00405 2.11389 A22 2.12848 0.00059 0.00194 0.00189 0.00384 2.13232 A23 2.03679 0.00005 -0.00154 0.00175 0.00020 2.03699 A24 2.11792 -0.00064 -0.00040 -0.00364 -0.00404 2.11388 A25 2.12850 0.00059 0.00194 0.00190 0.00385 2.13235 A26 2.03676 0.00005 -0.00154 0.00175 0.00021 2.03697 A27 2.11792 -0.00064 -0.00040 -0.00365 -0.00406 2.11386 A28 2.12848 0.00059 0.00194 0.00189 0.00384 2.13232 A29 2.11791 -0.00064 -0.00040 -0.00364 -0.00404 2.11387 A30 2.03679 0.00005 -0.00154 0.00175 0.00020 2.03699 A31 1.86722 -0.00092 -0.00189 -0.00315 -0.00504 1.86218 A32 1.86730 -0.00092 -0.00190 -0.00316 -0.00506 1.86223 A33 2.12848 0.00059 0.00194 0.00189 0.00384 2.13232 A34 2.11793 -0.00064 -0.00040 -0.00365 -0.00405 2.11389 A35 2.03678 0.00005 -0.00154 0.00175 0.00021 2.03698 A36 2.12850 0.00059 0.00194 0.00190 0.00385 2.13235 A37 2.11792 -0.00064 -0.00040 -0.00365 -0.00406 2.11386 A38 2.03677 0.00005 -0.00154 0.00175 0.00021 2.03697 A39 1.86726 -0.00092 -0.00190 -0.00316 -0.00506 1.86220 D1 -2.41947 -0.00017 0.00008 -0.00042 -0.00034 -2.41981 D2 2.42195 0.00021 0.00002 0.00099 0.00102 2.42296 D3 -0.00022 -0.00000 0.00001 0.00001 0.00002 -0.00020 D4 1.20888 -0.00012 0.00005 -0.00033 -0.00027 1.20861 D5 -1.20754 0.00013 0.00000 0.00058 0.00058 -1.20696 D6 2.42140 0.00021 0.00002 0.00098 0.00100 2.42240 D7 -2.41949 -0.00016 0.00008 -0.00044 -0.00036 -2.41986 D8 1.20833 -0.00012 0.00005 -0.00033 -0.00028 1.20805 D9 -1.20818 0.00014 0.00002 0.00066 0.00067 -1.20750 D10 -0.00006 -0.00000 0.00000 -0.00002 -0.00002 -0.00007 D11 -2.41896 -0.00017 0.00004 -0.00058 -0.00054 -2.41950 D12 2.42183 0.00021 0.00000 0.00090 0.00090 2.42273 D13 -1.20745 0.00013 -0.00001 0.00050 0.00049 -1.20696 D14 0.00013 -0.00000 -0.00000 -0.00007 -0.00007 0.00006 D15 1.20941 -0.00012 0.00002 -0.00046 -0.00043 1.20898 D16 0.00033 -0.00000 0.00000 -0.00004 -0.00003 0.00030 D17 1.20959 -0.00012 0.00003 -0.00042 -0.00039 1.20920 D18 -1.20736 0.00013 -0.00000 0.00055 0.00055 -1.20680 D19 -2.41879 -0.00017 0.00005 -0.00055 -0.00049 -2.41928 D20 2.42199 0.00021 0.00001 0.00094 0.00095 2.42294 D21 1.20921 -0.00012 0.00005 -0.00033 -0.00027 1.20894 D22 -1.20732 0.00013 0.00001 0.00061 0.00062 -1.20670 D23 -0.00001 -0.00000 0.00002 0.00004 0.00006 0.00005 D24 2.42218 0.00021 0.00003 0.00102 0.00104 2.42323 D25 -2.41923 -0.00017 0.00009 -0.00040 -0.00031 -2.41954 D26 -1.20797 0.00014 0.00003 0.00069 0.00071 -1.20726 D27 0.00017 -0.00000 0.00001 0.00000 0.00001 0.00018 D28 1.20858 -0.00012 0.00005 -0.00032 -0.00026 1.20832 D29 -2.41930 -0.00016 0.00009 -0.00041 -0.00033 -2.41962 D30 2.42167 0.00021 0.00002 0.00100 0.00102 2.42269 D31 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 D32 -3.14150 -0.00000 -0.00001 -0.00007 -0.00009 -3.14159 D33 -0.00010 0.00001 -0.00002 0.00004 0.00002 -0.00009 D34 -3.14159 -0.00000 0.00002 -0.00007 -0.00005 3.14154 D35 -0.00029 0.00000 -0.00002 0.00010 0.00008 -0.00021 D36 3.14147 -0.00000 -0.00001 0.00002 0.00001 3.14148 D37 0.00030 -0.00001 0.00004 -0.00006 -0.00002 0.00028 D38 -3.14150 -0.00000 0.00003 -0.00000 0.00003 -3.14147 D39 -3.14135 -0.00000 0.00002 0.00004 0.00006 -3.14129 D40 0.00003 0.00000 0.00001 0.00010 0.00011 0.00015 D41 0.00032 -0.00001 0.00004 -0.00007 -0.00003 0.00029 D42 -3.14139 -0.00000 0.00002 0.00002 0.00004 -3.14135 D43 -3.14145 -0.00000 0.00003 0.00001 0.00004 -3.14141 D44 0.00002 0.00000 0.00002 0.00010 0.00012 0.00014 D45 0.00029 -0.00001 0.00004 -0.00004 -0.00000 0.00028 D46 -3.14147 -0.00000 -0.00001 0.00007 0.00006 -3.14141 D47 -3.14141 -0.00000 -0.00001 0.00008 0.00007 -3.14134 D48 0.00002 0.00001 -0.00005 0.00018 0.00013 0.00015 D49 -0.00046 0.00000 -0.00002 0.00007 0.00004 -0.00042 D50 3.14133 -0.00000 -0.00002 0.00001 -0.00001 3.14132 D51 -0.00016 0.00001 -0.00004 0.00000 -0.00003 -0.00020 D52 3.14155 -0.00000 -0.00002 -0.00008 -0.00010 3.14144 D53 -0.00030 0.00001 -0.00003 0.00002 -0.00001 -0.00031 D54 3.14144 -0.00000 0.00001 -0.00008 -0.00007 3.14137 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.009645 0.001800 NO RMS Displacement 0.003054 0.001200 NO Predicted change in Energy=-4.424859D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 31 17:46:16 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289984 26.029434 -4.496512 2 16 0 21.029224 26.943863 -6.615944 3 16 0 19.604275 24.203656 -5.935938 4 16 0 18.175203 26.940263 -5.253723 5 6 0 22.548546 27.664372 -6.335341 6 6 0 17.439055 27.662760 -3.896435 7 6 0 19.994725 22.760701 -5.116444 8 6 0 23.140864 27.662926 -5.096446 9 16 0 22.404820 26.940163 -3.739244 10 16 0 19.550863 26.943949 -2.377054 11 6 0 18.031398 27.664194 -2.657552 12 6 0 20.585424 22.760680 -3.876775 13 16 0 20.975583 24.203607 -3.057094 14 1 0 19.752841 21.829113 -5.624095 15 1 0 20.827440 21.829074 -3.369220 16 1 0 17.545821 28.130418 -1.802614 17 1 0 16.468397 28.127924 -4.056177 18 1 0 24.111456 28.128209 -4.936653 19 1 0 23.034079 28.130718 -7.190238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.423768 0.000000 3 S 2.423966 3.162535 0.000000 4 S 2.423897 3.162451 3.161753 0.000000 5 C 3.339973 1.704760 4.561229 4.562933 0.000000 6 C 3.340007 4.560906 4.562144 1.704743 5.661728 7 C 3.340076 4.562624 1.704740 4.560509 5.661599 8 C 3.340020 2.699064 5.017844 5.020434 1.373209 9 S 2.423925 3.188680 4.489654 4.492583 2.699047 10 S 2.423787 4.489293 4.491962 3.188680 5.017285 11 C 3.339974 5.017440 5.019670 2.699048 5.825011 12 C 3.340076 5.019863 2.699071 5.017376 5.826198 13 S 2.423967 4.491915 3.188767 4.489610 5.019762 14 H 4.382084 5.364102 2.399535 5.361900 6.509384 15 H 4.382084 6.061601 3.704431 6.058874 6.768366 16 H 4.381969 6.058891 6.061441 3.704423 6.766836 17 H 4.382019 5.362421 5.363498 2.399551 6.509814 18 H 4.382035 3.704436 6.059322 6.062248 2.148060 19 H 4.381964 2.399558 5.362709 5.364321 1.088150 6 7 8 9 10 6 C 0.000000 7 C 5.661276 0.000000 8 C 5.826719 5.824981 0.000000 9 S 5.020526 5.017285 1.704742 0.000000 10 S 2.699063 5.020044 4.560716 3.162380 0.000000 11 C 1.373209 5.826238 5.661700 4.563014 1.704760 12 C 5.824981 1.373209 5.661262 4.560395 4.562808 13 S 5.017695 2.699071 4.562268 3.161770 3.162556 14 H 6.509213 1.088152 6.766867 6.058754 6.061817 15 H 6.766904 2.148054 6.509152 5.361742 5.364325 16 H 2.148067 6.768491 6.509407 5.364431 2.399559 17 H 1.088151 6.508935 6.769062 6.062371 3.704436 18 H 6.769021 6.766827 1.088151 2.399552 5.362186 19 H 6.509410 6.509637 2.148068 3.704423 6.058709 11 12 13 14 15 11 C 0.000000 12 C 5.661625 0.000000 13 S 4.561088 1.704740 0.000000 14 H 6.768450 2.148054 3.704432 0.000000 15 H 6.509451 1.088151 2.399536 2.497844 0.000000 16 H 1.088150 6.509640 5.362540 7.692926 7.275315 17 H 2.148062 6.766786 6.059139 7.274680 7.690817 18 H 6.509740 6.508964 5.363669 7.690820 7.274662 19 H 6.766808 6.768475 6.061558 7.275270 7.692863 16 17 18 19 16 H 0.000000 17 H 2.497878 0.000000 18 H 7.275285 7.693608 0.000000 19 H 7.690739 7.275337 2.497878 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.3921825 0.3921441 0.3335000 Leave Link 202 at Tue Oct 31 17:46:16 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1960.9641563122 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Oct 31 17:46:17 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 7.12D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Tue Oct 31 17:46:17 2017, MaxMem= 16106127360 cpu: 9.0 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 31 17:46:17 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= -0.000167 0.000194 -0.000103 Rot= 1.000000 0.000000 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.1841 S= 1.0602 Leave Link 401 at Tue Oct 31 17:46:18 2017, MaxMem= 16106127360 cpu: 8.0 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.91259739893 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.91259739893 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.403 Goal= None Shift= 0.000 GapD= 0.341 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.12D-04 MaxDP=4.94D-02 OVMax= 2.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.05D-04 CP: 9.98D-01 E= -3665.91262091709 Delta-E= -0.000023518154 Rises=F Damp=F DIIS: error= 9.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.91262091709 IErMin= 2 ErrMin= 9.40D-04 ErrMax= 9.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.40D-03 Coeff-Com: 0.331D+00 0.669D+00 Coeff-En: 0.127D+00 0.873D+00 Coeff: 0.329D+00 0.671D+00 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=2.77D-02 DE=-2.35D-05 OVMax= 9.16D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-04 CP: 9.98D-01 1.12D+00 E= -3665.91205988195 Delta-E= 0.000561035143 Rises=F Damp=F DIIS: error= 4.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.91262091709 IErMin= 2 ErrMin= 9.40D-04 ErrMax= 4.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-03 BMatP= 1.52D-04 IDIUse=3 WtCom= 1.30D-01 WtEn= 8.70D-01 Coeff-Com: 0.195D-01 0.817D+00 0.163D+00 Coeff-En: 0.000D+00 0.861D+00 0.139D+00 Coeff: 0.253D-02 0.855D+00 0.142D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.06D-05 MaxDP=1.43D-02 DE= 5.61D-04 OVMax= 4.04D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 9.98D-01 1.05D+00 5.24D-01 E= -3665.91258762834 Delta-E= -0.000527746398 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.91262091709 IErMin= 2 ErrMin= 9.40D-04 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 1.52D-04 IDIUse=3 WtCom= 2.08D-01 WtEn= 7.92D-01 Coeff-Com: -0.897D-02 0.492D+00-0.943D-01 0.611D+00 Coeff-En: 0.000D+00 0.604D+00 0.000D+00 0.396D+00 Coeff: -0.187D-02 0.580D+00-0.196D-01 0.441D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=5.19D-03 DE=-5.28D-04 OVMax= 2.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.44D-06 CP: 9.98D-01 1.06D+00 2.74D-01 7.98D-01 E= -3665.91265380206 Delta-E= -0.000066173719 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.91265380206 IErMin= 5 ErrMin= 7.73D-05 ErrMax= 7.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.178D+00-0.871D-02 0.109D+00 0.726D+00 Coeff: -0.508D-02 0.178D+00-0.871D-02 0.109D+00 0.726D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=1.09D-03 DE=-6.62D-05 OVMax= 4.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 9.98D-01 1.08D+00 2.61D-01 7.60D-01 1.26D+00 E= -3665.91265425911 Delta-E= -0.000000457046 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.91265425911 IErMin= 6 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.184D+00 0.365D-01-0.277D+00 0.499D+00 0.924D+00 Coeff: 0.228D-02-0.184D+00 0.365D-01-0.277D+00 0.499D+00 0.924D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.68D-06 MaxDP=3.08D-04 DE=-4.57D-07 OVMax= 5.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 9.98D-01 1.09D+00 2.72D-01 8.44D-01 1.95D+00 CP: 1.12D+00 E= -3665.91265453743 Delta-E= -0.000000278325 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.91265453743 IErMin= 7 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 4.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.715D-01 0.305D-02-0.737D-01-0.141D-01 0.118D+00 Coeff-Com: 0.104D+01 Coeff: 0.153D-02-0.715D-01 0.305D-02-0.737D-01-0.141D-01 0.118D+00 Coeff: 0.104D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=1.59D-04 DE=-2.78D-07 OVMax= 2.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.54D-07 CP: 9.98D-01 1.09D+00 2.73D-01 8.77D-01 2.20D+00 CP: 1.38D+00 1.40D+00 E= -3665.91265458417 Delta-E= -0.000000046737 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.91265458417 IErMin= 8 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-05 0.209D-01-0.118D-01 0.449D-01-0.111D+00-0.167D+00 Coeff-Com: 0.353D+00 0.871D+00 Coeff: 0.588D-05 0.209D-01-0.118D-01 0.449D-01-0.111D+00-0.167D+00 Coeff: 0.353D+00 0.871D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=1.37D-04 DE=-4.67D-08 OVMax= 6.81D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 9.98D-01 1.09D+00 2.71D-01 8.88D-01 2.28D+00 CP: 1.43D+00 1.64D+00 1.05D+00 E= -3665.91265459503 Delta-E= -0.000000010863 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.91265459503 IErMin= 9 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-10 BMatP= 4.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.433D-02-0.339D-03 0.463D-02-0.152D-02-0.240D-02 Coeff-Com: -0.721D-01-0.352D-01 0.110D+01 Coeff: -0.105D-03 0.433D-02-0.339D-03 0.463D-02-0.152D-02-0.240D-02 Coeff: -0.721D-01-0.352D-01 0.110D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=2.67D-05 DE=-1.09D-08 OVMax= 1.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.12D-08 CP: 9.98D-01 1.09D+00 2.70D-01 8.88D-01 2.29D+00 CP: 1.44D+00 1.70D+00 1.15D+00 1.37D+00 E= -3665.91265459557 Delta-E= -0.000000000537 Rises=F Damp=F DIIS: error= 8.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3665.91265459557 IErMin=10 ErrMin= 8.33D-07 ErrMax= 8.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-11 BMatP= 4.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04-0.297D-02 0.177D-02-0.624D-02 0.187D-01 0.335D-01 Coeff-Com: -0.786D-01-0.174D+00 0.184D+00 0.102D+01 Coeff: -0.228D-04-0.297D-02 0.177D-02-0.624D-02 0.187D-01 0.335D-01 Coeff: -0.786D-01-0.174D+00 0.184D+00 0.102D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.36D-05 DE=-5.37D-10 OVMax= 1.20D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 9.98D-01 1.09D+00 2.70D-01 8.87D-01 2.29D+00 CP: 1.45D+00 1.71D+00 1.20D+00 1.70D+00 1.23D+00 E= -3665.91265459566 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3665.91265459566 IErMin=11 ErrMin= 4.99D-07 ErrMax= 4.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-11 BMatP= 8.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.364D-02 0.130D-02-0.576D-02 0.142D-01 0.271D-01 Coeff-Com: -0.378D-01-0.124D+00-0.202D+00 0.756D+00 0.574D+00 Coeff: 0.155D-04-0.364D-02 0.130D-02-0.576D-02 0.142D-01 0.271D-01 Coeff: -0.378D-01-0.124D+00-0.202D+00 0.756D+00 0.574D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=6.77D-08 MaxDP=5.98D-06 DE=-9.28D-11 OVMax= 5.72D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 9.98D-01 1.09D+00 2.70D-01 8.87D-01 2.29D+00 CP: 1.45D+00 1.71D+00 1.22D+00 1.83D+00 1.66D+00 CP: 6.31D-01 E= -3665.91265459573 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.91265459573 IErMin=12 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 8.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-04-0.162D-02 0.318D-03-0.195D-02 0.425D-02 0.944D-02 Coeff-Com: -0.529D-02-0.382D-01-0.165D+00 0.222D+00 0.371D+00 0.605D+00 Coeff: 0.154D-04-0.162D-02 0.318D-03-0.195D-02 0.425D-02 0.944D-02 Coeff: -0.529D-02-0.382D-01-0.165D+00 0.222D+00 0.371D+00 0.605D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=1.48D-06 DE=-7.19D-11 OVMax= 2.28D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 9.98D-01 1.09D+00 2.70D-01 8.88D-01 2.29D+00 CP: 1.45D+00 1.71D+00 1.22D+00 1.87D+00 1.79D+00 CP: 8.16D-01 6.53D-01 E= -3665.91265459577 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3665.91265459577 IErMin=13 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-05-0.723D-04-0.202D-03 0.439D-03-0.154D-02-0.168D-02 Coeff-Com: 0.913D-02 0.113D-01-0.642D-01-0.859D-01 0.109D+00 0.521D+00 Coeff-Com: 0.502D+00 Coeff: 0.733D-05-0.723D-04-0.202D-03 0.439D-03-0.154D-02-0.168D-02 Coeff: 0.913D-02 0.113D-01-0.642D-01-0.859D-01 0.109D+00 0.521D+00 Coeff: 0.502D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=6.50D-07 DE=-3.73D-11 OVMax= 1.40D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.07D-09 CP: 9.98D-01 1.09D+00 2.70D-01 8.88D-01 2.29D+00 CP: 1.45D+00 1.71D+00 1.23D+00 1.89D+00 1.84D+00 CP: 8.97D-01 9.80D-01 5.21D-01 E= -3665.91265459581 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 7.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3665.91265459581 IErMin=14 ErrMin= 7.44D-08 ErrMax= 7.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 9.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-06 0.281D-03-0.148D-03 0.574D-03-0.160D-02-0.273D-02 Coeff-Com: 0.613D-02 0.132D-01-0.426D-02-0.886D-01-0.988D-02 0.167D+00 Coeff-Com: 0.262D+00 0.658D+00 Coeff: 0.887D-06 0.281D-03-0.148D-03 0.574D-03-0.160D-02-0.273D-02 Coeff: 0.613D-02 0.132D-01-0.426D-02-0.886D-01-0.988D-02 0.167D+00 Coeff: 0.262D+00 0.658D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=3.19D-07 DE=-3.91D-11 OVMax= 3.60D-07 SCF Done: E(UB3LYP) = -3665.91265460 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.2045 S= 1.0667 = 0.000000000000E+00 KE= 3.658336582995D+03 PE=-1.261988700096D+04 EE= 3.334673607060D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.2045, after 7.1406 Leave Link 502 at Tue Oct 31 17:48:23 2017, MaxMem= 16106127360 cpu: 1999.3 elap: 125.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Tue Oct 31 17:48:23 2017, MaxMem= 16106127360 cpu: 7.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 31 17:48:23 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Oct 31 17:48:51 2017, MaxMem= 16106127360 cpu: 443.8 elap: 27.8 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 7.14399267D-06-1.18245206D-04-5.88407517D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000002107 0.000014830 0.000002502 2 16 -0.000004370 0.000055314 -0.000066218 3 16 0.000012640 -0.000053846 -0.000072059 4 16 -0.000077972 -0.000006594 -0.000024010 5 6 -0.000482891 -0.000210729 -0.000195537 6 6 0.000154961 -0.000200993 -0.000500367 7 6 -0.000172241 0.000410256 -0.000345428 8 6 -0.000155147 -0.000199833 0.000500269 9 16 0.000077887 -0.000009277 0.000022222 10 16 0.000004057 0.000055910 0.000064617 11 6 0.000482385 -0.000211027 0.000195908 12 6 0.000172915 0.000410106 0.000345079 13 16 -0.000014374 -0.000053597 0.000072768 14 1 0.000062871 -0.000146690 0.000135551 15 1 -0.000062766 -0.000146675 -0.000135545 16 1 -0.000179468 0.000072389 -0.000079907 17 1 -0.000049663 0.000073906 0.000188813 18 1 0.000049577 0.000074010 -0.000188654 19 1 0.000179491 0.000072540 0.000079997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500367 RMS 0.000196568 Leave Link 716 at Tue Oct 31 17:48:51 2017, MaxMem= 16106127360 cpu: 0.8 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287982 RMS 0.000143539 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14354D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.70D-05 DEPred=-4.42D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 8.4853D-01 8.6237D-02 Trust test= 1.29D+00 RLast= 2.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01761 0.01761 0.01761 0.02048 0.02048 Eigenvalues --- 0.02048 0.02083 0.02083 0.02083 0.02223 Eigenvalues --- 0.02223 0.02223 0.05671 0.06577 0.06642 Eigenvalues --- 0.06659 0.08271 0.09611 0.09612 0.10975 Eigenvalues --- 0.10975 0.10976 0.13934 0.13936 0.14857 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16699 0.16700 0.21305 0.22330 0.22330 Eigenvalues --- 0.22330 0.34822 0.35070 0.35073 0.35074 Eigenvalues --- 0.35075 0.35075 0.35075 0.35075 0.35114 Eigenvalues --- 0.35309 0.35313 0.35314 0.47017 0.47020 Eigenvalues --- 0.48284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.39752425D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -5.70D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9441279307D-03 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 2.06D-04 Info= 0 Equed=N FErr= 1.58D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 1.26489 -0.26489 Iteration 1 RMS(Cart)= 0.00162635 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 ITry= 1 IFail=0 DXMaxC= 4.54D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58026 -0.00009 0.00222 -0.00152 0.00070 4.58095 R2 4.58063 -0.00008 0.00223 -0.00150 0.00073 4.58136 R3 4.58050 -0.00009 0.00220 -0.00155 0.00064 4.58114 R4 4.58055 -0.00009 0.00219 -0.00157 0.00062 4.58118 R5 4.58029 -0.00009 0.00221 -0.00153 0.00068 4.58098 R6 4.58063 -0.00009 0.00222 -0.00150 0.00072 4.58136 R7 3.22153 -0.00025 -0.00041 -0.00048 -0.00089 3.22064 R8 3.22149 -0.00025 -0.00041 -0.00048 -0.00090 3.22060 R9 3.22150 -0.00025 -0.00041 -0.00048 -0.00089 3.22061 R10 2.59499 0.00018 0.00001 0.00040 0.00040 2.59539 R11 2.05630 0.00005 0.00010 0.00010 0.00020 2.05650 R12 2.59499 0.00018 0.00001 0.00040 0.00040 2.59539 R13 2.05631 0.00005 0.00010 0.00010 0.00020 2.05651 R14 2.59499 0.00019 0.00001 0.00040 0.00040 2.59539 R15 2.05631 0.00005 0.00010 0.00010 0.00020 2.05651 R16 3.22149 -0.00025 -0.00041 -0.00048 -0.00089 3.22061 R17 2.05631 0.00005 0.00010 0.00010 0.00020 2.05651 R18 3.22153 -0.00025 -0.00041 -0.00048 -0.00089 3.22064 R19 2.05630 0.00005 0.00010 0.00010 0.00020 2.05650 R20 3.22149 -0.00025 -0.00041 -0.00048 -0.00090 3.22060 R21 2.05631 0.00005 0.00010 0.00010 0.00020 2.05651 A1 1.42142 -0.00020 -0.00050 -0.00063 -0.00112 1.42030 A2 1.42140 -0.00019 -0.00048 -0.00059 -0.00107 1.42033 A3 1.43572 0.00026 0.00065 0.00080 0.00144 1.43716 A4 2.36785 0.00007 0.00018 0.00001 0.00019 2.36804 A5 2.37054 0.00011 0.00030 0.00060 0.00090 2.37144 A6 1.42095 -0.00019 -0.00048 -0.00058 -0.00106 1.41990 A7 2.36791 0.00007 0.00014 -0.00006 0.00009 2.36799 A8 2.37057 0.00011 0.00030 0.00059 0.00089 2.37147 A9 1.43568 0.00026 0.00064 0.00079 0.00142 1.43710 A10 2.37119 0.00012 0.00030 0.00059 0.00090 2.37208 A11 1.43572 0.00026 0.00064 0.00080 0.00144 1.43716 A12 2.36789 0.00007 0.00014 -0.00005 0.00009 2.36798 A13 1.42135 -0.00019 -0.00047 -0.00058 -0.00105 1.42030 A14 1.42095 -0.00019 -0.00048 -0.00058 -0.00105 1.41990 A15 1.42143 -0.00020 -0.00050 -0.00063 -0.00112 1.42031 A16 1.86225 -0.00029 -0.00134 -0.00056 -0.00190 1.86034 A17 1.86220 -0.00029 -0.00134 -0.00055 -0.00189 1.86031 A18 1.86219 -0.00028 -0.00134 -0.00055 -0.00189 1.86030 A19 2.13232 0.00016 0.00102 0.00015 0.00117 2.13349 A20 2.03698 0.00013 0.00005 0.00114 0.00119 2.03817 A21 2.11389 -0.00029 -0.00107 -0.00129 -0.00236 2.11152 A22 2.13232 0.00016 0.00102 0.00015 0.00117 2.13349 A23 2.03699 0.00013 0.00005 0.00114 0.00119 2.03818 A24 2.11388 -0.00029 -0.00107 -0.00129 -0.00236 2.11152 A25 2.13235 0.00016 0.00102 0.00016 0.00118 2.13353 A26 2.03697 0.00013 0.00006 0.00114 0.00119 2.03816 A27 2.11386 -0.00029 -0.00107 -0.00129 -0.00237 2.11150 A28 2.13232 0.00016 0.00102 0.00015 0.00117 2.13349 A29 2.11387 -0.00029 -0.00107 -0.00129 -0.00236 2.11152 A30 2.03699 0.00013 0.00005 0.00113 0.00119 2.03818 A31 1.86218 -0.00028 -0.00134 -0.00055 -0.00188 1.86030 A32 1.86223 -0.00029 -0.00134 -0.00056 -0.00190 1.86034 A33 2.13232 0.00016 0.00102 0.00015 0.00117 2.13349 A34 2.11389 -0.00029 -0.00107 -0.00129 -0.00236 2.11152 A35 2.03698 0.00013 0.00005 0.00114 0.00119 2.03817 A36 2.13235 0.00016 0.00102 0.00016 0.00118 2.13353 A37 2.11386 -0.00029 -0.00107 -0.00129 -0.00237 2.11149 A38 2.03697 0.00013 0.00005 0.00114 0.00119 2.03816 A39 1.86220 -0.00029 -0.00134 -0.00055 -0.00189 1.86031 D1 -2.41981 -0.00005 -0.00009 0.00016 0.00007 -2.41973 D2 2.42296 0.00010 0.00027 0.00059 0.00086 2.42382 D3 -0.00020 -0.00000 0.00001 0.00003 0.00004 -0.00016 D4 1.20861 -0.00004 -0.00007 0.00006 -0.00001 1.20860 D5 -1.20696 0.00006 0.00015 0.00032 0.00047 -1.20648 D6 2.42240 0.00010 0.00026 0.00059 0.00085 2.42325 D7 -2.41986 -0.00005 -0.00010 0.00014 0.00005 -2.41981 D8 1.20805 -0.00004 -0.00007 0.00005 -0.00002 1.20803 D9 -1.20750 0.00006 0.00018 0.00038 0.00055 -1.20695 D10 -0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00007 D11 -2.41950 -0.00005 -0.00014 0.00003 -0.00011 -2.41960 D12 2.42273 0.00010 0.00024 0.00052 0.00075 2.42349 D13 -1.20696 0.00006 0.00013 0.00025 0.00038 -1.20658 D14 0.00006 -0.00000 -0.00002 -0.00004 -0.00005 0.00001 D15 1.20898 -0.00004 -0.00011 -0.00005 -0.00016 1.20881 D16 0.00030 -0.00000 -0.00001 -0.00000 -0.00001 0.00029 D17 1.20920 -0.00004 -0.00010 -0.00001 -0.00012 1.20908 D18 -1.20680 0.00006 0.00015 0.00030 0.00045 -1.20636 D19 -2.41928 -0.00005 -0.00013 0.00007 -0.00006 -2.41934 D20 2.42294 0.00010 0.00025 0.00055 0.00080 2.42374 D21 1.20894 -0.00004 -0.00007 0.00007 -0.00000 1.20894 D22 -1.20670 0.00006 0.00017 0.00035 0.00051 -1.20619 D23 0.00005 -0.00000 0.00002 0.00007 0.00008 0.00013 D24 2.42323 0.00010 0.00028 0.00062 0.00089 2.42412 D25 -2.41954 -0.00005 -0.00008 0.00019 0.00011 -2.41943 D26 -1.20726 0.00006 0.00019 0.00041 0.00060 -1.20666 D27 0.00018 -0.00000 0.00000 0.00003 0.00004 0.00022 D28 1.20832 -0.00004 -0.00007 0.00008 0.00001 1.20833 D29 -2.41962 -0.00005 -0.00009 0.00018 0.00009 -2.41953 D30 2.42269 0.00010 0.00027 0.00061 0.00088 2.42356 D31 0.00002 0.00001 -0.00000 -0.00007 -0.00007 -0.00005 D32 -3.14159 0.00000 -0.00002 -0.00002 -0.00004 3.14156 D33 -0.00009 0.00001 0.00000 -0.00006 -0.00005 -0.00014 D34 3.14154 -0.00000 -0.00001 -0.00002 -0.00003 3.14151 D35 -0.00021 0.00000 0.00002 -0.00001 0.00001 -0.00020 D36 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D37 0.00028 -0.00001 -0.00001 0.00008 0.00007 0.00035 D38 -3.14147 -0.00000 0.00001 0.00005 0.00006 -3.14141 D39 -3.14129 -0.00000 0.00002 0.00002 0.00004 -3.14126 D40 0.00015 0.00000 0.00003 -0.00000 0.00003 0.00017 D41 0.00029 -0.00001 -0.00001 0.00008 0.00007 0.00036 D42 -3.14135 -0.00000 0.00001 0.00002 0.00003 -3.14132 D43 -3.14141 -0.00000 0.00001 0.00006 0.00007 -3.14134 D44 0.00014 0.00000 0.00003 -0.00000 0.00003 0.00016 D45 0.00028 -0.00001 -0.00000 0.00010 0.00010 0.00038 D46 -3.14141 -0.00000 0.00002 0.00005 0.00007 -3.14134 D47 -3.14134 -0.00000 0.00002 0.00006 0.00008 -3.14126 D48 0.00015 0.00000 0.00004 0.00002 0.00005 0.00020 D49 -0.00042 0.00000 0.00001 -0.00004 -0.00003 -0.00044 D50 3.14132 -0.00000 -0.00000 -0.00001 -0.00002 3.14131 D51 -0.00020 0.00000 -0.00001 -0.00010 -0.00011 -0.00030 D52 3.14144 0.00000 -0.00003 -0.00004 -0.00007 3.14137 D53 -0.00031 0.00001 -0.00000 -0.00008 -0.00009 -0.00040 D54 3.14137 -0.00000 -0.00002 -0.00004 -0.00006 3.14131 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.004537 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-6.987940D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 31 17:48:52 2017, MaxMem= 16106127360 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289991 26.029516 -4.496507 2 16 0 21.027671 26.943864 -6.616939 3 16 0 19.604111 24.204586 -5.937576 4 16 0 18.175027 26.939484 -5.255330 5 6 0 22.546639 27.663311 -6.334572 6 6 0 17.440709 27.661385 -3.897324 7 6 0 19.994872 22.763102 -5.116630 8 6 0 23.139213 27.661550 -5.095563 9 16 0 22.405025 26.939340 -3.737653 10 16 0 19.552425 26.943968 -2.376066 11 6 0 18.033300 27.663125 -2.658325 12 6 0 20.585273 22.763080 -3.876583 13 16 0 20.975720 24.204534 -3.055435 14 1 0 19.754056 21.830095 -5.622406 15 1 0 20.826230 21.830054 -3.370909 16 1 0 17.545717 28.130113 -1.804812 17 1 0 16.469784 28.127089 -4.054562 18 1 0 24.110066 28.127386 -4.938272 19 1 0 23.034166 28.130443 -7.188037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.424136 0.000000 3 S 2.424351 3.160966 0.000000 4 S 2.424237 3.160946 3.160286 0.000000 5 C 3.337699 1.704288 4.558383 4.560667 0.000000 6 C 3.337727 4.558227 4.559867 1.704272 5.657800 7 C 3.337830 4.560304 1.704266 4.557767 5.657468 8 C 3.337734 2.699678 5.015629 5.018969 1.373422 9 S 2.424254 3.191772 4.490397 4.494021 2.699662 10 S 2.424148 4.490139 4.493466 3.191772 5.015231 11 C 3.337700 5.015398 5.018209 2.699663 5.821084 12 C 3.337829 5.018389 2.699687 5.015235 5.822451 13 S 2.424350 4.493433 3.191872 4.490364 5.018333 14 H 4.380640 5.363005 2.400004 5.360404 6.506313 15 H 4.380639 6.060391 3.704019 6.056913 6.765352 16 H 4.380498 6.057042 6.060238 3.704012 6.763568 17 H 4.380538 5.360983 5.362441 2.400021 6.507051 18 H 4.380547 3.704026 6.057277 6.061050 2.146934 19 H 4.380495 2.400030 5.361090 5.363299 1.088255 6 7 8 9 10 6 C 0.000000 7 C 5.657175 0.000000 8 C 5.823119 5.820834 0.000000 9 S 5.019091 5.015115 1.704271 0.000000 10 S 2.699678 5.018575 4.558029 3.160896 0.000000 11 C 1.373422 5.822478 5.657780 4.560788 1.704288 12 C 5.820834 1.373423 5.657166 4.557625 4.560499 13 S 5.015465 2.699688 4.560020 3.160301 3.160982 14 H 6.506260 1.088257 6.763336 6.056757 6.060616 15 H 6.763378 2.146923 6.506202 5.360214 5.363246 16 H 2.146937 6.765449 6.506596 5.363458 2.400031 17 H 1.088256 6.505889 6.766217 6.061210 3.704025 18 H 6.766170 6.763296 1.088256 2.400022 5.360734 19 H 6.506579 6.506642 2.146938 3.704011 6.056840 11 12 13 14 15 11 C 0.000000 12 C 5.657487 0.000000 13 S 4.558221 1.704266 0.000000 14 H 6.765428 2.146924 3.704020 0.000000 15 H 6.506377 1.088257 2.400005 2.493752 0.000000 16 H 1.088255 6.506626 5.360890 7.690319 7.273593 17 H 2.146934 6.763248 6.057074 7.273012 7.687565 18 H 6.506980 6.505930 5.362646 7.687570 7.273004 19 H 6.763531 6.765456 6.060394 7.273562 7.690276 16 17 18 19 16 H 0.000000 17 H 2.493796 0.000000 18 H 7.273875 7.691220 0.000000 19 H 7.687795 7.273912 2.493796 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.3921752 0.3921225 0.3338875 Leave Link 202 at Tue Oct 31 17:48:52 2017, MaxMem= 16106127360 cpu: 0.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1961.1198214123 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Oct 31 17:48:52 2017, MaxMem= 16106127360 cpu: 2.0 elap: 0.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 7.09D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Tue Oct 31 17:48:53 2017, MaxMem= 16106127360 cpu: 11.2 elap: 0.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 31 17:48:53 2017, MaxMem= 16106127360 cpu: 1.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= -0.000208 0.000214 -0.000095 Rot= 1.000000 0.000001 0.000002 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.2048 S= 1.0668 Leave Link 401 at Tue Oct 31 17:48:54 2017, MaxMem= 16106127360 cpu: 12.6 elap: 0.8 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.91265546597 DIIS: error= 3.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.91265546597 IErMin= 1 ErrMin= 3.97D-04 ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-05 BMatP= 4.29D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.403 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=8.68D-03 OVMax= 7.57D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.65D-05 CP: 1.00D+00 E= -3665.91266051968 Delta-E= -0.000005053704 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.91266051968 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 4.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.204D+00 0.796D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.204D+00 0.796D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=8.10D-03 DE=-5.05D-06 OVMax= 2.52D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.11D-05 CP: 1.00D+00 8.70D-01 E= -3665.91260766287 Delta-E= 0.000052856805 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.91266051968 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 1.06D-05 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: -0.669D-02 0.857D+00 0.150D+00 Coeff-En: 0.000D+00 0.894D+00 0.106D+00 Coeff: -0.142D-02 0.886D+00 0.115D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=4.67D-03 DE= 5.29D-05 OVMax= 1.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 9.25D-01 4.55D-01 E= -3665.91265689676 Delta-E= -0.000049233891 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3665.91266051968 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 Coeff-Com: -0.932D-02 0.506D+00-0.102D+00 0.606D+00 Coeff-En: 0.000D+00 0.650D+00 0.000D+00 0.350D+00 Coeff: -0.302D-02 0.603D+00-0.330D-01 0.433D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.69D-03 DE=-4.92D-05 OVMax= 5.10D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 9.97D-01 2.19D-01 8.45D-01 E= -3665.91266242959 Delta-E= -0.000005532827 Rises=F Damp=F DIIS: error= 4.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3665.91266242959 IErMin= 5 ErrMin= 4.93D-05 ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-02 0.171D+00-0.364D-01 0.133D+00 0.736D+00 Coeff: -0.428D-02 0.171D+00-0.364D-01 0.133D+00 0.736D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.88D-04 DE=-5.53D-06 OVMax= 8.93D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.02D+00 1.92D-01 7.61D-01 1.13D+00 E= -3665.91266250737 Delta-E= -0.000000077780 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3665.91266250737 IErMin= 6 ErrMin= 6.82D-06 ErrMax= 6.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-09 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.754D-01 0.401D-02-0.917D-01 0.389D+00 0.774D+00 Coeff: 0.552D-03-0.754D-01 0.401D-02-0.917D-01 0.389D+00 0.774D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=7.31D-07 MaxDP=6.26D-05 DE=-7.78D-08 OVMax= 9.42D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.08D-07 CP: 1.00D+00 1.02D+00 2.03D-01 8.44D-01 1.35D+00 CP: 1.07D+00 E= -3665.91266251359 Delta-E= -0.000000006221 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3665.91266251359 IErMin= 7 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 9.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-03-0.121D-01-0.968D-02 0.271D-01-0.182D+00-0.124D+00 Coeff-Com: 0.130D+01 Coeff: 0.654D-03-0.121D-01-0.968D-02 0.271D-01-0.182D+00-0.124D+00 Coeff: 0.130D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=3.43D-05 DE=-6.22D-09 OVMax= 5.94D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.02D+00 2.05D-01 8.72D-01 1.46D+00 CP: 1.32D+00 1.50D+00 E= -3665.91266251585 Delta-E= -0.000000002259 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3665.91266251585 IErMin= 8 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-10 BMatP= 5.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04 0.116D-01-0.666D-02 0.309D-01-0.111D+00-0.159D+00 Coeff-Com: 0.216D+00 0.102D+01 Coeff: 0.136D-04 0.116D-01-0.666D-02 0.309D-01-0.111D+00-0.159D+00 Coeff: 0.216D+00 0.102D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=6.38D-06 DE=-2.26D-09 OVMax= 2.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.50D-08 CP: 1.00D+00 1.02D+00 2.04D-01 8.86D-01 1.49D+00 CP: 1.41D+00 1.79D+00 1.24D+00 E= -3665.91266251630 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3665.91266251630 IErMin= 9 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 9.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-04 0.680D-02-0.271D-02 0.143D-01-0.470D-01-0.713D-01 Coeff-Com: 0.142D-01 0.526D+00 0.560D+00 Coeff: -0.398D-04 0.680D-02-0.271D-02 0.143D-01-0.470D-01-0.713D-01 Coeff: 0.142D-01 0.526D+00 0.560D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=1.56D-06 DE=-4.55D-10 OVMax= 4.94D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 1.02D+00 2.05D-01 8.86D-01 1.49D+00 CP: 1.43D+00 1.82D+00 1.35D+00 7.87D-01 E= -3665.91266251623 Delta-E= 0.000000000078 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3665.91266251630 IErMin=10 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 3.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-04 0.125D-02 0.305D-03 0.153D-03 0.165D-02-0.334D-03 Coeff-Com: -0.628D-01 0.543D-01 0.437D+00 0.568D+00 Coeff: -0.344D-04 0.125D-02 0.305D-03 0.153D-03 0.165D-02-0.334D-03 Coeff: -0.628D-01 0.543D-01 0.437D+00 0.568D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=9.53D-07 DE= 7.82D-11 OVMax= 2.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.02D+00 2.05D-01 8.86D-01 1.49D+00 CP: 1.43D+00 1.84D+00 1.42D+00 1.09D+00 8.06D-01 E= -3665.91266251630 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -3665.91266251630 IErMin=11 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04-0.153D-02 0.132D-02-0.564D-02 0.201D-01 0.256D-01 Coeff-Com: -0.550D-01-0.153D+00 0.137D+00 0.443D+00 0.589D+00 Coeff: -0.126D-04-0.153D-02 0.132D-02-0.564D-02 0.201D-01 0.256D-01 Coeff: -0.550D-01-0.153D+00 0.137D+00 0.443D+00 0.589D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=6.57D-07 DE=-7.28D-11 OVMax= 2.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.02D+00 2.05D-01 8.86D-01 1.49D+00 CP: 1.43D+00 1.84D+00 1.46D+00 1.25D+00 1.10D+00 CP: 7.98D-01 E= -3665.91266251631 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3665.91266251631 IErMin=12 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 7.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.973D-05-0.170D-02 0.749D-03-0.424D-02 0.141D-01 0.158D-01 Coeff-Com: -0.186D-02-0.128D+00-0.154D+00-0.331D-01 0.370D+00 0.922D+00 Coeff: 0.973D-05-0.170D-02 0.749D-03-0.424D-02 0.141D-01 0.158D-01 Coeff: -0.186D-02-0.128D+00-0.154D+00-0.331D-01 0.370D+00 0.922D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.13D-06 DE=-1.00D-11 OVMax= 2.35D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.77D-09 CP: 1.00D+00 1.02D+00 2.04D-01 8.86D-01 1.49D+00 CP: 1.43D+00 1.85D+00 1.49D+00 1.39D+00 1.36D+00 CP: 1.31D+00 1.19D+00 E= -3665.91266251623 Delta-E= 0.000000000079 Rises=F Damp=F DIIS: error= 5.28D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3665.91266251631 IErMin=13 ErrMin= 5.28D-08 ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-13 BMatP= 2.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-05-0.175D-03-0.747D-04 0.102D-03-0.105D-02-0.201D-02 Coeff-Com: 0.140D-01 0.213D-02-0.850D-01-0.126D+00-0.352D-01 0.291D+00 Coeff-Com: 0.942D+00 Coeff: 0.632D-05-0.175D-03-0.747D-04 0.102D-03-0.105D-02-0.201D-02 Coeff: 0.140D-01 0.213D-02-0.850D-01-0.126D+00-0.352D-01 0.291D+00 Coeff: 0.942D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=2.49D-07 DE= 7.91D-11 OVMax= 1.19D-06 SCF Done: E(UB3LYP) = -3665.91266252 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.2076 S= 1.0677 = 0.000000000000E+00 KE= 3.658339647163D+03 PE=-1.262020089146D+04 EE= 3.334828760368D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.2076, after 7.1507 Leave Link 502 at Tue Oct 31 17:51:06 2017, MaxMem= 16106127360 cpu: 2117.1 elap: 132.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Tue Oct 31 17:51:06 2017, MaxMem= 16106127360 cpu: 6.5 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 31 17:51:07 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Oct 31 17:51:29 2017, MaxMem= 16106127360 cpu: 356.8 elap: 22.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 4.11637724D-06-1.98383585D-04-3.46238299D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000001177 0.000008133 0.000001494 2 16 -0.000013280 0.000030043 0.000067434 3 16 0.000070558 0.000017255 0.000029359 4 16 0.000020782 -0.000049695 0.000055855 5 6 -0.000104250 -0.000036800 -0.000107021 6 6 -0.000011759 -0.000024549 -0.000151463 7 6 -0.000069172 0.000060470 -0.000125259 8 6 0.000011305 -0.000023236 0.000151584 9 16 -0.000020284 -0.000052351 -0.000057252 10 16 0.000013509 0.000031245 -0.000068621 11 6 0.000103776 -0.000037527 0.000107369 12 6 0.000070070 0.000060393 0.000124827 13 16 -0.000072498 0.000017431 -0.000028395 14 1 0.000016602 -0.000029229 0.000038164 15 1 -0.000016503 -0.000029207 -0.000038180 16 1 -0.000041574 0.000013043 -0.000026380 17 1 -0.000004191 0.000015718 0.000047960 18 1 0.000004149 0.000015732 -0.000047893 19 1 0.000041582 0.000013131 0.000026418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151584 RMS 0.000058487 Leave Link 716 at Tue Oct 31 17:51:29 2017, MaxMem= 16106127360 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065612 RMS 0.000029278 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29278D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.92D-06 DEPred=-6.99D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 8.4853D-01 3.0245D-02 Trust test= 1.13D+00 RLast= 1.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01761 0.01761 0.01761 0.02045 0.02049 Eigenvalues --- 0.02049 0.02082 0.02082 0.02083 0.02222 Eigenvalues --- 0.02222 0.02222 0.05670 0.06341 0.06641 Eigenvalues --- 0.06648 0.07971 0.09608 0.09609 0.10972 Eigenvalues --- 0.10973 0.10974 0.12641 0.13933 0.13935 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16691 0.16692 0.22305 0.22329 0.22329 Eigenvalues --- 0.22330 0.34504 0.35064 0.35067 0.35074 Eigenvalues --- 0.35075 0.35075 0.35075 0.35075 0.35097 Eigenvalues --- 0.35311 0.35316 0.35316 0.47014 0.47017 Eigenvalues --- 0.47832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-8.94043127D-07. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -7.92D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2987735663D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 3.72D-06 Info= 0 Equed=N FErr= 6.13D-15 BErr= 6.70D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.41644 -0.52961 0.11317 Iteration 1 RMS(Cart)= 0.00049872 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000030 ITry= 1 IFail=0 DXMaxC= 1.39D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58095 -0.00005 -0.00066 -0.00000 -0.00066 4.58030 R2 4.58136 -0.00005 -0.00065 0.00001 -0.00064 4.58072 R3 4.58114 -0.00005 -0.00067 -0.00002 -0.00069 4.58046 R4 4.58118 -0.00005 -0.00068 -0.00003 -0.00070 4.58048 R5 4.58098 -0.00005 -0.00066 -0.00001 -0.00067 4.58031 R6 4.58136 -0.00005 -0.00065 0.00001 -0.00064 4.58072 R7 3.22064 -0.00004 -0.00020 -0.00001 -0.00020 3.22044 R8 3.22060 -0.00005 -0.00020 -0.00001 -0.00021 3.22039 R9 3.22061 -0.00004 -0.00020 -0.00001 -0.00020 3.22040 R10 2.59539 0.00006 0.00016 -0.00000 0.00016 2.59555 R11 2.05650 0.00000 0.00004 -0.00002 0.00002 2.05652 R12 2.59539 0.00006 0.00016 -0.00000 0.00016 2.59555 R13 2.05651 0.00000 0.00004 -0.00002 0.00002 2.05652 R14 2.59539 0.00007 0.00017 0.00000 0.00017 2.59556 R15 2.05651 0.00000 0.00004 -0.00002 0.00002 2.05653 R16 3.22061 -0.00004 -0.00020 -0.00001 -0.00020 3.22040 R17 2.05651 0.00000 0.00004 -0.00002 0.00002 2.05652 R18 3.22064 -0.00004 -0.00020 -0.00001 -0.00020 3.22043 R19 2.05650 0.00000 0.00004 -0.00002 0.00002 2.05652 R20 3.22060 -0.00005 -0.00020 -0.00001 -0.00021 3.22039 R21 2.05651 0.00000 0.00004 -0.00002 0.00002 2.05653 A1 1.42030 -0.00002 -0.00025 0.00007 -0.00019 1.42012 A2 1.42033 -0.00002 -0.00024 0.00009 -0.00016 1.42018 A3 1.43716 0.00002 0.00032 -0.00011 0.00022 1.43737 A4 2.36804 -0.00002 0.00000 -0.00038 -0.00038 2.36766 A5 2.37144 0.00004 0.00025 0.00033 0.00057 2.37202 A6 1.41990 -0.00002 -0.00024 0.00010 -0.00014 1.41976 A7 2.36799 -0.00002 -0.00002 -0.00042 -0.00044 2.36755 A8 2.37147 0.00004 0.00024 0.00032 0.00057 2.37203 A9 1.43710 0.00002 0.00032 -0.00012 0.00020 1.43730 A10 2.37208 0.00004 0.00024 0.00032 0.00056 2.37264 A11 1.43716 0.00002 0.00032 -0.00011 0.00021 1.43737 A12 2.36798 -0.00002 -0.00002 -0.00041 -0.00044 2.36754 A13 1.42030 -0.00002 -0.00024 0.00009 -0.00014 1.42015 A14 1.41990 -0.00002 -0.00023 0.00010 -0.00014 1.41976 A15 1.42031 -0.00002 -0.00025 0.00007 -0.00019 1.42012 A16 1.86034 -0.00001 -0.00022 0.00012 -0.00009 1.86025 A17 1.86031 -0.00001 -0.00021 0.00013 -0.00009 1.86022 A18 1.86030 -0.00001 -0.00021 0.00013 -0.00009 1.86022 A19 2.13349 -0.00000 0.00005 -0.00007 -0.00002 2.13347 A20 2.03817 0.00005 0.00047 0.00003 0.00051 2.03868 A21 2.11152 -0.00005 -0.00053 0.00004 -0.00049 2.11104 A22 2.13349 -0.00000 0.00005 -0.00007 -0.00002 2.13347 A23 2.03818 0.00005 0.00047 0.00003 0.00051 2.03869 A24 2.11152 -0.00005 -0.00053 0.00004 -0.00049 2.11103 A25 2.13353 -0.00000 0.00005 -0.00007 -0.00002 2.13351 A26 2.03816 0.00005 0.00047 0.00003 0.00051 2.03867 A27 2.11150 -0.00005 -0.00053 0.00004 -0.00049 2.11100 A28 2.13349 -0.00000 0.00005 -0.00007 -0.00002 2.13347 A29 2.11152 -0.00005 -0.00053 0.00004 -0.00049 2.11103 A30 2.03818 0.00005 0.00047 0.00003 0.00051 2.03869 A31 1.86030 -0.00001 -0.00021 0.00013 -0.00008 1.86021 A32 1.86034 -0.00001 -0.00022 0.00013 -0.00009 1.86024 A33 2.13349 -0.00000 0.00005 -0.00007 -0.00002 2.13347 A34 2.11152 -0.00005 -0.00053 0.00004 -0.00049 2.11103 A35 2.03817 0.00005 0.00047 0.00003 0.00051 2.03868 A36 2.13353 -0.00000 0.00005 -0.00007 -0.00002 2.13351 A37 2.11149 -0.00005 -0.00053 0.00004 -0.00049 2.11100 A38 2.03816 0.00005 0.00047 0.00003 0.00051 2.03867 A39 1.86031 -0.00001 -0.00021 0.00013 -0.00009 1.86022 D1 -2.41973 0.00002 0.00007 0.00045 0.00052 -2.41922 D2 2.42382 0.00004 0.00024 0.00037 0.00061 2.42443 D3 -0.00016 -0.00000 0.00001 0.00002 0.00003 -0.00013 D4 1.20860 0.00001 0.00002 0.00023 0.00026 1.20885 D5 -1.20648 0.00002 0.00013 0.00017 0.00030 -1.20619 D6 2.42325 0.00004 0.00024 0.00037 0.00061 2.42386 D7 -2.41981 0.00002 0.00006 0.00043 0.00050 -2.41931 D8 1.20803 0.00001 0.00002 0.00023 0.00026 1.20829 D9 -1.20695 0.00002 0.00015 0.00020 0.00036 -1.20659 D10 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D11 -2.41960 0.00002 0.00002 0.00037 0.00039 -2.41922 D12 2.42349 0.00004 0.00021 0.00033 0.00054 2.42403 D13 -1.20658 0.00002 0.00010 0.00013 0.00023 -1.20635 D14 0.00001 -0.00000 -0.00002 -0.00003 -0.00004 -0.00003 D15 1.20881 0.00001 -0.00002 0.00017 0.00015 1.20896 D16 0.00029 -0.00000 -0.00000 0.00001 0.00001 0.00030 D17 1.20908 0.00001 -0.00001 0.00021 0.00020 1.20928 D18 -1.20636 0.00002 0.00012 0.00017 0.00030 -1.20606 D19 -2.41934 0.00002 0.00003 0.00041 0.00044 -2.41890 D20 2.42374 0.00004 0.00023 0.00037 0.00059 2.42434 D21 1.20894 0.00001 0.00003 0.00026 0.00029 1.20922 D22 -1.20619 0.00002 0.00014 0.00020 0.00034 -1.20584 D23 0.00013 -0.00000 0.00003 0.00005 0.00008 0.00020 D24 2.42412 0.00004 0.00025 0.00040 0.00065 2.42478 D25 -2.41943 0.00002 0.00008 0.00048 0.00056 -2.41887 D26 -1.20666 0.00002 0.00017 0.00024 0.00040 -1.20626 D27 0.00022 -0.00000 0.00001 0.00003 0.00004 0.00026 D28 1.20833 0.00001 0.00003 0.00027 0.00030 1.20863 D29 -2.41953 0.00003 0.00007 0.00047 0.00054 -2.41899 D30 2.42356 0.00004 0.00025 0.00040 0.00065 2.42421 D31 -0.00005 0.00001 -0.00003 -0.00005 -0.00008 -0.00013 D32 3.14156 -0.00000 -0.00001 -0.00005 -0.00006 3.14150 D33 -0.00014 0.00001 -0.00002 -0.00003 -0.00006 -0.00020 D34 3.14151 -0.00000 -0.00001 -0.00002 -0.00003 3.14147 D35 -0.00020 0.00001 -0.00000 -0.00001 -0.00001 -0.00021 D36 3.14149 0.00000 0.00000 -0.00001 -0.00000 3.14149 D37 0.00035 -0.00001 0.00003 0.00006 0.00010 0.00045 D38 -3.14141 -0.00000 0.00002 0.00005 0.00007 -3.14134 D39 -3.14126 -0.00000 0.00001 0.00007 0.00008 -3.14118 D40 0.00017 0.00000 -0.00000 0.00005 0.00005 0.00022 D41 0.00036 -0.00001 0.00003 0.00006 0.00009 0.00045 D42 -3.14132 -0.00000 0.00001 0.00006 0.00006 -3.14126 D43 -3.14134 -0.00000 0.00002 0.00006 0.00008 -3.14126 D44 0.00016 0.00000 -0.00000 0.00005 0.00005 0.00022 D45 0.00038 -0.00001 0.00004 0.00007 0.00011 0.00050 D46 -3.14134 -0.00000 0.00002 0.00005 0.00007 -3.14126 D47 -3.14126 -0.00000 0.00003 0.00006 0.00008 -3.14118 D48 0.00020 0.00000 0.00001 0.00004 0.00005 0.00025 D49 -0.00044 0.00001 -0.00002 -0.00004 -0.00006 -0.00050 D50 3.14131 -0.00000 -0.00001 -0.00002 -0.00003 3.14128 D51 -0.00030 0.00001 -0.00004 -0.00008 -0.00012 -0.00042 D52 3.14137 -0.00000 -0.00002 -0.00007 -0.00009 3.14129 D53 -0.00040 0.00001 -0.00003 -0.00006 -0.00010 -0.00050 D54 3.14131 -0.00000 -0.00002 -0.00005 -0.00006 3.14125 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-4.398206D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4241 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.4244 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.4242 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.4243 -DE/DX = -0.0001 ! ! R5 R(1,10) 2.4241 -DE/DX = -0.0001 ! ! R6 R(1,13) 2.4243 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.7043 -DE/DX = 0.0 ! ! R8 R(3,7) 1.7043 -DE/DX = 0.0 ! ! R9 R(4,6) 1.7043 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3734 -DE/DX = 0.0001 ! ! R11 R(5,19) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,11) 1.3734 -DE/DX = 0.0001 ! ! R13 R(6,17) 1.0883 -DE/DX = 0.0 ! ! R14 R(7,12) 1.3734 -DE/DX = 0.0001 ! ! R15 R(7,14) 1.0883 -DE/DX = 0.0 ! ! R16 R(8,9) 1.7043 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0883 -DE/DX = 0.0 ! ! R18 R(10,11) 1.7043 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.7043 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,3) 81.3774 -DE/DX = 0.0 ! ! A2 A(2,1,4) 81.3791 -DE/DX = 0.0 ! ! A3 A(2,1,9) 82.3431 -DE/DX = 0.0 ! ! A4 A(2,1,10) 135.6786 -DE/DX = 0.0 ! ! A5 A(2,1,13) 135.8737 -DE/DX = 0.0 ! ! A6 A(3,1,4) 81.3542 -DE/DX = 0.0 ! ! A7 A(3,1,9) 135.6761 -DE/DX = 0.0 ! ! A8 A(3,1,10) 135.875 -DE/DX = 0.0 ! ! A9 A(3,1,13) 82.3398 -DE/DX = 0.0 ! ! A10 A(4,1,9) 135.9104 -DE/DX = 0.0 ! ! A11 A(4,1,10) 82.3432 -DE/DX = 0.0 ! ! A12 A(4,1,13) 135.6751 -DE/DX = 0.0 ! ! A13 A(9,1,10) 81.3769 -DE/DX = 0.0 ! ! A14 A(9,1,13) 81.3543 -DE/DX = 0.0 ! ! A15 A(10,1,13) 81.3777 -DE/DX = 0.0 ! ! A16 A(1,2,5) 106.5898 -DE/DX = 0.0 ! ! A17 A(1,3,7) 106.5879 -DE/DX = 0.0 ! ! A18 A(1,4,6) 106.5875 -DE/DX = 0.0 ! ! A19 A(2,5,8) 122.2399 -DE/DX = 0.0 ! ! A20 A(2,5,19) 116.7786 -DE/DX = 0.0001 ! ! A21 A(8,5,19) 120.9815 -DE/DX = -0.0001 ! ! A22 A(4,6,11) 122.2399 -DE/DX = 0.0 ! ! A23 A(4,6,17) 116.7791 -DE/DX = 0.0001 ! ! A24 A(11,6,17) 120.981 -DE/DX = -0.0001 ! ! A25 A(3,7,12) 122.2422 -DE/DX = 0.0 ! ! A26 A(3,7,14) 116.7781 -DE/DX = 0.0001 ! ! A27 A(12,7,14) 120.9798 -DE/DX = -0.0001 ! ! A28 A(5,8,9) 122.2399 -DE/DX = 0.0 ! ! A29 A(5,8,18) 120.9809 -DE/DX = -0.0001 ! ! A30 A(9,8,18) 116.7791 -DE/DX = 0.0001 ! ! A31 A(1,9,8) 106.5872 -DE/DX = 0.0 ! ! A32 A(1,10,11) 106.5894 -DE/DX = 0.0 ! ! A33 A(6,11,10) 122.2399 -DE/DX = 0.0 ! ! A34 A(6,11,16) 120.9814 -DE/DX = -0.0001 ! ! A35 A(10,11,16) 116.7787 -DE/DX = 0.0001 ! ! A36 A(7,12,13) 122.2422 -DE/DX = 0.0 ! ! A37 A(7,12,15) 120.9797 -DE/DX = -0.0001 ! ! A38 A(13,12,15) 116.7781 -DE/DX = 0.0001 ! ! A39 A(1,13,12) 106.5879 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -138.6405 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 138.8749 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) -0.009 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) 69.2474 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -69.1264 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 138.8419 -DE/DX = 0.0 ! ! D7 D(4,1,3,7) -138.6448 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 69.2151 -DE/DX = 0.0 ! ! D9 D(10,1,3,7) -69.1531 -DE/DX = 0.0 ! ! D10 D(13,1,3,7) -0.0042 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -138.6331 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) 138.8555 -DE/DX = 0.0 ! ! D13 D(9,1,4,6) -69.1321 -DE/DX = 0.0 ! ! D14 D(10,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D15 D(13,1,4,6) 69.26 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 0.0166 -DE/DX = 0.0 ! ! D17 D(3,1,9,8) 69.275 -DE/DX = 0.0 ! ! D18 D(4,1,9,8) -69.1192 -DE/DX = 0.0 ! ! D19 D(10,1,9,8) -138.6179 -DE/DX = 0.0 ! ! D20 D(13,1,9,8) 138.8702 -DE/DX = 0.0 ! ! D21 D(2,1,10,11) 69.267 -DE/DX = 0.0 ! ! D22 D(3,1,10,11) -69.1094 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) 0.0073 -DE/DX = 0.0 ! ! D24 D(9,1,10,11) 138.8919 -DE/DX = 0.0 ! ! D25 D(13,1,10,11) -138.6231 -DE/DX = 0.0 ! ! D26 D(2,1,13,12) -69.1365 -DE/DX = 0.0 ! ! D27 D(3,1,13,12) 0.0126 -DE/DX = 0.0 ! ! D28 D(4,1,13,12) 69.2323 -DE/DX = 0.0 ! ! D29 D(9,1,13,12) -138.6289 -DE/DX = 0.0 ! ! D30 D(10,1,13,12) 138.86 -DE/DX = 0.0 ! ! D31 D(1,2,5,8) -0.0028 -DE/DX = 0.0 ! ! D32 D(1,2,5,19) 179.998 -DE/DX = 0.0 ! ! D33 D(1,3,7,12) -0.008 -DE/DX = 0.0 ! ! D34 D(1,3,7,14) 179.995 -DE/DX = 0.0 ! ! D35 D(1,4,6,11) -0.0114 -DE/DX = 0.0 ! ! D36 D(1,4,6,17) 179.9943 -DE/DX = 0.0 ! ! D37 D(2,5,8,9) 0.0201 -DE/DX = 0.0 ! ! D38 D(2,5,8,18) -179.9894 -DE/DX = 0.0 ! ! D39 D(19,5,8,9) -179.9807 -DE/DX = 0.0 ! ! D40 D(19,5,8,18) 0.0098 -DE/DX = 0.0 ! ! D41 D(4,6,11,10) 0.0205 -DE/DX = 0.0 ! ! D42 D(4,6,11,16) -179.9847 -DE/DX = 0.0 ! ! D43 D(17,6,11,10) -179.9854 -DE/DX = 0.0 ! ! D44 D(17,6,11,16) 0.0094 -DE/DX = 0.0 ! ! D45 D(3,7,12,13) 0.022 -DE/DX = 0.0 ! ! D46 D(3,7,12,15) -179.9853 -DE/DX = 0.0 ! ! D47 D(14,7,12,13) -179.9811 -DE/DX = 0.0 ! ! D48 D(14,7,12,15) 0.0116 -DE/DX = 0.0 ! ! D49 D(5,8,9,1) -0.0255 -DE/DX = 0.0 ! ! D50 D(18,8,9,1) 179.9837 -DE/DX = 0.0 ! ! D51 D(1,10,11,6) -0.0174 -DE/DX = 0.0 ! ! D52 D(1,10,11,16) 179.9875 -DE/DX = 0.0 ! ! D53 D(7,12,13,1) -0.023 -DE/DX = 0.0 ! ! D54 D(15,12,13,1) 179.9841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 2 0.078 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 31 17:51:29 2017, MaxMem= 16106127360 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289991 26.029516 -4.496507 2 16 0 21.027671 26.943864 -6.616939 3 16 0 19.604111 24.204586 -5.937576 4 16 0 18.175027 26.939484 -5.255330 5 6 0 22.546639 27.663311 -6.334572 6 6 0 17.440709 27.661385 -3.897324 7 6 0 19.994872 22.763102 -5.116630 8 6 0 23.139213 27.661550 -5.095563 9 16 0 22.405025 26.939340 -3.737653 10 16 0 19.552425 26.943968 -2.376066 11 6 0 18.033300 27.663125 -2.658325 12 6 0 20.585273 22.763080 -3.876583 13 16 0 20.975720 24.204534 -3.055435 14 1 0 19.754056 21.830095 -5.622406 15 1 0 20.826230 21.830054 -3.370909 16 1 0 17.545717 28.130113 -1.804812 17 1 0 16.469784 28.127089 -4.054562 18 1 0 24.110066 28.127386 -4.938272 19 1 0 23.034166 28.130443 -7.188037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.424136 0.000000 3 S 2.424351 3.160966 0.000000 4 S 2.424237 3.160946 3.160286 0.000000 5 C 3.337699 1.704288 4.558383 4.560667 0.000000 6 C 3.337727 4.558227 4.559867 1.704272 5.657800 7 C 3.337830 4.560304 1.704266 4.557767 5.657468 8 C 3.337734 2.699678 5.015629 5.018969 1.373422 9 S 2.424254 3.191772 4.490397 4.494021 2.699662 10 S 2.424148 4.490139 4.493466 3.191772 5.015231 11 C 3.337700 5.015398 5.018209 2.699663 5.821084 12 C 3.337829 5.018389 2.699687 5.015235 5.822451 13 S 2.424350 4.493433 3.191872 4.490364 5.018333 14 H 4.380640 5.363005 2.400004 5.360404 6.506313 15 H 4.380639 6.060391 3.704019 6.056913 6.765352 16 H 4.380498 6.057042 6.060238 3.704012 6.763568 17 H 4.380538 5.360983 5.362441 2.400021 6.507051 18 H 4.380547 3.704026 6.057277 6.061050 2.146934 19 H 4.380495 2.400030 5.361090 5.363299 1.088255 6 7 8 9 10 6 C 0.000000 7 C 5.657175 0.000000 8 C 5.823119 5.820834 0.000000 9 S 5.019091 5.015115 1.704271 0.000000 10 S 2.699678 5.018575 4.558029 3.160896 0.000000 11 C 1.373422 5.822478 5.657780 4.560788 1.704288 12 C 5.820834 1.373423 5.657166 4.557625 4.560499 13 S 5.015465 2.699688 4.560020 3.160301 3.160982 14 H 6.506260 1.088257 6.763336 6.056757 6.060616 15 H 6.763378 2.146923 6.506202 5.360214 5.363246 16 H 2.146937 6.765449 6.506596 5.363458 2.400031 17 H 1.088256 6.505889 6.766217 6.061210 3.704025 18 H 6.766170 6.763296 1.088256 2.400022 5.360734 19 H 6.506579 6.506642 2.146938 3.704011 6.056840 11 12 13 14 15 11 C 0.000000 12 C 5.657487 0.000000 13 S 4.558221 1.704266 0.000000 14 H 6.765428 2.146924 3.704020 0.000000 15 H 6.506377 1.088257 2.400005 2.493752 0.000000 16 H 1.088255 6.506626 5.360890 7.690319 7.273593 17 H 2.146934 6.763248 6.057074 7.273012 7.687565 18 H 6.506980 6.505930 5.362646 7.687570 7.273004 19 H 6.763531 6.765456 6.060394 7.273562 7.690276 16 17 18 19 16 H 0.000000 17 H 2.493796 0.000000 18 H 7.273875 7.691220 0.000000 19 H 7.687795 7.273912 2.493796 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.3921752 0.3921225 0.3338875 Leave Link 202 at Tue Oct 31 17:51:29 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -215.77144 -88.88033 -88.88033 -88.88032 -88.88031 Alpha occ. eigenvalues -- -88.88031 -88.88030 -24.72822 -21.03513 -21.02996 Alpha occ. eigenvalues -- -21.02996 -10.24074 -10.24074 -10.24072 -10.24017 Alpha occ. eigenvalues -- -10.24017 -10.24015 -7.95513 -7.95513 -7.95511 Alpha occ. eigenvalues -- -7.95508 -7.95508 -7.95506 -5.91762 -5.91760 Alpha occ. eigenvalues -- -5.91759 -5.91758 -5.91755 -5.91755 -5.91570 Alpha occ. eigenvalues -- -5.91570 -5.91570 -5.91569 -5.91569 -5.91569 Alpha occ. eigenvalues -- -5.91294 -5.91294 -5.91294 -5.91293 -5.91292 Alpha occ. eigenvalues -- -5.91291 -2.86553 -1.81633 -1.80359 -1.80359 Alpha occ. eigenvalues -- -0.85514 -0.85144 -0.85143 -0.76795 -0.75943 Alpha occ. eigenvalues -- -0.75942 -0.69203 -0.67202 -0.67202 -0.56769 Alpha occ. eigenvalues -- -0.54741 -0.54740 -0.50359 -0.50189 -0.50189 Alpha occ. eigenvalues -- -0.46677 -0.41272 -0.41271 -0.39970 -0.37985 Alpha occ. eigenvalues -- -0.37985 -0.37071 -0.37070 -0.37000 -0.32595 Alpha occ. eigenvalues -- -0.31085 -0.31085 -0.29436 -0.29436 -0.28386 Alpha occ. eigenvalues -- -0.27886 -0.27883 -0.27629 -0.24085 -0.24085 Alpha occ. eigenvalues -- -0.19239 Alpha virt. eigenvalues -- -0.10120 -0.06399 -0.06398 -0.05516 -0.05513 Alpha virt. eigenvalues -- -0.02382 -0.02381 -0.00761 -0.00278 0.01903 Alpha virt. eigenvalues -- 0.01904 0.02605 0.02827 0.03757 0.04273 Alpha virt. eigenvalues -- 0.04273 0.05837 0.06136 0.06137 0.07355 Alpha virt. eigenvalues -- 0.08229 0.08231 0.08747 0.08812 0.08812 Alpha virt. eigenvalues -- 0.09766 0.09849 0.09850 0.10499 0.12108 Alpha virt. eigenvalues -- 0.12109 0.12147 0.12241 0.12242 0.13245 Alpha virt. eigenvalues -- 0.13274 0.14643 0.14650 0.17080 0.17081 Alpha virt. eigenvalues -- 0.18156 0.18157 0.18343 0.18344 0.18402 Alpha virt. eigenvalues -- 0.20637 0.22564 0.24040 0.24040 0.24775 Alpha virt. eigenvalues -- 0.25253 0.25254 0.29913 0.30635 0.30636 Alpha virt. eigenvalues -- 0.30905 0.30905 0.35011 0.35013 0.35762 Alpha virt. eigenvalues -- 0.38601 0.42549 0.42551 0.42672 0.47034 Alpha virt. eigenvalues -- 0.47035 0.47067 0.47068 0.49037 0.51511 Alpha virt. eigenvalues -- 0.51513 0.52250 0.52911 0.53455 0.54011 Alpha virt. eigenvalues -- 0.54012 0.55169 0.55169 0.56474 0.56475 Alpha virt. eigenvalues -- 0.58656 0.59066 0.61754 0.61754 0.63292 Alpha virt. eigenvalues -- 0.63528 0.65378 0.65380 0.66022 0.66023 Alpha virt. eigenvalues -- 0.66908 0.69475 0.69477 0.70003 0.70345 Alpha virt. eigenvalues -- 0.70349 0.73834 0.75466 0.77289 0.77324 Alpha virt. eigenvalues -- 0.79824 0.79825 0.80294 0.82106 0.82109 Alpha virt. eigenvalues -- 0.82486 0.84549 0.84549 0.84896 0.87171 Alpha virt. eigenvalues -- 0.87173 0.87925 0.88718 0.88720 0.90744 Alpha virt. eigenvalues -- 0.90745 0.91158 0.91159 0.92223 0.93726 Alpha virt. eigenvalues -- 0.93727 0.96085 0.98575 0.98576 1.00389 Alpha virt. eigenvalues -- 1.02149 1.02149 1.05531 1.05535 1.05793 Alpha virt. eigenvalues -- 1.07016 1.07019 1.07088 1.10410 1.10621 Alpha virt. eigenvalues -- 1.10622 1.11518 1.11519 1.12047 1.17330 Alpha virt. eigenvalues -- 1.19103 1.19106 1.34076 1.36233 1.36237 Alpha virt. eigenvalues -- 1.36915 1.41523 1.43848 1.43863 1.44721 Alpha virt. eigenvalues -- 1.44723 1.48173 1.48179 1.63700 1.63700 Alpha virt. eigenvalues -- 1.64016 1.71752 1.71752 1.79524 1.88105 Alpha virt. eigenvalues -- 1.88105 1.88143 1.90492 1.90970 1.90970 Alpha virt. eigenvalues -- 2.02742 2.03656 2.03657 2.05630 2.09788 Alpha virt. eigenvalues -- 2.09791 2.28919 2.29598 2.29598 2.29826 Alpha virt. eigenvalues -- 2.32734 2.32734 2.35004 2.36546 2.39368 Alpha virt. eigenvalues -- 2.39371 2.39670 2.42193 2.42194 2.63562 Alpha virt. eigenvalues -- 2.64163 2.64163 2.68191 2.68921 2.68921 Alpha virt. eigenvalues -- 2.77818 4.87235 4.87444 4.87448 4.90686 Alpha virt. eigenvalues -- 4.90695 7.01485 7.01487 7.05045 21.84101 Alpha virt. eigenvalues -- 29.36372 29.36374 29.39618 126.99966 682.69044 Beta occ. eigenvalues -- -215.77128 -88.87787 -88.87787 -88.87786 -88.87785 Beta occ. eigenvalues -- -88.87785 -88.87784 -24.77088 -21.06865 -21.06611 Beta occ. eigenvalues -- -21.06610 -10.23904 -10.23904 -10.23902 -10.23849 Beta occ. eigenvalues -- -10.23849 -10.23847 -7.95271 -7.95271 -7.95269 Beta occ. eigenvalues -- -7.95267 -7.95266 -7.95264 -5.91590 -5.91588 Beta occ. eigenvalues -- -5.91588 -5.91586 -5.91584 -5.91583 -5.90999 Beta occ. eigenvalues -- -5.90999 -5.90999 -5.90997 -5.90997 -5.90997 Beta occ. eigenvalues -- -5.90966 -5.90966 -5.90966 -5.90965 -5.90965 Beta occ. eigenvalues -- -5.90965 -2.98324 -1.93530 -1.93096 -1.93096 Beta occ. eigenvalues -- -0.84667 -0.84305 -0.84305 -0.75716 -0.74917 Beta occ. eigenvalues -- -0.74917 -0.67917 -0.65813 -0.65813 -0.56029 Beta occ. eigenvalues -- -0.53973 -0.53972 -0.50074 -0.49853 -0.49853 Beta occ. eigenvalues -- -0.46692 -0.40471 -0.40470 -0.39705 -0.36980 Beta occ. eigenvalues -- -0.36978 -0.36579 -0.36579 -0.34920 -0.33058 Beta occ. eigenvalues -- -0.31347 -0.31347 -0.30692 -0.30681 -0.30680 Beta occ. eigenvalues -- -0.27225 -0.27006 -0.27004 -0.24958 -0.24956 Beta occ. eigenvalues -- -0.24945 Beta virt. eigenvalues -- -0.14389 -0.14388 -0.12406 -0.10703 -0.10701 Beta virt. eigenvalues -- -0.01108 -0.00943 -0.00943 0.01736 0.01898 Beta virt. eigenvalues -- 0.01975 0.01975 0.02905 0.03995 0.04351 Beta virt. eigenvalues -- 0.04351 0.05812 0.06308 0.06309 0.06949 Beta virt. eigenvalues -- 0.08331 0.08332 0.08716 0.09022 0.09022 Beta virt. eigenvalues -- 0.09863 0.09864 0.09996 0.10667 0.12309 Beta virt. eigenvalues -- 0.12324 0.12325 0.12331 0.12332 0.12381 Beta virt. eigenvalues -- 0.13412 0.14627 0.14633 0.17582 0.17583 Beta virt. eigenvalues -- 0.18146 0.18362 0.18362 0.18634 0.18634 Beta virt. eigenvalues -- 0.19793 0.22321 0.24074 0.24075 0.24232 Beta virt. eigenvalues -- 0.24233 0.24896 0.30164 0.30166 0.30227 Beta virt. eigenvalues -- 0.31260 0.31260 0.34864 0.35679 0.35681 Beta virt. eigenvalues -- 0.38892 0.42903 0.42939 0.42940 0.48014 Beta virt. eigenvalues -- 0.48015 0.48032 0.48033 0.49293 0.52086 Beta virt. eigenvalues -- 0.52088 0.52579 0.53550 0.54177 0.54836 Beta virt. eigenvalues -- 0.54836 0.55868 0.55868 0.57256 0.57256 Beta virt. eigenvalues -- 0.59367 0.60018 0.62422 0.62423 0.64211 Beta virt. eigenvalues -- 0.64533 0.66064 0.66066 0.67017 0.67018 Beta virt. eigenvalues -- 0.68178 0.70472 0.70475 0.70588 0.70897 Beta virt. eigenvalues -- 0.70900 0.73853 0.77028 0.77584 0.79114 Beta virt. eigenvalues -- 0.80526 0.80526 0.82182 0.82946 0.82949 Beta virt. eigenvalues -- 0.83599 0.84815 0.85335 0.85335 0.87186 Beta virt. eigenvalues -- 0.87188 0.88428 0.88707 0.88709 0.91174 Beta virt. eigenvalues -- 0.91175 0.91909 0.91911 0.92743 0.94091 Beta virt. eigenvalues -- 0.94092 0.96431 0.98403 0.98404 1.00136 Beta virt. eigenvalues -- 1.02987 1.02987 1.06404 1.06642 1.06647 Beta virt. eigenvalues -- 1.07223 1.07564 1.07567 1.10565 1.11347 Beta virt. eigenvalues -- 1.11349 1.11386 1.11387 1.12752 1.17708 Beta virt. eigenvalues -- 1.19973 1.19976 1.28023 1.33475 1.33480 Beta virt. eigenvalues -- 1.36935 1.41387 1.41403 1.42564 1.44739 Beta virt. eigenvalues -- 1.44739 1.48263 1.48268 1.64252 1.64252 Beta virt. eigenvalues -- 1.65022 1.68599 1.68600 1.76056 1.88968 Beta virt. eigenvalues -- 1.88968 1.89007 1.90940 1.91284 1.91284 Beta virt. eigenvalues -- 2.03394 2.03959 2.03959 2.05869 2.10145 Beta virt. eigenvalues -- 2.10148 2.26317 2.28229 2.28678 2.30455 Beta virt. eigenvalues -- 2.30455 2.30767 2.31869 2.31922 2.31926 Beta virt. eigenvalues -- 2.32640 2.32641 2.38084 2.38086 2.63691 Beta virt. eigenvalues -- 2.64279 2.64280 2.68434 2.69185 2.69186 Beta virt. eigenvalues -- 2.71639 4.76557 4.78847 4.78851 4.85196 Beta virt. eigenvalues -- 4.85205 6.93630 6.93632 6.97694 21.77791 Beta virt. eigenvalues -- 29.31083 29.31085 29.34667 126.97808 682.68636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 25.716737 -0.221303 -0.221764 -0.222029 -0.006758 -0.006643 2 S -0.221303 15.844062 -0.033498 -0.033363 0.385803 -0.001111 3 S -0.221764 -0.033498 15.845026 -0.033178 -0.001086 -0.001053 4 S -0.222029 -0.033363 -0.033178 15.845737 -0.001016 0.385675 5 C -0.006758 0.385803 -0.001086 -0.001016 5.146837 -0.000005 6 C -0.006643 -0.001111 -0.001053 0.385675 -0.000005 5.146816 7 C -0.006664 -0.001030 0.385704 -0.001128 -0.000005 -0.000005 8 C -0.006637 -0.086191 -0.006134 -0.006118 0.525690 0.000001 9 S -0.222047 0.105917 -0.010604 -0.011825 -0.086235 -0.006117 10 S -0.221326 -0.010143 -0.011286 0.105917 -0.006159 -0.086192 11 C -0.006752 -0.006155 -0.006140 -0.086234 0.000001 0.525691 12 C -0.006670 -0.006118 -0.086176 -0.006154 0.000001 0.000001 13 S -0.221728 -0.011254 0.105892 -0.010575 -0.006137 -0.006137 14 H 0.013673 0.000156 -0.060113 0.000156 -0.000000 -0.000000 15 H 0.013674 0.000615 0.008328 0.000617 -0.000000 -0.000000 16 H 0.013682 0.000619 0.000617 0.008342 -0.000000 -0.035495 17 H 0.013661 0.000159 0.000158 -0.060098 -0.000000 0.347210 18 H 0.013660 0.008324 0.000616 0.000614 -0.035490 -0.000000 19 H 0.013683 -0.060130 0.000154 0.000152 0.347209 -0.000000 7 8 9 10 11 12 1 Cr -0.006664 -0.006637 -0.222047 -0.221326 -0.006752 -0.006670 2 S -0.001030 -0.086191 0.105917 -0.010143 -0.006155 -0.006118 3 S 0.385704 -0.006134 -0.010604 -0.011286 -0.006140 -0.086176 4 S -0.001128 -0.006118 -0.011825 0.105917 -0.086234 -0.006154 5 C -0.000005 0.525690 -0.086235 -0.006159 0.000001 0.000001 6 C -0.000005 0.000001 -0.006117 -0.086192 0.525691 0.000001 7 C 5.146814 0.000001 -0.006156 -0.006114 0.000001 0.525675 8 C 0.000001 5.146815 0.385669 -0.001114 -0.000005 -0.000005 9 S -0.006156 0.385669 15.845785 -0.033347 -0.001018 -0.001128 10 S -0.006114 -0.001114 -0.033347 15.844117 0.385797 -0.001028 11 C 0.000001 -0.000005 -0.001018 0.385797 5.146836 -0.000005 12 C 0.525675 -0.000005 -0.001128 -0.001028 -0.000005 5.146815 13 S -0.086174 -0.001053 -0.033189 -0.033508 -0.001086 0.385710 14 H 0.347211 -0.000000 0.000617 0.000615 -0.000000 -0.035492 15 H -0.035492 -0.000000 0.000155 0.000156 -0.000000 0.347211 16 H -0.000000 -0.000000 0.000152 -0.060129 0.347209 -0.000000 17 H -0.000000 -0.000000 0.000614 0.008325 -0.035490 -0.000000 18 H -0.000000 0.347210 -0.060097 0.000159 -0.000000 -0.000000 19 H -0.000000 -0.035495 0.008343 0.000619 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr -0.221728 0.013673 0.013674 0.013682 0.013661 0.013660 2 S -0.011254 0.000156 0.000615 0.000619 0.000159 0.008324 3 S 0.105892 -0.060113 0.008328 0.000617 0.000158 0.000616 4 S -0.010575 0.000156 0.000617 0.008342 -0.060098 0.000614 5 C -0.006137 -0.000000 -0.000000 -0.000000 -0.000000 -0.035490 6 C -0.006137 -0.000000 -0.000000 -0.035495 0.347210 -0.000000 7 C -0.086174 0.347211 -0.035492 -0.000000 -0.000000 -0.000000 8 C -0.001053 -0.000000 -0.000000 -0.000000 -0.000000 0.347210 9 S -0.033189 0.000617 0.000155 0.000152 0.000614 -0.060097 10 S -0.033508 0.000615 0.000156 -0.060129 0.008325 0.000159 11 C -0.001086 -0.000000 -0.000000 0.347209 -0.035490 -0.000000 12 C 0.385710 -0.035492 0.347211 -0.000000 -0.000000 -0.000000 13 S 15.844938 0.008327 -0.060115 0.000154 0.000616 0.000158 14 H 0.008327 0.517916 -0.002552 -0.000000 -0.000000 -0.000000 15 H -0.060115 -0.002552 0.517917 -0.000000 -0.000000 -0.000000 16 H 0.000154 -0.000000 -0.000000 0.517917 -0.002552 -0.000000 17 H 0.000616 -0.000000 -0.000000 -0.002552 0.517913 -0.000000 18 H 0.000158 -0.000000 -0.000000 -0.000000 -0.000000 0.517913 19 H 0.000617 -0.000000 -0.000000 -0.000000 -0.000000 -0.002552 19 1 Cr 0.013683 2 S -0.060130 3 S 0.000154 4 S 0.000152 5 C 0.347209 6 C -0.000000 7 C -0.000000 8 C -0.035495 9 S 0.008343 10 S 0.000619 11 C -0.000000 12 C -0.000000 13 S 0.000617 14 H -0.000000 15 H -0.000000 16 H -0.000000 17 H -0.000000 18 H -0.002552 19 H 0.517917 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr -4.057632 0.184311 0.184081 0.184131 -0.011160 -0.011166 2 S 0.184311 0.383701 -0.020492 -0.020473 -0.059029 -0.000888 3 S 0.184081 -0.020492 0.383982 -0.020408 -0.000892 -0.000891 4 S 0.184131 -0.020473 -0.020408 0.383873 -0.000893 -0.059007 5 C -0.011160 -0.059029 -0.000892 -0.000893 0.130600 -0.000005 6 C -0.011166 -0.000888 -0.000891 -0.059007 -0.000005 0.130566 7 C -0.011148 -0.000892 -0.059038 -0.000894 -0.000005 -0.000005 8 C -0.011166 -0.003239 -0.000467 -0.000469 0.048265 -0.000002 9 S 0.184139 -0.034677 -0.010425 -0.010368 -0.003226 -0.000470 10 S 0.184319 -0.010447 -0.010353 -0.034677 -0.000463 -0.003238 11 C -0.011160 -0.000463 -0.000468 -0.003227 -0.000003 0.048265 12 C -0.011148 -0.000467 -0.003238 -0.000469 -0.000002 -0.000003 13 S 0.184104 -0.010354 -0.034633 -0.010425 -0.000469 -0.000466 14 H 0.003148 0.000389 -0.003774 0.000390 0.000000 0.000000 15 H 0.003148 0.000089 -0.002297 0.000088 0.000000 0.000000 16 H 0.003149 0.000087 0.000089 -0.002301 0.000000 -0.002800 17 H 0.003154 0.000388 0.000389 -0.003780 0.000000 0.001979 18 H 0.003154 -0.002295 0.000088 0.000090 -0.002801 0.000000 19 H 0.003148 -0.003768 0.000390 0.000390 0.001977 0.000000 7 8 9 10 11 12 1 Cr -0.011148 -0.011166 0.184139 0.184319 -0.011160 -0.011148 2 S -0.000892 -0.003239 -0.034677 -0.010447 -0.000463 -0.000467 3 S -0.059038 -0.000467 -0.010425 -0.010353 -0.000468 -0.003238 4 S -0.000894 -0.000469 -0.010368 -0.034677 -0.003227 -0.000469 5 C -0.000005 0.048265 -0.003226 -0.000463 -0.000003 -0.000002 6 C -0.000005 -0.000002 -0.000470 -0.003238 0.048265 -0.000003 7 C 0.130619 -0.000003 -0.000468 -0.000468 -0.000002 0.048276 8 C -0.000003 0.130565 -0.059006 -0.000888 -0.000005 -0.000005 9 S -0.000468 -0.059006 0.383875 -0.020474 -0.000893 -0.000894 10 S -0.000468 -0.000888 -0.020474 0.383700 -0.059028 -0.000892 11 C -0.000002 -0.000005 -0.000893 -0.059028 0.130598 -0.000005 12 C 0.048276 -0.000005 -0.000894 -0.000892 -0.000005 0.130620 13 S -0.003238 -0.000891 -0.020415 -0.020499 -0.000892 -0.059039 14 H 0.001978 0.000000 0.000088 0.000089 0.000000 -0.002802 15 H -0.002802 0.000000 0.000390 0.000390 0.000000 0.001978 16 H 0.000000 0.000000 0.000390 -0.003768 0.001977 0.000000 17 H 0.000000 0.000000 0.000090 -0.002295 -0.002801 0.000000 18 H 0.000000 0.001979 -0.003780 0.000388 0.000000 0.000000 19 H 0.000000 -0.002800 -0.002301 0.000087 0.000000 0.000000 13 14 15 16 17 18 1 Cr 0.184104 0.003148 0.003148 0.003149 0.003154 0.003154 2 S -0.010354 0.000389 0.000089 0.000087 0.000388 -0.002295 3 S -0.034633 -0.003774 -0.002297 0.000089 0.000389 0.000088 4 S -0.010425 0.000390 0.000088 -0.002301 -0.003780 0.000090 5 C -0.000469 0.000000 0.000000 0.000000 0.000000 -0.002801 6 C -0.000466 0.000000 0.000000 -0.002800 0.001979 0.000000 7 C -0.003238 0.001978 -0.002802 0.000000 0.000000 0.000000 8 C -0.000891 0.000000 0.000000 0.000000 0.000000 0.001979 9 S -0.020415 0.000088 0.000390 0.000390 0.000090 -0.003780 10 S -0.020499 0.000089 0.000390 -0.003768 -0.002295 0.000388 11 C -0.000892 0.000000 0.000000 0.001977 -0.002801 0.000000 12 C -0.059039 -0.002802 0.001978 0.000000 0.000000 0.000000 13 S 0.383968 -0.002297 -0.003773 0.000390 0.000088 0.000389 14 H -0.002297 -0.000574 0.000009 0.000000 -0.000000 0.000000 15 H -0.003773 0.000009 -0.000574 -0.000000 0.000000 -0.000000 16 H 0.000390 0.000000 -0.000000 -0.000578 0.000009 -0.000000 17 H 0.000088 -0.000000 0.000000 0.000009 -0.000575 0.000000 18 H 0.000389 0.000000 -0.000000 -0.000000 0.000000 -0.000575 19 H 0.000089 -0.000000 0.000000 0.000000 -0.000000 0.000009 19 1 Cr 0.003148 2 S -0.003768 3 S 0.000390 4 S 0.000390 5 C 0.001977 6 C 0.000000 7 C 0.000000 8 C -0.002800 9 S -0.002301 10 S 0.000087 11 C 0.000000 12 C 0.000000 13 S 0.000089 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 H 0.000009 19 H -0.000578 Mulliken charges and spin densities: 1 2 1 Cr -0.428450 -3.000593 2 S 0.124643 0.401482 3 S 0.124539 0.401642 4 S 0.124509 0.401568 5 C -0.262652 0.101894 6 C -0.262636 0.101869 7 C -0.262637 0.101910 8 C -0.262635 0.101868 9 S 0.124508 0.401572 10 S 0.124642 0.401483 11 C -0.262651 0.101892 12 C -0.262638 0.101909 13 S 0.124546 0.401638 14 H 0.209487 -0.003355 15 H 0.209487 -0.003355 16 H 0.209484 -0.003357 17 H 0.209485 -0.003355 18 H 0.209485 -0.003355 19 H 0.209484 -0.003357 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.428450 -3.000593 2 S 0.124643 0.401482 3 S 0.124539 0.401642 4 S 0.124509 0.401568 5 C -0.053168 0.098537 6 C -0.053150 0.098514 7 C -0.053150 0.098554 8 C -0.053150 0.098514 9 S 0.124508 0.401572 10 S 0.124642 0.401483 11 C -0.053167 0.098535 12 C -0.053151 0.098554 13 S 0.124546 0.401638 Electronic spatial extent (au): = 645948.7535 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= -0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.6358 YY= -114.0895 ZZ= -134.1463 XY= -0.0098 XZ= -9.5893 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6547 YY= 8.2010 ZZ= -11.8557 XY= -0.0098 XZ= -9.5893 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7221.3799 YYY= -8965.8626 ZZZ= 1809.5686 XYY= -2314.8553 XXY= -3041.0850 XXZ= 144.3225 XZZ= -2635.5958 YZZ= -3481.0118 YYZ= 513.0154 XYZ= -272.0445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294883.3759 YYYY= -471617.8667 ZZZZ= -17928.8309 XXXY= -185103.0242 XXXZ= 20668.1224 YYYX= -181916.2642 YYYZ= 40315.3315 ZZZX= 36208.0589 ZZZY= 46957.0332 XXYY= -125513.1983 XXZZ= -54703.0182 YYZZ= -93238.4056 XXYZ= 2632.8905 YYXZ= 2751.0218 ZZXY= -68182.8423 N-N= 1.961119821412D+03 E-N=-1.262020089283D+04 KE= 3.658339647163D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) 0.19383 -24.53564 -8.75493 -8.18421 2 S(33) 0.07757 13.32201 4.75363 4.44375 3 S(33) 0.07761 13.32769 4.75565 4.44564 4 S(33) 0.07758 13.32312 4.75402 4.44411 5 C(13) 0.00985 5.53671 1.97564 1.84685 6 C(13) 0.00984 5.53345 1.97447 1.84576 7 C(13) 0.00985 5.53775 1.97601 1.84720 8 C(13) 0.00984 5.53355 1.97451 1.84579 9 S(33) 0.07758 13.32340 4.75412 4.44421 10 S(33) 0.07757 13.32205 4.75364 4.44376 11 C(13) 0.00985 5.53664 1.97561 1.84682 12 C(13) 0.00985 5.53794 1.97607 1.84726 13 S(33) 0.07761 13.32781 4.75569 4.44568 14 H(1) -0.00018 -0.40332 -0.14391 -0.13453 15 H(1) -0.00018 -0.40334 -0.14392 -0.13454 16 H(1) -0.00018 -0.40538 -0.14465 -0.13522 17 H(1) -0.00018 -0.40347 -0.14397 -0.13458 18 H(1) -0.00018 -0.40330 -0.14391 -0.13453 19 H(1) -0.00018 -0.40552 -0.14470 -0.13527 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.082156 -0.186427 0.268584 2 Atom -0.465925 0.664799 -0.198873 3 Atom 0.784951 -0.576492 -0.208459 4 Atom 0.013112 0.662872 -0.675984 5 Atom -0.035264 0.094882 -0.059618 6 Atom -0.040373 0.094825 -0.054452 7 Atom 0.117370 -0.095286 -0.022084 8 Atom -0.040357 0.094806 -0.054448 9 Atom 0.013373 0.662505 -0.675878 10 Atom -0.466251 0.665130 -0.198879 11 Atom -0.035274 0.094898 -0.059624 12 Atom 0.117366 -0.095286 -0.022080 13 Atom 0.785035 -0.576469 -0.208565 14 Atom -0.001296 -0.000647 0.001943 15 Atom -0.001296 -0.000646 0.001942 16 Atom -0.006096 -0.001846 0.007942 17 Atom 0.005463 -0.001857 -0.003607 18 Atom 0.005461 -0.001855 -0.003606 19 Atom -0.006097 -0.001844 0.007941 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000004 0.217323 0.000005 2 Atom -0.721306 -0.324377 0.149388 3 Atom 0.151750 -0.612979 0.320686 4 Atom 0.569472 0.061072 -0.469999 5 Atom -0.098083 -0.010067 0.049262 6 Atom 0.099730 -0.014245 -0.045827 7 Atom -0.001681 -0.085824 -0.003436 8 Atom -0.099740 -0.014252 0.045827 9 Atom -0.569633 0.060921 0.470166 10 Atom 0.721098 -0.324270 -0.149386 11 Atom 0.098075 -0.010058 -0.049252 12 Atom 0.001702 -0.085826 0.003425 13 Atom -0.151358 -0.612926 -0.320866 14 Atom 0.003694 0.002005 0.007742 15 Atom -0.003695 0.002005 -0.007742 16 Atom 0.001219 -0.003132 0.004170 17 Atom -0.002469 0.006204 -0.003569 18 Atom 0.002470 0.006204 0.003569 19 Atom -0.001219 -0.003132 -0.004171 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1864 5.634 2.010 1.879 -0.0039 1.0000 0.0019 1 Cr(53) Bbb -0.1860 5.622 2.006 1.875 0.9022 0.0043 -0.4313 Bcc 0.3725 -11.256 -4.016 -3.755 0.4313 0.0000 0.9022 Baa -0.8951 -36.696 -13.094 -12.241 0.8697 0.3710 0.3256 2 S(33) Bbb -0.1820 -7.461 -2.662 -2.489 -0.2020 -0.3345 0.9205 Bcc 1.0770 44.157 15.756 14.729 -0.4504 0.8663 0.2159 Baa -0.8954 -36.710 -13.099 -12.245 -0.2874 0.7437 -0.6036 3 S(33) Bbb -0.1818 -7.454 -2.660 -2.486 0.3206 0.6685 0.6711 Bcc 1.0772 44.165 15.759 14.732 0.9026 -0.0007 -0.4305 Baa -0.8952 -36.702 -13.096 -12.243 -0.2928 0.3727 0.8806 4 S(33) Bbb -0.1818 -7.454 -2.660 -2.486 0.8431 -0.3338 0.4216 Bcc 1.0770 44.156 15.756 14.729 0.4510 0.8659 -0.2164 Baa -0.0957 -12.846 -4.584 -4.285 0.7265 0.4966 -0.4749 5 C(13) Bbb -0.0625 -8.385 -2.992 -2.797 0.5190 0.0565 0.8529 Bcc 0.1582 21.230 7.575 7.082 -0.4504 0.8661 0.2167 Baa -0.0957 -12.844 -4.583 -4.284 0.8262 -0.4965 -0.2662 6 C(13) Bbb -0.0625 -8.383 -2.991 -2.796 0.3382 0.0592 0.9392 Bcc 0.1582 21.227 7.574 7.080 0.4505 0.8660 -0.2168 Baa -0.0957 -12.846 -4.584 -4.285 0.0499 0.9933 0.1045 7 C(13) Bbb -0.0625 -8.385 -2.992 -2.797 0.4269 -0.1158 0.8969 Bcc 0.1582 21.232 7.576 7.082 0.9029 -0.0002 -0.4298 Baa -0.0957 -12.844 -4.583 -4.284 0.8262 0.4966 -0.2661 8 C(13) Bbb -0.0625 -8.383 -2.991 -2.796 0.3381 -0.0592 0.9392 Bcc 0.1582 21.226 7.574 7.080 -0.4506 0.8660 0.2168 Baa -0.8952 -36.703 -13.097 -12.243 -0.2928 -0.3728 0.8805 9 S(33) Bbb -0.1818 -7.453 -2.660 -2.486 0.8430 0.3339 0.4217 Bcc 1.0770 44.156 15.756 14.729 -0.4512 0.8657 0.2165 Baa -0.8951 -36.697 -13.094 -12.241 0.8698 -0.3708 0.3256 10 S(33) Bbb -0.1820 -7.460 -2.662 -2.489 -0.2020 0.3343 0.9206 Bcc 1.0770 44.157 15.756 14.729 0.4502 0.8664 -0.2159 Baa -0.0957 -12.845 -4.584 -4.285 0.7265 -0.4965 -0.4750 11 C(13) Bbb -0.0625 -8.384 -2.992 -2.797 0.5190 -0.0565 0.8529 Bcc 0.1582 21.230 7.575 7.081 0.4503 0.8662 -0.2166 Baa -0.0957 -12.846 -4.584 -4.285 -0.0500 0.9933 -0.1045 12 C(13) Bbb -0.0625 -8.385 -2.992 -2.797 0.4269 0.1158 0.8969 Bcc 0.1582 21.232 7.576 7.082 0.9029 0.0003 -0.4298 Baa -0.8954 -36.710 -13.099 -12.245 0.2872 0.7437 0.6037 13 S(33) Bbb -0.1818 -7.455 -2.660 -2.487 0.3207 -0.6685 0.6710 Bcc 1.0772 44.165 15.759 14.732 0.9026 0.0009 -0.4305 Baa -0.0076 -4.073 -1.453 -1.358 -0.2716 0.7754 -0.5701 14 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.9026 -0.0003 -0.4305 Bcc 0.0099 5.275 1.882 1.760 0.3340 0.6315 0.6998 Baa -0.0076 -4.073 -1.453 -1.358 0.2718 0.7754 0.5700 15 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.9025 0.0003 -0.4307 Bcc 0.0099 5.275 1.882 1.760 0.3341 -0.6315 0.6997 Baa -0.0076 -4.072 -1.453 -1.358 0.8784 -0.3871 0.2803 16 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 0.4506 0.8662 -0.2159 Bcc 0.0099 5.273 1.882 1.759 -0.1592 0.3160 0.9353 Baa -0.0076 -4.071 -1.453 -1.358 -0.3338 0.3882 0.8590 17 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 0.4510 0.8660 -0.2162 Bcc 0.0099 5.272 1.881 1.759 0.8278 -0.3152 0.4641 Baa -0.0076 -4.071 -1.453 -1.358 -0.3339 -0.3881 0.8590 18 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 -0.4510 0.8660 0.2159 Bcc 0.0099 5.272 1.881 1.759 0.8277 0.3154 0.4642 Baa -0.0076 -4.072 -1.453 -1.358 0.8785 0.3869 0.2803 19 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 -0.4505 0.8662 0.2161 Bcc 0.0099 5.274 1.882 1.759 -0.1592 -0.3161 0.9353 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Oct 31 17:51:30 2017, MaxMem= 16106127360 cpu: 8.7 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\Gen\C6H6Cr1S6\DSMALL\31-Oct-2017\0\\# p opt freq ub3lyp/gen guess=read geom=connectivity symmetry=none\\DUJD AN\\0,1\Cr,20.2899907129,26.0295157283,-4.4965067963\S,21.0276714684,2 6.9438642159,-6.6169386818\S,19.6041108076,24.2045859768,-5.9375757211 \S,18.1750269725,26.9394842273,-5.2553301316\C,22.5466392665,27.663311 2132,-6.3345717798\C,17.4407092239,27.6613846998,-3.8973243862\C,19.99 48719075,22.763102155,-5.1166302929\C,23.1392127936,27.661549796,-5.09 55633461\S,22.4050249774,26.9393400744,-3.7376528212\S,19.5524254061,2 6.9439680605,-2.3760661\C,18.0333003395,27.6631247397,-2.6583245008\C, 20.5852733413,22.7630798359,-3.8765826437\S,20.9757196282,24.204533906 7,-3.0554347864\H,19.7540562313,21.8300953223,-5.6224058778\H,20.82623 01315,21.8300543986,-3.3709085879\H,17.5457172332,28.1301130859,-1.804 8122179\H,16.4697836978,28.1270887956,-4.0545623237\H,24.1100664615,28 .1273857606,-4.9382715569\H,23.0341663993,28.1304430076,-7.1880374479\ \Version=ES64L-G16RevA.03\HF=-3665.9126625\S2=2.207632\S2-1=0.\S2A=7.1 50699\RMSD=8.156e-09\RMSF=5.849e-05\Dipole=0.0000041,-0.0001984,-0.000 0035\Quadrupole=2.7172073,6.0972482,-8.8144555,-0.0073196,-7.1293933,0 .0018414\PG=Unknown\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Leave Link 9999 at Tue Oct 31 17:51:30 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 Job cpu time: 0 days 3 hours 13 minutes 40.4 seconds. Elapsed time: 0 days 0 hours 12 minutes 8.8 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Tue Oct 31 17:51:30 2017. (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=3,40=1/2; 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Tue Oct 31 17:51:30 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) Structure from the checkpoint file: "uopt.chk" ------ DUJDAN ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Cr,0,20.2899907129,26.0295157283,-4.4965067963 S,0,21.0276714684,26.9438642159,-6.6169386818 S,0,19.6041108076,24.2045859768,-5.9375757211 S,0,18.1750269725,26.9394842273,-5.2553301316 C,0,22.5466392665,27.6633112132,-6.3345717798 C,0,17.4407092239,27.6613846998,-3.8973243862 C,0,19.9948719075,22.763102155,-5.1166302929 C,0,23.1392127936,27.661549796,-5.0955633461 S,0,22.4050249774,26.9393400744,-3.7376528212 S,0,19.5524254061,26.9439680605,-2.3760661 C,0,18.0333003395,27.6631247397,-2.6583245008 C,0,20.5852733413,22.7630798359,-3.8765826437 S,0,20.9757196282,24.2045339067,-3.0554347864 H,0,19.7540562313,21.8300953223,-5.6224058778 H,0,20.8262301315,21.8300543986,-3.3709085879 H,0,17.5457172332,28.1301130859,-1.8048122179 H,0,16.4697836978,28.1270887956,-4.0545623237 H,0,24.1100664615,28.1273857606,-4.9382715569 H,0,23.0341663993,28.1304430076,-7.1880374479 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 19 NQM= 19 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 52 32 32 32 12 12 12 12 32 32 AtmWgt= 51.9405097 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 31.9720718 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 24.7200000 13.6000000 13.6000000 13.6000000 3.6000000 3.6000000 3.6000000 3.6000000 13.6000000 13.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 24.0000000 16.0000000 16.0000000 16.0000000 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 16.0000000 Atom 11 12 13 14 15 16 17 18 19 IAtWgt= 12 12 32 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= 3.6000000 3.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Oct 31 17:51:30 2017, MaxMem= 16106127360 cpu: 8.8 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4241 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.4244 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.4242 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4243 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4241 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.4243 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.7043 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.7043 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.7043 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3734 calculate D2E/DX2 analytically ! ! R11 R(5,19) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.3734 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.0883 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.3734 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.7043 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.7043 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.7043 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0883 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 81.3774 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 81.3791 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 82.3431 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 135.6786 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 135.8737 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 81.3542 calculate D2E/DX2 analytically ! ! A7 A(3,1,9) 135.6761 calculate D2E/DX2 analytically ! ! A8 A(3,1,10) 135.875 calculate D2E/DX2 analytically ! ! A9 A(3,1,13) 82.3398 calculate D2E/DX2 analytically ! ! A10 A(4,1,9) 135.9104 calculate D2E/DX2 analytically ! ! A11 A(4,1,10) 82.3432 calculate D2E/DX2 analytically ! ! A12 A(4,1,13) 135.6751 calculate D2E/DX2 analytically ! ! A13 A(9,1,10) 81.3769 calculate D2E/DX2 analytically ! ! A14 A(9,1,13) 81.3543 calculate D2E/DX2 analytically ! ! A15 A(10,1,13) 81.3777 calculate D2E/DX2 analytically ! ! A16 A(1,2,5) 106.5898 calculate D2E/DX2 analytically ! ! A17 A(1,3,7) 106.5879 calculate D2E/DX2 analytically ! ! A18 A(1,4,6) 106.5875 calculate D2E/DX2 analytically ! ! A19 A(2,5,8) 122.2399 calculate D2E/DX2 analytically ! ! A20 A(2,5,19) 116.7786 calculate D2E/DX2 analytically ! ! A21 A(8,5,19) 120.9815 calculate D2E/DX2 analytically ! ! A22 A(4,6,11) 122.2399 calculate D2E/DX2 analytically ! ! A23 A(4,6,17) 116.7791 calculate D2E/DX2 analytically ! ! A24 A(11,6,17) 120.981 calculate D2E/DX2 analytically ! ! A25 A(3,7,12) 122.2422 calculate D2E/DX2 analytically ! ! A26 A(3,7,14) 116.7781 calculate D2E/DX2 analytically ! ! A27 A(12,7,14) 120.9798 calculate D2E/DX2 analytically ! ! A28 A(5,8,9) 122.2399 calculate D2E/DX2 analytically ! ! A29 A(5,8,18) 120.9809 calculate D2E/DX2 analytically ! ! A30 A(9,8,18) 116.7791 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 106.5872 calculate D2E/DX2 analytically ! ! A32 A(1,10,11) 106.5894 calculate D2E/DX2 analytically ! ! A33 A(6,11,10) 122.2399 calculate D2E/DX2 analytically ! ! A34 A(6,11,16) 120.9814 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 116.7787 calculate D2E/DX2 analytically ! ! A36 A(7,12,13) 122.2422 calculate D2E/DX2 analytically ! ! A37 A(7,12,15) 120.9797 calculate D2E/DX2 analytically ! ! A38 A(13,12,15) 116.7781 calculate D2E/DX2 analytically ! ! A39 A(1,13,12) 106.5879 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -138.6405 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) 138.8749 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,5) -0.009 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) 69.2474 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -69.1264 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,7) 138.8419 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,7) -138.6448 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,7) 69.2151 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,7) -69.1531 calculate D2E/DX2 analytically ! ! D10 D(13,1,3,7) -0.0042 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -138.6331 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,6) 138.8555 calculate D2E/DX2 analytically ! ! D13 D(9,1,4,6) -69.1321 calculate D2E/DX2 analytically ! ! D14 D(10,1,4,6) 0.0005 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,6) 69.26 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,8) 0.0166 calculate D2E/DX2 analytically ! ! D17 D(3,1,9,8) 69.275 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,8) -69.1192 calculate D2E/DX2 analytically ! ! D19 D(10,1,9,8) -138.6179 calculate D2E/DX2 analytically ! ! D20 D(13,1,9,8) 138.8702 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,11) 69.267 calculate D2E/DX2 analytically ! ! D22 D(3,1,10,11) -69.1094 calculate D2E/DX2 analytically ! ! D23 D(4,1,10,11) 0.0073 calculate D2E/DX2 analytically ! ! D24 D(9,1,10,11) 138.8919 calculate D2E/DX2 analytically ! ! D25 D(13,1,10,11) -138.6231 calculate D2E/DX2 analytically ! ! D26 D(2,1,13,12) -69.1365 calculate D2E/DX2 analytically ! ! D27 D(3,1,13,12) 0.0126 calculate D2E/DX2 analytically ! ! D28 D(4,1,13,12) 69.2323 calculate D2E/DX2 analytically ! ! D29 D(9,1,13,12) -138.6289 calculate D2E/DX2 analytically ! ! D30 D(10,1,13,12) 138.86 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,8) -0.0028 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,19) 179.998 calculate D2E/DX2 analytically ! ! D33 D(1,3,7,12) -0.008 calculate D2E/DX2 analytically ! ! D34 D(1,3,7,14) 179.995 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,11) -0.0114 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,17) 179.9943 calculate D2E/DX2 analytically ! ! D37 D(2,5,8,9) 0.0201 calculate D2E/DX2 analytically ! ! D38 D(2,5,8,18) -179.9894 calculate D2E/DX2 analytically ! ! D39 D(19,5,8,9) -179.9807 calculate D2E/DX2 analytically ! ! D40 D(19,5,8,18) 0.0098 calculate D2E/DX2 analytically ! ! D41 D(4,6,11,10) 0.0205 calculate D2E/DX2 analytically ! ! D42 D(4,6,11,16) -179.9847 calculate D2E/DX2 analytically ! ! D43 D(17,6,11,10) -179.9854 calculate D2E/DX2 analytically ! ! D44 D(17,6,11,16) 0.0094 calculate D2E/DX2 analytically ! ! D45 D(3,7,12,13) 0.022 calculate D2E/DX2 analytically ! ! D46 D(3,7,12,15) -179.9853 calculate D2E/DX2 analytically ! ! D47 D(14,7,12,13) -179.9811 calculate D2E/DX2 analytically ! ! D48 D(14,7,12,15) 0.0116 calculate D2E/DX2 analytically ! ! D49 D(5,8,9,1) -0.0255 calculate D2E/DX2 analytically ! ! D50 D(18,8,9,1) 179.9837 calculate D2E/DX2 analytically ! ! D51 D(1,10,11,6) -0.0174 calculate D2E/DX2 analytically ! ! D52 D(1,10,11,16) 179.9875 calculate D2E/DX2 analytically ! ! D53 D(7,12,13,1) -0.023 calculate D2E/DX2 analytically ! ! D54 D(15,12,13,1) 179.9841 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 31 17:51:31 2017, MaxMem= 16106127360 cpu: 0.2 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 20.289991 26.029516 -4.496507 2 16 0 21.027671 26.943864 -6.616939 3 16 0 19.604111 24.204586 -5.937576 4 16 0 18.175027 26.939484 -5.255330 5 6 0 22.546639 27.663311 -6.334572 6 6 0 17.440709 27.661385 -3.897324 7 6 0 19.994872 22.763102 -5.116630 8 6 0 23.139213 27.661550 -5.095563 9 16 0 22.405025 26.939340 -3.737653 10 16 0 19.552425 26.943968 -2.376066 11 6 0 18.033300 27.663125 -2.658325 12 6 0 20.585273 22.763080 -3.876583 13 16 0 20.975720 24.204534 -3.055435 14 1 0 19.754056 21.830095 -5.622406 15 1 0 20.826230 21.830054 -3.370909 16 1 0 17.545717 28.130113 -1.804812 17 1 0 16.469784 28.127089 -4.054562 18 1 0 24.110066 28.127386 -4.938272 19 1 0 23.034166 28.130443 -7.188037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 S 2.424136 0.000000 3 S 2.424351 3.160966 0.000000 4 S 2.424237 3.160946 3.160286 0.000000 5 C 3.337699 1.704288 4.558383 4.560667 0.000000 6 C 3.337727 4.558227 4.559867 1.704272 5.657800 7 C 3.337830 4.560304 1.704266 4.557767 5.657468 8 C 3.337734 2.699678 5.015629 5.018969 1.373422 9 S 2.424254 3.191772 4.490397 4.494021 2.699662 10 S 2.424148 4.490139 4.493466 3.191772 5.015231 11 C 3.337700 5.015398 5.018209 2.699663 5.821084 12 C 3.337829 5.018389 2.699687 5.015235 5.822451 13 S 2.424350 4.493433 3.191872 4.490364 5.018333 14 H 4.380640 5.363005 2.400004 5.360404 6.506313 15 H 4.380639 6.060391 3.704019 6.056913 6.765352 16 H 4.380498 6.057042 6.060238 3.704012 6.763568 17 H 4.380538 5.360983 5.362441 2.400021 6.507051 18 H 4.380547 3.704026 6.057277 6.061050 2.146934 19 H 4.380495 2.400030 5.361090 5.363299 1.088255 6 7 8 9 10 6 C 0.000000 7 C 5.657175 0.000000 8 C 5.823119 5.820834 0.000000 9 S 5.019091 5.015115 1.704271 0.000000 10 S 2.699678 5.018575 4.558029 3.160896 0.000000 11 C 1.373422 5.822478 5.657780 4.560788 1.704288 12 C 5.820834 1.373423 5.657166 4.557625 4.560499 13 S 5.015465 2.699688 4.560020 3.160301 3.160982 14 H 6.506260 1.088257 6.763336 6.056757 6.060616 15 H 6.763378 2.146923 6.506202 5.360214 5.363246 16 H 2.146937 6.765449 6.506596 5.363458 2.400031 17 H 1.088256 6.505889 6.766217 6.061210 3.704025 18 H 6.766170 6.763296 1.088256 2.400022 5.360734 19 H 6.506579 6.506642 2.146938 3.704011 6.056840 11 12 13 14 15 11 C 0.000000 12 C 5.657487 0.000000 13 S 4.558221 1.704266 0.000000 14 H 6.765428 2.146924 3.704020 0.000000 15 H 6.506377 1.088257 2.400005 2.493752 0.000000 16 H 1.088255 6.506626 5.360890 7.690319 7.273593 17 H 2.146934 6.763248 6.057074 7.273012 7.687565 18 H 6.506980 6.505930 5.362646 7.687570 7.273004 19 H 6.763531 6.765456 6.060394 7.273562 7.690276 16 17 18 19 16 H 0.000000 17 H 2.493796 0.000000 18 H 7.273875 7.691220 0.000000 19 H 7.687795 7.273912 2.493796 0.000000 Symmetry turned off by external request. Stoichiometry C6H6CrS6 Rotational constants (GHZ): 0.3921752 0.3921225 0.3338875 Leave Link 202 at Tue Oct 31 17:51:31 2017, MaxMem= 16106127360 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Basis read from chk: "uopt.chk" (5D, 7F) No pseudopotential information found on chk file. 286 basis functions, 622 primitive gaussians, 305 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1961.1198214123 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 20724. Leave Link 301 at Tue Oct 31 17:51:31 2017, MaxMem= 16106127360 cpu: 1.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 286 RedAO= T EigKep= 7.09D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 19 MxSgA2= 19. Leave Link 302 at Tue Oct 31 17:51:31 2017, MaxMem= 16106127360 cpu: 8.8 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 31 17:51:31 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "uopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 2.2076 S= 1.0677 Leave Link 401 at Tue Oct 31 17:51:32 2017, MaxMem= 16106127360 cpu: 9.0 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105934068 LenY= 16105840602 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -3665.91266251625 DIIS: error= 2.60D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3665.91266251625 IErMin= 1 ErrMin= 2.60D-08 ErrMax= 2.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 3.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=1.03D-06 OVMax= 4.02D-07 Cycle 2 Pass 1 IDiag 1: RMSU= 6.36D-09 CP: 1.00D+00 E= -3665.91266251630 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3665.91266251630 IErMin= 1 ErrMin= 2.60D-08 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 3.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D+00 0.171D+00 Coeff: 0.829D+00 0.171D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=6.18D-09 MaxDP=1.24D-06 DE=-5.18D-11 OVMax= 4.03D-07 Cycle 3 Pass 1 IDiag 1: RMSU= 3.16D-09 CP: 1.00D+00 1.75D-01 E= -3665.91266251625 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 7.12D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3665.91266251630 IErMin= 1 ErrMin= 2.60D-08 ErrMax= 7.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 3.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D+00 0.182D+00 0.245D+00 Coeff: 0.573D+00 0.182D+00 0.245D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.16D-09 MaxDP=3.25D-07 DE= 5.09D-11 OVMax= 1.36D-07 SCF Done: E(UB3LYP) = -3665.91266252 A.U. after 3 cycles NFock= 3 Conv=0.22D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 2.2076 S= 1.0677 = 0.000000000000E+00 KE= 3.658339648011D+03 PE=-1.262020088389D+04 EE= 3.334828751955D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.2076, after 7.1507 Leave Link 502 at Tue Oct 31 17:51:58 2017, MaxMem= 16106127360 cpu: 421.1 elap: 26.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 286 NBasis= 286 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 286 NOA= 81 NOB= 81 NVA= 205 NVB= 205 **** Warning!!: The largest alpha MO coefficient is 0.47778880D+02 **** Warning!!: The smallest alpha delta epsilon is 0.91196834D-01 **** Warning!!: The largest beta MO coefficient is 0.48594827D+02 Leave Link 801 at Tue Oct 31 17:51:58 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1101.exe) Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Leave Link 1101 at Tue Oct 31 17:51:59 2017, MaxMem= 16106127360 cpu: 10.0 elap: 0.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Oct 31 17:51:59 2017, MaxMem= 16106127360 cpu: 0.9 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 19. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 16106125780. G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Tue Oct 31 17:55:15 2017, MaxMem= 16106127360 cpu: 3135.1 elap: 196.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1002.exe) Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5901 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1702560643. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.53D-14 1.67D-09 XBig12= 1.33D+03 1.25D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.53D-14 1.67D-09 XBig12= 4.13D+02 2.07D+00. 57 vectors produced by pass 2 Test12= 5.53D-14 1.67D-09 XBig12= 3.32D+01 1.07D+00. 57 vectors produced by pass 3 Test12= 5.53D-14 1.67D-09 XBig12= 9.37D-01 2.64D-01. 57 vectors produced by pass 4 Test12= 5.53D-14 1.67D-09 XBig12= 1.16D-02 2.02D-02. 57 vectors produced by pass 5 Test12= 5.53D-14 1.67D-09 XBig12= 1.52D-04 3.45D-03. 57 vectors produced by pass 6 Test12= 5.53D-14 1.67D-09 XBig12= 1.02D-06 2.00D-04. 46 vectors produced by pass 7 Test12= 5.53D-14 1.67D-09 XBig12= 5.27D-09 1.26D-05. 21 vectors produced by pass 8 Test12= 5.53D-14 1.67D-09 XBig12= 2.99D-11 1.04D-06. 3 vectors produced by pass 9 Test12= 5.53D-14 1.67D-09 XBig12= 1.08D-13 3.76D-08. 2 vectors produced by pass 10 Test12= 5.53D-14 1.67D-09 XBig12= 5.25D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 471 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Tue Oct 31 18:01:55 2017, MaxMem= 16106127360 cpu: 6392.4 elap: 399.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -215.77144 -88.88033 -88.88033 -88.88032 -88.88031 Alpha occ. eigenvalues -- -88.88031 -88.88030 -24.72822 -21.03513 -21.02996 Alpha occ. eigenvalues -- -21.02996 -10.24074 -10.24074 -10.24072 -10.24017 Alpha occ. eigenvalues -- -10.24017 -10.24015 -7.95513 -7.95513 -7.95511 Alpha occ. eigenvalues -- -7.95508 -7.95508 -7.95506 -5.91762 -5.91760 Alpha occ. eigenvalues -- -5.91759 -5.91758 -5.91755 -5.91755 -5.91570 Alpha occ. eigenvalues -- -5.91570 -5.91570 -5.91569 -5.91569 -5.91569 Alpha occ. eigenvalues -- -5.91294 -5.91294 -5.91294 -5.91293 -5.91292 Alpha occ. eigenvalues -- -5.91291 -2.86553 -1.81633 -1.80359 -1.80359 Alpha occ. eigenvalues -- -0.85514 -0.85144 -0.85143 -0.76795 -0.75943 Alpha occ. eigenvalues -- -0.75942 -0.69203 -0.67202 -0.67202 -0.56769 Alpha occ. eigenvalues -- -0.54741 -0.54740 -0.50359 -0.50189 -0.50189 Alpha occ. eigenvalues -- -0.46677 -0.41272 -0.41271 -0.39970 -0.37985 Alpha occ. eigenvalues -- -0.37985 -0.37071 -0.37070 -0.37000 -0.32595 Alpha occ. eigenvalues -- -0.31085 -0.31085 -0.29436 -0.29436 -0.28386 Alpha occ. eigenvalues -- -0.27886 -0.27883 -0.27629 -0.24085 -0.24085 Alpha occ. eigenvalues -- -0.19239 Alpha virt. eigenvalues -- -0.10120 -0.06399 -0.06398 -0.05516 -0.05513 Alpha virt. eigenvalues -- -0.02382 -0.02381 -0.00761 -0.00278 0.01903 Alpha virt. eigenvalues -- 0.01904 0.02605 0.02827 0.03757 0.04273 Alpha virt. eigenvalues -- 0.04273 0.05837 0.06136 0.06137 0.07355 Alpha virt. eigenvalues -- 0.08229 0.08231 0.08747 0.08812 0.08812 Alpha virt. eigenvalues -- 0.09766 0.09849 0.09850 0.10499 0.12108 Alpha virt. eigenvalues -- 0.12109 0.12147 0.12241 0.12242 0.13245 Alpha virt. eigenvalues -- 0.13274 0.14643 0.14650 0.17080 0.17081 Alpha virt. eigenvalues -- 0.18156 0.18157 0.18343 0.18344 0.18402 Alpha virt. eigenvalues -- 0.20637 0.22564 0.24040 0.24040 0.24775 Alpha virt. eigenvalues -- 0.25253 0.25254 0.29913 0.30635 0.30636 Alpha virt. eigenvalues -- 0.30905 0.30905 0.35011 0.35013 0.35762 Alpha virt. eigenvalues -- 0.38601 0.42549 0.42551 0.42672 0.47034 Alpha virt. eigenvalues -- 0.47035 0.47067 0.47068 0.49037 0.51511 Alpha virt. eigenvalues -- 0.51513 0.52250 0.52911 0.53455 0.54011 Alpha virt. eigenvalues -- 0.54012 0.55169 0.55169 0.56474 0.56475 Alpha virt. eigenvalues -- 0.58656 0.59066 0.61754 0.61754 0.63292 Alpha virt. eigenvalues -- 0.63528 0.65378 0.65380 0.66022 0.66023 Alpha virt. eigenvalues -- 0.66908 0.69475 0.69477 0.70003 0.70345 Alpha virt. eigenvalues -- 0.70349 0.73834 0.75466 0.77289 0.77324 Alpha virt. eigenvalues -- 0.79824 0.79825 0.80294 0.82106 0.82109 Alpha virt. eigenvalues -- 0.82486 0.84549 0.84549 0.84896 0.87171 Alpha virt. eigenvalues -- 0.87173 0.87925 0.88718 0.88720 0.90744 Alpha virt. eigenvalues -- 0.90745 0.91158 0.91159 0.92223 0.93726 Alpha virt. eigenvalues -- 0.93727 0.96085 0.98575 0.98576 1.00389 Alpha virt. eigenvalues -- 1.02149 1.02149 1.05531 1.05535 1.05793 Alpha virt. eigenvalues -- 1.07016 1.07019 1.07088 1.10410 1.10621 Alpha virt. eigenvalues -- 1.10622 1.11518 1.11519 1.12047 1.17330 Alpha virt. eigenvalues -- 1.19103 1.19106 1.34076 1.36233 1.36237 Alpha virt. eigenvalues -- 1.36915 1.41523 1.43848 1.43863 1.44721 Alpha virt. eigenvalues -- 1.44723 1.48173 1.48179 1.63700 1.63700 Alpha virt. eigenvalues -- 1.64016 1.71752 1.71752 1.79524 1.88105 Alpha virt. eigenvalues -- 1.88105 1.88143 1.90492 1.90970 1.90970 Alpha virt. eigenvalues -- 2.02742 2.03656 2.03657 2.05630 2.09788 Alpha virt. eigenvalues -- 2.09791 2.28919 2.29598 2.29598 2.29826 Alpha virt. eigenvalues -- 2.32734 2.32734 2.35004 2.36546 2.39368 Alpha virt. eigenvalues -- 2.39371 2.39670 2.42193 2.42194 2.63562 Alpha virt. eigenvalues -- 2.64163 2.64163 2.68191 2.68921 2.68921 Alpha virt. eigenvalues -- 2.77818 4.87235 4.87444 4.87448 4.90686 Alpha virt. eigenvalues -- 4.90695 7.01485 7.01487 7.05045 21.84101 Alpha virt. eigenvalues -- 29.36372 29.36374 29.39618 126.99966 682.69044 Beta occ. eigenvalues -- -215.77128 -88.87787 -88.87787 -88.87786 -88.87785 Beta occ. eigenvalues -- -88.87785 -88.87784 -24.77088 -21.06865 -21.06611 Beta occ. eigenvalues -- -21.06610 -10.23904 -10.23904 -10.23902 -10.23849 Beta occ. eigenvalues -- -10.23849 -10.23847 -7.95271 -7.95271 -7.95269 Beta occ. eigenvalues -- -7.95267 -7.95266 -7.95264 -5.91590 -5.91588 Beta occ. eigenvalues -- -5.91588 -5.91586 -5.91584 -5.91583 -5.90999 Beta occ. eigenvalues -- -5.90999 -5.90999 -5.90997 -5.90997 -5.90997 Beta occ. eigenvalues -- -5.90966 -5.90966 -5.90966 -5.90965 -5.90965 Beta occ. eigenvalues -- -5.90965 -2.98324 -1.93530 -1.93096 -1.93096 Beta occ. eigenvalues -- -0.84667 -0.84305 -0.84305 -0.75716 -0.74917 Beta occ. eigenvalues -- -0.74917 -0.67917 -0.65813 -0.65813 -0.56029 Beta occ. eigenvalues -- -0.53973 -0.53972 -0.50074 -0.49853 -0.49853 Beta occ. eigenvalues -- -0.46692 -0.40471 -0.40470 -0.39705 -0.36980 Beta occ. eigenvalues -- -0.36978 -0.36579 -0.36579 -0.34920 -0.33058 Beta occ. eigenvalues -- -0.31347 -0.31347 -0.30692 -0.30681 -0.30680 Beta occ. eigenvalues -- -0.27225 -0.27006 -0.27004 -0.24958 -0.24956 Beta occ. eigenvalues -- -0.24945 Beta virt. eigenvalues -- -0.14389 -0.14388 -0.12406 -0.10703 -0.10701 Beta virt. eigenvalues -- -0.01108 -0.00943 -0.00943 0.01736 0.01898 Beta virt. eigenvalues -- 0.01975 0.01975 0.02905 0.03995 0.04351 Beta virt. eigenvalues -- 0.04351 0.05812 0.06308 0.06309 0.06949 Beta virt. eigenvalues -- 0.08331 0.08332 0.08716 0.09022 0.09022 Beta virt. eigenvalues -- 0.09863 0.09864 0.09996 0.10667 0.12309 Beta virt. eigenvalues -- 0.12324 0.12325 0.12331 0.12332 0.12381 Beta virt. eigenvalues -- 0.13412 0.14627 0.14633 0.17582 0.17583 Beta virt. eigenvalues -- 0.18146 0.18362 0.18362 0.18634 0.18634 Beta virt. eigenvalues -- 0.19793 0.22321 0.24074 0.24075 0.24232 Beta virt. eigenvalues -- 0.24233 0.24896 0.30164 0.30166 0.30227 Beta virt. eigenvalues -- 0.31260 0.31260 0.34864 0.35679 0.35681 Beta virt. eigenvalues -- 0.38892 0.42903 0.42939 0.42940 0.48014 Beta virt. eigenvalues -- 0.48015 0.48032 0.48033 0.49293 0.52086 Beta virt. eigenvalues -- 0.52088 0.52579 0.53550 0.54177 0.54836 Beta virt. eigenvalues -- 0.54836 0.55868 0.55868 0.57256 0.57256 Beta virt. eigenvalues -- 0.59367 0.60018 0.62422 0.62423 0.64211 Beta virt. eigenvalues -- 0.64533 0.66064 0.66066 0.67017 0.67018 Beta virt. eigenvalues -- 0.68178 0.70472 0.70475 0.70588 0.70897 Beta virt. eigenvalues -- 0.70900 0.73853 0.77028 0.77584 0.79114 Beta virt. eigenvalues -- 0.80526 0.80526 0.82182 0.82946 0.82949 Beta virt. eigenvalues -- 0.83599 0.84815 0.85335 0.85335 0.87186 Beta virt. eigenvalues -- 0.87188 0.88428 0.88707 0.88709 0.91174 Beta virt. eigenvalues -- 0.91175 0.91909 0.91911 0.92743 0.94091 Beta virt. eigenvalues -- 0.94092 0.96431 0.98403 0.98404 1.00136 Beta virt. eigenvalues -- 1.02987 1.02987 1.06404 1.06642 1.06647 Beta virt. eigenvalues -- 1.07223 1.07564 1.07567 1.10565 1.11347 Beta virt. eigenvalues -- 1.11349 1.11386 1.11387 1.12752 1.17708 Beta virt. eigenvalues -- 1.19973 1.19976 1.28023 1.33475 1.33480 Beta virt. eigenvalues -- 1.36935 1.41387 1.41403 1.42564 1.44739 Beta virt. eigenvalues -- 1.44739 1.48263 1.48268 1.64252 1.64252 Beta virt. eigenvalues -- 1.65022 1.68599 1.68600 1.76056 1.88968 Beta virt. eigenvalues -- 1.88968 1.89007 1.90940 1.91284 1.91284 Beta virt. eigenvalues -- 2.03394 2.03959 2.03959 2.05869 2.10145 Beta virt. eigenvalues -- 2.10148 2.26317 2.28229 2.28678 2.30455 Beta virt. eigenvalues -- 2.30455 2.30767 2.31869 2.31922 2.31926 Beta virt. eigenvalues -- 2.32640 2.32641 2.38084 2.38086 2.63691 Beta virt. eigenvalues -- 2.64279 2.64280 2.68434 2.69185 2.69186 Beta virt. eigenvalues -- 2.71639 4.76557 4.78847 4.78851 4.85196 Beta virt. eigenvalues -- 4.85205 6.93630 6.93632 6.97694 21.77791 Beta virt. eigenvalues -- 29.31083 29.31085 29.34667 126.97808 682.68636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 25.716737 -0.221303 -0.221764 -0.222029 -0.006758 -0.006643 2 S -0.221303 15.844062 -0.033498 -0.033363 0.385803 -0.001111 3 S -0.221764 -0.033498 15.845026 -0.033178 -0.001086 -0.001053 4 S -0.222029 -0.033363 -0.033178 15.845737 -0.001016 0.385675 5 C -0.006758 0.385803 -0.001086 -0.001016 5.146837 -0.000005 6 C -0.006643 -0.001111 -0.001053 0.385675 -0.000005 5.146816 7 C -0.006664 -0.001030 0.385704 -0.001128 -0.000005 -0.000005 8 C -0.006637 -0.086191 -0.006134 -0.006118 0.525690 0.000001 9 S -0.222047 0.105917 -0.010604 -0.011825 -0.086235 -0.006117 10 S -0.221326 -0.010143 -0.011286 0.105917 -0.006159 -0.086192 11 C -0.006752 -0.006155 -0.006140 -0.086234 0.000001 0.525691 12 C -0.006670 -0.006118 -0.086176 -0.006154 0.000001 0.000001 13 S -0.221728 -0.011254 0.105892 -0.010575 -0.006137 -0.006137 14 H 0.013673 0.000156 -0.060113 0.000156 -0.000000 -0.000000 15 H 0.013674 0.000615 0.008328 0.000617 -0.000000 -0.000000 16 H 0.013682 0.000619 0.000617 0.008342 -0.000000 -0.035495 17 H 0.013661 0.000159 0.000158 -0.060098 -0.000000 0.347210 18 H 0.013660 0.008324 0.000616 0.000614 -0.035490 -0.000000 19 H 0.013683 -0.060130 0.000154 0.000152 0.347209 -0.000000 7 8 9 10 11 12 1 Cr -0.006664 -0.006637 -0.222047 -0.221326 -0.006752 -0.006670 2 S -0.001030 -0.086191 0.105917 -0.010143 -0.006155 -0.006118 3 S 0.385704 -0.006134 -0.010604 -0.011286 -0.006140 -0.086176 4 S -0.001128 -0.006118 -0.011825 0.105917 -0.086234 -0.006154 5 C -0.000005 0.525690 -0.086235 -0.006159 0.000001 0.000001 6 C -0.000005 0.000001 -0.006117 -0.086192 0.525691 0.000001 7 C 5.146813 0.000001 -0.006156 -0.006114 0.000001 0.525675 8 C 0.000001 5.146815 0.385669 -0.001114 -0.000005 -0.000005 9 S -0.006156 0.385669 15.845785 -0.033347 -0.001018 -0.001128 10 S -0.006114 -0.001114 -0.033347 15.844116 0.385797 -0.001028 11 C 0.000001 -0.000005 -0.001018 0.385797 5.146836 -0.000005 12 C 0.525675 -0.000005 -0.001128 -0.001028 -0.000005 5.146815 13 S -0.086174 -0.001053 -0.033189 -0.033508 -0.001086 0.385710 14 H 0.347211 -0.000000 0.000617 0.000615 -0.000000 -0.035492 15 H -0.035492 -0.000000 0.000155 0.000156 -0.000000 0.347211 16 H -0.000000 -0.000000 0.000152 -0.060129 0.347209 -0.000000 17 H -0.000000 -0.000000 0.000614 0.008325 -0.035490 -0.000000 18 H -0.000000 0.347210 -0.060097 0.000159 -0.000000 -0.000000 19 H -0.000000 -0.035495 0.008343 0.000619 -0.000000 -0.000000 13 14 15 16 17 18 1 Cr -0.221728 0.013673 0.013674 0.013682 0.013661 0.013660 2 S -0.011254 0.000156 0.000615 0.000619 0.000159 0.008324 3 S 0.105892 -0.060113 0.008328 0.000617 0.000158 0.000616 4 S -0.010575 0.000156 0.000617 0.008342 -0.060098 0.000614 5 C -0.006137 -0.000000 -0.000000 -0.000000 -0.000000 -0.035490 6 C -0.006137 -0.000000 -0.000000 -0.035495 0.347210 -0.000000 7 C -0.086174 0.347211 -0.035492 -0.000000 -0.000000 -0.000000 8 C -0.001053 -0.000000 -0.000000 -0.000000 -0.000000 0.347210 9 S -0.033189 0.000617 0.000155 0.000152 0.000614 -0.060097 10 S -0.033508 0.000615 0.000156 -0.060129 0.008325 0.000159 11 C -0.001086 -0.000000 -0.000000 0.347209 -0.035490 -0.000000 12 C 0.385710 -0.035492 0.347211 -0.000000 -0.000000 -0.000000 13 S 15.844938 0.008327 -0.060115 0.000154 0.000616 0.000158 14 H 0.008327 0.517916 -0.002552 -0.000000 -0.000000 -0.000000 15 H -0.060115 -0.002552 0.517917 -0.000000 -0.000000 -0.000000 16 H 0.000154 -0.000000 -0.000000 0.517917 -0.002552 -0.000000 17 H 0.000616 -0.000000 -0.000000 -0.002552 0.517913 -0.000000 18 H 0.000158 -0.000000 -0.000000 -0.000000 -0.000000 0.517913 19 H 0.000617 -0.000000 -0.000000 -0.000000 -0.000000 -0.002552 19 1 Cr 0.013683 2 S -0.060130 3 S 0.000154 4 S 0.000152 5 C 0.347209 6 C -0.000000 7 C -0.000000 8 C -0.035495 9 S 0.008343 10 S 0.000619 11 C -0.000000 12 C -0.000000 13 S 0.000617 14 H -0.000000 15 H -0.000000 16 H -0.000000 17 H -0.000000 18 H -0.002552 19 H 0.517917 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cr -4.057631 0.184311 0.184081 0.184131 -0.011160 -0.011166 2 S 0.184311 0.383701 -0.020492 -0.020473 -0.059029 -0.000888 3 S 0.184081 -0.020492 0.383982 -0.020408 -0.000892 -0.000891 4 S 0.184131 -0.020473 -0.020408 0.383872 -0.000893 -0.059007 5 C -0.011160 -0.059029 -0.000892 -0.000893 0.130600 -0.000005 6 C -0.011166 -0.000888 -0.000891 -0.059007 -0.000005 0.130566 7 C -0.011148 -0.000892 -0.059038 -0.000894 -0.000005 -0.000005 8 C -0.011166 -0.003239 -0.000467 -0.000469 0.048265 -0.000002 9 S 0.184139 -0.034677 -0.010425 -0.010368 -0.003226 -0.000470 10 S 0.184319 -0.010447 -0.010353 -0.034677 -0.000463 -0.003238 11 C -0.011160 -0.000463 -0.000468 -0.003227 -0.000003 0.048265 12 C -0.011148 -0.000467 -0.003238 -0.000469 -0.000002 -0.000003 13 S 0.184104 -0.010354 -0.034633 -0.010425 -0.000469 -0.000466 14 H 0.003148 0.000389 -0.003774 0.000390 0.000000 0.000000 15 H 0.003148 0.000089 -0.002297 0.000088 0.000000 0.000000 16 H 0.003149 0.000087 0.000089 -0.002301 0.000000 -0.002800 17 H 0.003154 0.000388 0.000389 -0.003780 0.000000 0.001979 18 H 0.003154 -0.002295 0.000088 0.000090 -0.002801 0.000000 19 H 0.003148 -0.003768 0.000390 0.000390 0.001977 0.000000 7 8 9 10 11 12 1 Cr -0.011148 -0.011166 0.184139 0.184319 -0.011160 -0.011148 2 S -0.000892 -0.003239 -0.034677 -0.010447 -0.000463 -0.000467 3 S -0.059038 -0.000467 -0.010425 -0.010353 -0.000468 -0.003238 4 S -0.000894 -0.000469 -0.010368 -0.034677 -0.003227 -0.000469 5 C -0.000005 0.048265 -0.003226 -0.000463 -0.000003 -0.000002 6 C -0.000005 -0.000002 -0.000470 -0.003238 0.048265 -0.000003 7 C 0.130619 -0.000003 -0.000468 -0.000468 -0.000002 0.048276 8 C -0.000003 0.130565 -0.059006 -0.000888 -0.000005 -0.000005 9 S -0.000468 -0.059006 0.383875 -0.020474 -0.000893 -0.000894 10 S -0.000468 -0.000888 -0.020474 0.383700 -0.059028 -0.000892 11 C -0.000002 -0.000005 -0.000893 -0.059028 0.130597 -0.000005 12 C 0.048276 -0.000005 -0.000894 -0.000892 -0.000005 0.130620 13 S -0.003238 -0.000891 -0.020415 -0.020499 -0.000892 -0.059039 14 H 0.001978 0.000000 0.000088 0.000089 0.000000 -0.002802 15 H -0.002802 0.000000 0.000390 0.000390 0.000000 0.001978 16 H 0.000000 0.000000 0.000390 -0.003768 0.001977 0.000000 17 H 0.000000 0.000000 0.000090 -0.002295 -0.002801 0.000000 18 H 0.000000 0.001979 -0.003780 0.000388 0.000000 0.000000 19 H 0.000000 -0.002800 -0.002301 0.000087 0.000000 0.000000 13 14 15 16 17 18 1 Cr 0.184104 0.003148 0.003148 0.003149 0.003154 0.003154 2 S -0.010354 0.000389 0.000089 0.000087 0.000388 -0.002295 3 S -0.034633 -0.003774 -0.002297 0.000089 0.000389 0.000088 4 S -0.010425 0.000390 0.000088 -0.002301 -0.003780 0.000090 5 C -0.000469 0.000000 0.000000 0.000000 0.000000 -0.002801 6 C -0.000466 0.000000 0.000000 -0.002800 0.001979 0.000000 7 C -0.003238 0.001978 -0.002802 0.000000 0.000000 0.000000 8 C -0.000891 0.000000 0.000000 0.000000 0.000000 0.001979 9 S -0.020415 0.000088 0.000390 0.000390 0.000090 -0.003780 10 S -0.020499 0.000089 0.000390 -0.003768 -0.002295 0.000388 11 C -0.000892 0.000000 0.000000 0.001977 -0.002801 0.000000 12 C -0.059039 -0.002802 0.001978 0.000000 0.000000 0.000000 13 S 0.383968 -0.002297 -0.003773 0.000390 0.000088 0.000389 14 H -0.002297 -0.000574 0.000009 0.000000 -0.000000 0.000000 15 H -0.003773 0.000009 -0.000574 -0.000000 0.000000 -0.000000 16 H 0.000390 0.000000 -0.000000 -0.000578 0.000009 -0.000000 17 H 0.000088 -0.000000 0.000000 0.000009 -0.000575 0.000000 18 H 0.000389 0.000000 -0.000000 -0.000000 0.000000 -0.000575 19 H 0.000089 -0.000000 0.000000 0.000000 -0.000000 0.000009 19 1 Cr 0.003148 2 S -0.003768 3 S 0.000390 4 S 0.000390 5 C 0.001977 6 C 0.000000 7 C 0.000000 8 C -0.002800 9 S -0.002301 10 S 0.000087 11 C 0.000000 12 C 0.000000 13 S 0.000089 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000000 18 H 0.000009 19 H -0.000578 Mulliken charges and spin densities: 1 2 1 Cr -0.428451 -3.000593 2 S 0.124643 0.401482 3 S 0.124539 0.401642 4 S 0.124509 0.401568 5 C -0.262652 0.101894 6 C -0.262636 0.101869 7 C -0.262637 0.101910 8 C -0.262635 0.101868 9 S 0.124508 0.401572 10 S 0.124642 0.401483 11 C -0.262651 0.101892 12 C -0.262638 0.101909 13 S 0.124546 0.401638 14 H 0.209487 -0.003355 15 H 0.209487 -0.003355 16 H 0.209484 -0.003357 17 H 0.209485 -0.003355 18 H 0.209485 -0.003355 19 H 0.209484 -0.003357 Sum of Mulliken charges = -0.00000 -0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.428451 -3.000593 2 S 0.124643 0.401482 3 S 0.124539 0.401642 4 S 0.124509 0.401568 5 C -0.053168 0.098537 6 C -0.053150 0.098514 7 C -0.053150 0.098554 8 C -0.053150 0.098514 9 S 0.124508 0.401572 10 S 0.124642 0.401483 11 C -0.053167 0.098535 12 C -0.053151 0.098554 13 S 0.124546 0.401638 APT charges: 1 1 Cr 0.072509 2 S -0.017445 3 S -0.017657 4 S -0.017543 5 C -0.043953 6 C -0.043856 7 C -0.043826 8 C -0.043853 9 S -0.017546 10 S -0.017447 11 C -0.043951 12 C -0.043831 13 S -0.017652 14 H 0.049342 15 H 0.049342 16 H 0.049338 17 H 0.049346 18 H 0.049346 19 H 0.049339 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cr 0.072509 2 S -0.017445 3 S -0.017657 4 S -0.017543 5 C 0.005385 6 C 0.005489 7 C 0.005517 8 C 0.005492 9 S -0.017546 10 S -0.017447 11 C 0.005387 12 C 0.005511 13 S -0.017652 Electronic spatial extent (au): = 645948.7535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= -0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.6358 YY= -114.0897 ZZ= -134.1463 XY= -0.0099 XZ= -9.5893 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6548 YY= 8.2009 ZZ= -11.8557 XY= -0.0099 XZ= -9.5893 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7221.3804 YYY= -8965.8666 ZZZ= 1809.5685 XYY= -2314.8573 XXY= -3041.0860 XXZ= 144.3225 XZZ= -2635.5956 YZZ= -3481.0116 YYZ= 513.0160 XYZ= -272.0443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294883.3964 YYYY= -471617.9966 ZZZZ= -17928.8298 XXXY= -185103.0549 XXXZ= 20668.1216 YYYX= -181916.3417 YYYZ= 40315.3501 ZZZX= 36208.0565 ZZZY= 46957.0303 XXYY= -125513.2461 XXZZ= -54703.0141 YYZZ= -93238.4017 XXYZ= 2632.8930 YYXZ= 2751.0301 ZZXY= -68182.8381 N-N= 1.961119821412D+03 E-N=-1.262020089670D+04 KE= 3.658339648011D+03 Exact polarizability: 246.185 0.000 248.678 -5.324 0.002 237.514 Approx polarizability: 467.757 0.000 441.086 55.613 0.002 557.523 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) 0.19383 -24.53562 -8.75492 -8.18420 2 S(33) 0.07757 13.32201 4.75362 4.44374 3 S(33) 0.07761 13.32769 4.75565 4.44564 4 S(33) 0.07758 13.32312 4.75402 4.44411 5 C(13) 0.00985 5.53671 1.97564 1.84685 6 C(13) 0.00984 5.53345 1.97447 1.84576 7 C(13) 0.00985 5.53775 1.97601 1.84719 8 C(13) 0.00984 5.53355 1.97451 1.84579 9 S(33) 0.07758 13.32340 4.75412 4.44421 10 S(33) 0.07757 13.32204 4.75364 4.44376 11 C(13) 0.00985 5.53664 1.97561 1.84682 12 C(13) 0.00985 5.53794 1.97607 1.84726 13 S(33) 0.07761 13.32781 4.75569 4.44568 14 H(1) -0.00018 -0.40331 -0.14391 -0.13453 15 H(1) -0.00018 -0.40332 -0.14392 -0.13453 16 H(1) -0.00018 -0.40536 -0.14464 -0.13522 17 H(1) -0.00018 -0.40346 -0.14396 -0.13458 18 H(1) -0.00018 -0.40328 -0.14390 -0.13452 19 H(1) -0.00018 -0.40550 -0.14469 -0.13526 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.082156 -0.186427 0.268583 2 Atom -0.465926 0.664799 -0.198873 3 Atom 0.784951 -0.576492 -0.208459 4 Atom 0.013112 0.662872 -0.675984 5 Atom -0.035264 0.094882 -0.059618 6 Atom -0.040373 0.094825 -0.054452 7 Atom 0.117370 -0.095286 -0.022084 8 Atom -0.040357 0.094806 -0.054448 9 Atom 0.013374 0.662504 -0.675878 10 Atom -0.466252 0.665130 -0.198879 11 Atom -0.035274 0.094898 -0.059624 12 Atom 0.117366 -0.095286 -0.022080 13 Atom 0.785034 -0.576469 -0.208565 14 Atom -0.001296 -0.000647 0.001943 15 Atom -0.001296 -0.000646 0.001942 16 Atom -0.006096 -0.001846 0.007942 17 Atom 0.005463 -0.001857 -0.003607 18 Atom 0.005461 -0.001855 -0.003606 19 Atom -0.006097 -0.001844 0.007941 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000004 0.217323 0.000005 2 Atom -0.721306 -0.324377 0.149387 3 Atom 0.151750 -0.612979 0.320686 4 Atom 0.569472 0.061072 -0.469998 5 Atom -0.098083 -0.010067 0.049262 6 Atom 0.099730 -0.014245 -0.045827 7 Atom -0.001681 -0.085824 -0.003436 8 Atom -0.099740 -0.014252 0.045827 9 Atom -0.569633 0.060921 0.470166 10 Atom 0.721097 -0.324270 -0.149385 11 Atom 0.098075 -0.010058 -0.049252 12 Atom 0.001702 -0.085826 0.003425 13 Atom -0.151357 -0.612926 -0.320866 14 Atom 0.003694 0.002005 0.007742 15 Atom -0.003695 0.002005 -0.007742 16 Atom 0.001219 -0.003132 0.004170 17 Atom -0.002469 0.006204 -0.003569 18 Atom 0.002470 0.006204 0.003569 19 Atom -0.001219 -0.003132 -0.004171 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1864 5.634 2.010 1.879 -0.0039 1.0000 0.0019 1 Cr(53) Bbb -0.1860 5.622 2.006 1.875 0.9022 0.0043 -0.4313 Bcc 0.3725 -11.256 -4.016 -3.754 0.4313 0.0000 0.9022 Baa -0.8951 -36.696 -13.094 -12.241 0.8697 0.3710 0.3256 2 S(33) Bbb -0.1820 -7.461 -2.662 -2.489 -0.2020 -0.3344 0.9205 Bcc 1.0770 44.157 15.756 14.729 -0.4504 0.8663 0.2159 Baa -0.8954 -36.710 -13.099 -12.245 -0.2874 0.7437 -0.6036 3 S(33) Bbb -0.1818 -7.454 -2.660 -2.486 0.3206 0.6685 0.6711 Bcc 1.0772 44.165 15.759 14.732 0.9026 -0.0007 -0.4305 Baa -0.8952 -36.702 -13.096 -12.243 -0.2928 0.3727 0.8806 4 S(33) Bbb -0.1818 -7.454 -2.660 -2.486 0.8431 -0.3338 0.4216 Bcc 1.0770 44.156 15.756 14.729 0.4510 0.8659 -0.2164 Baa -0.0957 -12.846 -4.584 -4.285 0.7265 0.4966 -0.4749 5 C(13) Bbb -0.0625 -8.384 -2.992 -2.797 0.5190 0.0565 0.8529 Bcc 0.1582 21.230 7.575 7.082 -0.4504 0.8661 0.2167 Baa -0.0957 -12.844 -4.583 -4.284 0.8262 -0.4965 -0.2662 6 C(13) Bbb -0.0625 -8.383 -2.991 -2.796 0.3382 0.0592 0.9392 Bcc 0.1582 21.227 7.574 7.080 0.4505 0.8660 -0.2168 Baa -0.0957 -12.846 -4.584 -4.285 0.0499 0.9933 0.1045 7 C(13) Bbb -0.0625 -8.385 -2.992 -2.797 0.4269 -0.1158 0.8969 Bcc 0.1582 21.232 7.576 7.082 0.9029 -0.0002 -0.4298 Baa -0.0957 -12.844 -4.583 -4.284 0.8262 0.4966 -0.2661 8 C(13) Bbb -0.0625 -8.383 -2.991 -2.796 0.3381 -0.0592 0.9392 Bcc 0.1582 21.226 7.574 7.080 -0.4506 0.8660 0.2168 Baa -0.8952 -36.703 -13.097 -12.243 -0.2928 -0.3728 0.8805 9 S(33) Bbb -0.1818 -7.453 -2.660 -2.486 0.8430 0.3339 0.4217 Bcc 1.0770 44.156 15.756 14.729 -0.4512 0.8657 0.2165 Baa -0.8951 -36.697 -13.094 -12.241 0.8698 -0.3708 0.3256 10 S(33) Bbb -0.1820 -7.460 -2.662 -2.489 -0.2020 0.3343 0.9206 Bcc 1.0770 44.157 15.756 14.729 0.4502 0.8664 -0.2159 Baa -0.0957 -12.845 -4.584 -4.285 0.7265 -0.4965 -0.4750 11 C(13) Bbb -0.0625 -8.384 -2.992 -2.797 0.5190 -0.0565 0.8529 Bcc 0.1582 21.230 7.575 7.081 0.4503 0.8662 -0.2166 Baa -0.0957 -12.846 -4.584 -4.285 -0.0500 0.9933 -0.1045 12 C(13) Bbb -0.0625 -8.385 -2.992 -2.797 0.4269 0.1158 0.8969 Bcc 0.1582 21.232 7.576 7.082 0.9029 0.0003 -0.4298 Baa -0.8954 -36.710 -13.099 -12.245 0.2872 0.7437 0.6037 13 S(33) Bbb -0.1818 -7.455 -2.660 -2.487 0.3207 -0.6685 0.6710 Bcc 1.0772 44.165 15.759 14.732 0.9026 0.0009 -0.4305 Baa -0.0076 -4.073 -1.453 -1.358 -0.2716 0.7754 -0.5701 14 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.9026 -0.0003 -0.4305 Bcc 0.0099 5.275 1.882 1.760 0.3340 0.6315 0.6998 Baa -0.0076 -4.073 -1.453 -1.358 0.2718 0.7754 0.5700 15 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.9025 0.0003 -0.4307 Bcc 0.0099 5.275 1.882 1.760 0.3341 -0.6315 0.6997 Baa -0.0076 -4.072 -1.453 -1.358 0.8784 -0.3871 0.2803 16 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 0.4506 0.8662 -0.2159 Bcc 0.0099 5.273 1.882 1.759 -0.1592 0.3160 0.9353 Baa -0.0076 -4.071 -1.453 -1.358 -0.3338 0.3882 0.8590 17 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 0.4510 0.8660 -0.2162 Bcc 0.0099 5.272 1.881 1.759 0.8278 -0.3152 0.4641 Baa -0.0076 -4.071 -1.453 -1.358 -0.3339 -0.3881 0.8590 18 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 -0.4510 0.8660 0.2159 Bcc 0.0099 5.272 1.881 1.759 0.8277 0.3154 0.4642 Baa -0.0076 -4.072 -1.453 -1.358 0.8785 0.3869 0.2803 19 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 -0.4505 0.8662 0.2161 Bcc 0.0099 5.274 1.882 1.759 -0.1592 -0.3161 0.9353 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Oct 31 18:01:56 2017, MaxMem= 16106127360 cpu: 11.1 elap: 0.8 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Tue Oct 31 18:01:57 2017, MaxMem= 16106127360 cpu: 9.5 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 31 18:01:57 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Oct 31 18:06:09 2017, MaxMem= 16106127360 cpu: 4028.7 elap: 251.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 4.19271419D-06-1.99242721D-04-3.39543021D-06 Polarizability= 2.46185399D+02 3.67834583D-04 2.48677945D+02 -5.32408830D+00 1.58006618D-03 2.37514211D+02 Full mass-weighted force constant matrix: Low frequencies --- -86.5526 -77.2535 -1.7831 -0.9331 0.0033 0.0036 Low frequencies --- 0.0043 4.8578 69.6290 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.3985231 17.7128804 11.9539777 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 -- -86.5525 -77.2534 69.6287 Red. masses -- 23.7571 7.3115 4.7238 Frc consts -- 0.1049 0.0257 0.0135 IR Inten -- 0.0000 0.0000 2.4439 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.00 0.03 2 16 -0.15 0.30 0.07 -0.07 0.13 0.03 -0.04 -0.01 0.02 3 16 0.31 0.00 -0.15 0.13 0.00 -0.06 -0.02 -0.00 0.01 4 16 -0.15 -0.30 0.07 -0.07 -0.13 0.03 -0.04 0.02 0.02 5 6 -0.05 0.10 0.02 0.08 -0.16 -0.04 0.03 -0.15 -0.02 6 6 -0.05 -0.10 0.02 0.08 0.16 -0.04 0.03 0.16 -0.02 7 6 0.10 0.00 -0.05 -0.17 0.00 0.08 0.28 -0.00 -0.13 8 6 0.05 -0.10 -0.02 0.08 -0.16 -0.04 0.03 -0.16 -0.02 9 16 0.15 -0.30 -0.07 -0.07 0.13 0.03 -0.04 -0.02 0.02 10 16 0.15 0.30 -0.07 -0.07 -0.13 0.03 -0.04 0.01 0.02 11 6 0.05 0.10 -0.02 0.08 0.16 -0.04 0.03 0.16 -0.02 12 6 -0.10 0.00 0.05 -0.17 -0.00 0.08 0.28 0.00 -0.13 13 16 -0.31 0.00 0.15 0.13 -0.00 -0.06 -0.02 0.00 0.01 14 1 0.17 0.00 -0.08 -0.30 0.00 0.14 0.43 -0.00 -0.20 15 1 -0.17 0.00 0.08 -0.30 -0.00 0.14 0.43 0.00 -0.20 16 1 0.09 0.16 -0.04 0.15 0.29 -0.07 0.07 0.23 -0.04 17 1 -0.08 -0.16 0.04 0.15 0.29 -0.07 0.07 0.23 -0.03 18 1 0.08 -0.16 -0.04 0.15 -0.29 -0.07 0.07 -0.23 -0.03 19 1 -0.09 0.16 0.04 0.15 -0.29 -0.07 0.07 -0.23 -0.04 4 5 6 A A A Frequencies -- 69.7152 81.9905 82.2043 Red. masses -- 4.7252 16.1209 16.1180 Frc consts -- 0.0135 0.0639 0.0642 IR Inten -- 2.4503 0.0004 0.0006 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 16 -0.01 -0.03 0.01 0.18 -0.25 -0.01 0.01 0.17 0.13 3 16 -0.00 -0.06 -0.00 -0.06 0.05 -0.12 -0.31 0.00 0.15 4 16 0.01 -0.03 -0.01 -0.13 -0.25 0.14 -0.10 -0.17 -0.09 5 6 -0.14 0.22 0.07 0.11 -0.11 0.06 0.06 0.07 0.16 6 6 0.14 0.22 -0.07 -0.02 -0.10 0.12 -0.10 -0.08 -0.14 7 6 -0.00 -0.05 0.00 -0.08 0.02 -0.18 -0.13 0.00 0.06 8 6 -0.14 0.22 0.07 -0.02 0.10 0.12 0.10 -0.08 0.14 9 16 -0.01 -0.03 0.01 -0.13 0.25 0.14 0.10 -0.17 0.09 10 16 0.01 -0.03 -0.01 0.18 0.25 -0.01 -0.01 0.17 -0.13 11 6 0.14 0.22 -0.07 0.11 0.11 0.06 -0.06 0.07 -0.16 12 6 0.00 -0.05 -0.00 -0.08 -0.02 -0.18 0.13 0.00 -0.06 13 16 0.00 -0.06 0.00 -0.06 -0.05 -0.12 0.31 0.00 -0.15 14 1 -0.00 -0.05 0.00 -0.09 0.04 -0.20 -0.26 0.00 0.12 15 1 0.00 -0.05 -0.00 -0.09 -0.04 -0.20 0.26 0.00 -0.12 16 1 0.21 0.35 -0.10 0.18 0.21 0.04 -0.05 0.13 -0.19 17 1 0.21 0.34 -0.10 -0.08 -0.20 0.16 -0.13 -0.15 -0.15 18 1 -0.21 0.34 0.10 -0.08 0.20 0.16 0.13 -0.15 0.15 19 1 -0.21 0.35 0.10 0.18 -0.21 0.04 0.05 0.13 0.19 7 8 9 A A A Frequencies -- 145.1706 163.3903 163.5351 Red. masses -- 11.5339 20.2195 20.2350 Frc consts -- 0.1432 0.3180 0.3188 IR Inten -- 4.1732 0.1659 0.1657 Atom AN X Y Z X Y Z X Y Z 1 24 0.10 -0.00 0.20 0.00 0.08 -0.00 -0.07 0.00 0.03 2 16 -0.13 -0.09 0.07 0.23 -0.23 -0.09 -0.07 -0.25 -0.01 3 16 0.00 0.17 0.01 -0.02 0.20 -0.04 0.34 0.00 -0.16 4 16 0.14 -0.09 -0.06 -0.21 -0.23 0.13 -0.04 0.25 0.06 5 6 -0.13 -0.04 -0.12 0.06 0.12 -0.03 -0.18 -0.07 0.08 6 6 -0.01 -0.04 -0.18 -0.06 0.12 0.03 -0.18 0.07 0.09 7 6 -0.07 0.08 -0.15 -0.00 0.23 -0.00 -0.07 0.00 0.03 8 6 -0.01 0.04 -0.18 0.06 0.12 -0.03 -0.18 -0.07 0.09 9 16 0.14 0.09 -0.06 0.21 -0.23 -0.13 -0.04 -0.25 0.06 10 16 -0.13 0.09 0.07 -0.23 -0.23 0.09 -0.07 0.25 -0.01 11 6 -0.13 0.04 -0.12 -0.06 0.12 0.03 -0.18 0.07 0.08 12 6 -0.07 -0.08 -0.15 0.00 0.23 0.00 -0.07 -0.00 0.03 13 16 0.00 -0.17 0.01 0.02 0.20 0.04 0.34 -0.00 -0.16 14 1 -0.12 0.14 -0.25 0.01 0.22 0.02 -0.18 0.00 0.08 15 1 -0.12 -0.14 -0.25 -0.01 0.22 -0.02 -0.18 -0.00 0.08 16 1 -0.23 0.07 -0.19 -0.01 0.20 0.01 -0.19 0.01 0.11 17 1 -0.01 -0.07 -0.30 -0.01 0.20 -0.01 -0.20 0.01 0.08 18 1 -0.01 0.07 -0.30 0.01 0.20 0.01 -0.20 -0.01 0.08 19 1 -0.23 -0.07 -0.19 0.01 0.20 -0.01 -0.19 -0.01 0.11 10 11 12 A A A Frequencies -- 195.9014 206.0544 206.0959 Red. masses -- 14.9568 18.9866 18.9830 Frc consts -- 0.3382 0.4750 0.4751 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 16 -0.18 -0.12 0.09 -0.09 -0.04 0.20 0.10 0.16 -0.31 3 16 0.00 0.24 0.01 -0.12 -0.32 -0.25 -0.05 -0.00 0.02 4 16 0.19 -0.12 -0.08 0.20 -0.04 0.05 0.31 -0.16 0.12 5 6 -0.18 -0.12 0.09 -0.06 -0.03 0.03 0.10 0.07 -0.05 6 6 0.18 -0.12 -0.08 0.06 -0.03 -0.03 0.10 -0.07 -0.05 7 6 0.00 0.23 0.00 -0.00 -0.15 0.00 -0.01 -0.00 0.01 8 6 -0.18 -0.12 0.08 0.06 0.03 -0.03 -0.10 -0.07 0.05 9 16 -0.19 -0.12 0.08 0.21 0.04 0.06 -0.31 -0.16 -0.12 10 16 0.18 -0.12 -0.09 -0.09 0.04 0.19 -0.10 0.17 0.32 11 6 0.18 -0.12 -0.09 -0.06 0.03 0.03 -0.10 0.07 0.05 12 6 -0.00 0.23 -0.00 -0.00 0.15 0.00 0.01 0.00 -0.01 13 16 -0.00 0.24 -0.01 -0.12 0.32 -0.25 0.05 0.00 -0.03 14 1 -0.00 0.24 0.00 0.09 -0.28 0.20 -0.01 -0.00 0.01 15 1 -0.00 0.24 -0.00 0.09 0.28 0.20 0.01 0.00 -0.00 16 1 0.19 -0.12 -0.09 -0.16 0.06 -0.04 -0.27 0.13 -0.08 17 1 0.19 -0.12 -0.09 0.07 -0.06 -0.15 0.10 -0.13 -0.26 18 1 -0.19 -0.12 0.09 0.07 0.06 -0.16 -0.10 -0.13 0.26 19 1 -0.18 -0.12 0.09 -0.16 -0.06 -0.04 0.27 0.12 0.08 13 14 15 A A A Frequencies -- 265.3877 265.4040 274.0875 Red. masses -- 25.0588 25.0624 24.5855 Frc consts -- 1.0399 1.0401 1.0882 IR Inten -- 1.2684 1.2674 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 -0.09 -0.00 -0.08 -0.00 0.04 0.00 -0.00 0.00 2 16 0.05 0.02 0.24 0.14 -0.06 0.39 0.11 -0.02 0.33 3 16 -0.21 -0.07 -0.43 0.05 -0.00 -0.02 0.15 0.05 0.31 4 16 0.15 0.02 0.19 -0.22 0.05 -0.36 0.19 -0.02 0.29 5 6 0.10 0.03 -0.04 0.14 0.10 -0.05 0.13 0.08 -0.05 6 6 -0.09 0.03 0.05 0.13 -0.10 -0.07 -0.12 0.08 0.07 7 6 -0.01 0.21 -0.01 -0.03 -0.00 0.01 0.01 -0.15 0.01 8 6 0.09 0.03 -0.05 0.13 0.10 -0.07 0.12 0.08 -0.07 9 16 -0.15 0.02 -0.19 -0.22 -0.05 -0.36 -0.19 -0.02 -0.29 10 16 -0.05 0.02 -0.24 0.14 0.06 0.39 -0.11 -0.02 -0.33 11 6 -0.10 0.03 0.04 0.14 -0.10 -0.05 -0.13 0.08 0.05 12 6 0.01 0.21 0.01 -0.03 0.00 0.01 -0.01 -0.15 -0.01 13 16 0.21 -0.07 0.43 0.05 0.00 -0.02 -0.15 0.05 -0.31 14 1 0.09 0.08 0.18 -0.03 -0.00 0.01 -0.06 -0.06 -0.13 15 1 -0.09 0.08 -0.18 -0.03 0.00 0.01 0.06 -0.06 0.13 16 1 0.00 -0.00 0.11 -0.03 -0.05 -0.18 0.02 0.03 0.15 17 1 -0.09 -0.00 -0.07 0.12 -0.05 0.13 -0.11 0.03 -0.11 18 1 0.09 -0.00 0.07 0.12 0.05 0.13 0.11 0.03 0.11 19 1 -0.00 -0.00 -0.11 -0.03 0.05 -0.18 -0.02 0.03 -0.15 16 17 18 A A A Frequencies -- 299.1100 299.2157 315.3293 Red. masses -- 36.6519 36.6308 27.9245 Frc consts -- 1.9320 1.9323 1.6359 IR Inten -- 0.0309 0.0325 11.3243 Atom AN X Y Z X Y Z X Y Z 1 24 0.66 0.00 -0.32 -0.00 0.73 0.00 0.24 -0.00 0.51 2 16 -0.16 -0.07 0.15 -0.05 -0.13 0.06 0.08 0.09 -0.20 3 16 -0.08 -0.00 0.04 -0.03 -0.25 -0.07 -0.06 -0.18 -0.13 4 16 -0.22 0.07 0.03 0.08 -0.13 0.00 -0.20 0.09 -0.07 5 6 -0.11 -0.10 0.06 -0.09 -0.01 0.05 0.06 0.05 -0.06 6 6 -0.12 0.10 0.04 0.09 -0.01 -0.04 -0.09 0.05 0.01 7 6 0.04 -0.00 -0.02 -0.01 -0.18 -0.01 -0.01 -0.09 -0.03 8 6 -0.12 -0.10 0.04 -0.09 -0.01 0.04 -0.09 -0.05 0.01 9 16 -0.22 -0.07 0.03 -0.08 -0.13 -0.00 -0.20 -0.09 -0.07 10 16 -0.16 0.07 0.15 0.05 -0.13 -0.07 0.08 -0.09 -0.20 11 6 -0.11 0.10 0.06 0.09 -0.01 -0.05 0.06 -0.05 -0.06 12 6 0.04 -0.00 -0.02 0.00 -0.18 0.01 -0.01 0.09 -0.03 13 16 -0.08 -0.00 0.04 0.03 -0.25 0.07 -0.06 0.18 -0.13 14 1 0.02 -0.00 -0.01 0.01 -0.20 0.02 0.05 -0.19 0.11 15 1 0.02 -0.00 -0.01 -0.01 -0.20 -0.02 0.05 0.19 0.11 16 1 -0.14 0.10 0.05 0.09 -0.04 -0.03 0.20 -0.09 0.04 17 1 -0.13 0.10 0.08 0.08 -0.04 -0.05 -0.09 0.09 0.18 18 1 -0.13 -0.10 0.08 -0.08 -0.04 0.05 -0.09 -0.09 0.18 19 1 -0.14 -0.10 0.05 -0.09 -0.03 0.03 0.20 0.09 0.04 19 20 21 A A A Frequencies -- 370.5520 397.2696 397.3036 Red. masses -- 3.1146 3.3496 3.3491 Frc consts -- 0.2520 0.3115 0.3115 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 16 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.02 0.04 0.01 3 16 0.03 -0.00 -0.01 0.05 -0.00 -0.02 0.00 0.00 0.00 4 16 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.02 0.04 -0.01 5 6 0.08 -0.15 -0.04 -0.05 0.11 0.02 0.10 -0.19 -0.05 6 6 0.08 0.15 -0.04 -0.05 -0.11 0.03 -0.10 -0.19 0.05 7 6 -0.16 -0.00 0.07 -0.23 -0.00 0.11 0.00 0.00 0.00 8 6 -0.08 0.15 0.04 0.05 -0.11 -0.03 -0.10 0.19 0.05 9 16 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.02 -0.04 -0.01 10 16 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.01 11 6 -0.08 -0.15 0.04 0.05 0.11 -0.02 0.10 0.19 -0.05 12 6 0.16 -0.00 -0.07 0.23 0.00 -0.11 0.00 -0.00 0.00 13 16 -0.03 -0.00 0.01 -0.05 -0.00 0.02 0.00 -0.00 0.00 14 1 -0.33 -0.00 0.16 -0.47 -0.00 0.22 0.00 0.01 0.00 15 1 0.33 0.00 -0.16 0.47 0.00 -0.22 0.00 -0.01 0.00 16 1 -0.17 -0.32 0.08 0.11 0.23 -0.05 0.20 0.39 -0.10 17 1 0.17 0.32 -0.08 -0.11 -0.23 0.06 -0.20 -0.39 0.10 18 1 -0.17 0.32 0.08 0.11 -0.23 -0.06 -0.20 0.39 0.10 19 1 0.17 -0.32 -0.08 -0.11 0.23 0.05 0.20 -0.39 -0.10 22 23 24 A A A Frequencies -- 607.0993 607.1258 620.5370 Red. masses -- 9.0456 9.0456 9.1697 Frc consts -- 1.9643 1.9645 2.0804 IR Inten -- 0.0000 0.0000 4.0515 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.03 2 16 0.07 0.02 0.05 -0.11 -0.04 -0.09 -0.09 -0.03 -0.07 3 16 -0.06 0.09 -0.13 0.00 -0.00 -0.00 -0.04 0.06 -0.09 4 16 -0.00 0.02 0.08 -0.00 0.04 0.14 0.00 -0.03 -0.12 5 6 0.01 0.06 -0.19 -0.02 -0.09 0.34 -0.02 -0.08 0.27 6 6 -0.15 0.06 -0.12 -0.27 0.09 -0.20 0.22 -0.08 0.16 7 6 0.15 0.21 0.31 -0.01 -0.00 0.00 0.10 0.15 0.22 8 6 -0.15 -0.06 -0.12 0.28 0.09 0.20 0.22 0.08 0.16 9 16 -0.00 -0.02 0.08 0.00 0.04 -0.14 0.00 0.03 -0.12 10 16 0.07 -0.02 0.05 0.11 -0.04 0.08 -0.09 0.03 -0.07 11 6 0.01 -0.06 -0.19 0.02 -0.09 -0.34 -0.02 0.08 0.27 12 6 0.15 -0.21 0.31 0.01 0.00 -0.00 0.10 -0.15 0.22 13 16 -0.06 -0.09 -0.13 -0.00 0.00 0.00 -0.04 -0.06 -0.09 14 1 0.12 0.25 0.25 0.01 -0.00 -0.01 0.08 0.18 0.18 15 1 0.12 -0.25 0.25 -0.01 0.00 0.01 0.08 -0.18 0.18 16 1 0.04 -0.05 -0.18 0.06 -0.11 -0.30 -0.05 0.09 0.24 17 1 -0.16 0.05 -0.08 -0.27 0.11 -0.14 0.22 -0.09 0.11 18 1 -0.16 -0.05 -0.08 0.27 0.11 0.14 0.22 0.09 0.11 19 1 0.04 0.05 -0.17 -0.06 -0.11 0.30 -0.05 -0.09 0.24 25 26 27 A A A Frequencies -- 720.2019 740.2618 740.2692 Red. masses -- 1.1839 1.1995 1.1995 Frc consts -- 0.3618 0.3873 0.3873 IR Inten -- 0.0004 48.6116 48.5563 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 16 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 4 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 5 6 0.02 -0.04 -0.01 0.04 -0.05 -0.02 -0.00 0.04 0.00 6 6 0.02 0.04 -0.01 -0.04 -0.05 0.02 -0.00 -0.04 0.00 7 6 -0.05 -0.00 0.02 0.00 0.02 0.00 -0.07 0.00 0.03 8 6 0.02 -0.04 -0.01 0.04 -0.05 -0.02 -0.00 0.04 0.00 9 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 10 16 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 11 6 0.02 0.04 -0.01 -0.04 -0.05 0.02 -0.00 -0.04 0.00 12 6 -0.05 0.00 0.02 0.00 0.02 -0.00 -0.07 0.00 0.03 13 16 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 14 1 0.37 -0.00 -0.17 -0.00 0.01 0.01 0.52 0.00 -0.25 15 1 0.37 0.00 -0.17 -0.01 0.01 -0.00 0.52 0.00 -0.25 16 1 -0.18 -0.35 0.09 0.22 0.43 -0.10 0.14 0.25 -0.07 17 1 -0.18 -0.35 0.09 0.21 0.43 -0.11 0.14 0.25 -0.06 18 1 -0.18 0.35 0.09 -0.22 0.44 0.11 0.14 -0.24 -0.06 19 1 -0.18 0.35 0.09 -0.22 0.44 0.10 0.13 -0.24 -0.07 28 29 30 A A A Frequencies -- 785.8721 785.8989 792.8518 Red. masses -- 8.3365 8.3385 9.1529 Frc consts -- 3.0335 3.0344 3.3900 IR Inten -- 10.7158 10.6986 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 2 16 -0.13 -0.06 -0.02 -0.08 -0.04 -0.01 0.11 0.06 0.02 3 16 0.00 0.00 -0.00 0.04 -0.15 0.08 0.03 -0.11 0.06 4 16 -0.07 0.06 0.12 0.04 -0.04 -0.07 -0.06 0.06 0.10 5 6 0.24 0.15 -0.16 0.13 0.11 -0.09 -0.20 -0.14 0.14 6 6 0.27 -0.15 -0.08 -0.14 0.11 0.04 0.23 -0.14 -0.07 7 6 0.02 -0.00 -0.01 0.02 0.37 0.04 0.02 0.28 0.04 8 6 0.27 0.15 -0.08 0.15 0.11 -0.04 -0.23 -0.14 0.07 9 16 -0.07 -0.06 0.12 -0.04 -0.04 0.07 0.06 0.06 -0.10 10 16 -0.13 0.06 -0.02 0.08 -0.04 0.01 -0.11 0.06 -0.02 11 6 0.24 -0.15 -0.16 -0.12 0.11 0.09 0.20 -0.14 -0.14 12 6 0.02 -0.00 -0.01 -0.02 0.37 -0.04 -0.02 0.28 -0.04 13 16 0.00 0.00 -0.00 -0.04 -0.15 -0.08 -0.03 -0.11 -0.06 14 1 -0.17 -0.00 0.08 0.10 0.27 0.21 0.08 0.20 0.17 15 1 -0.17 -0.00 0.08 -0.10 0.27 -0.21 -0.08 0.20 -0.17 16 1 0.05 -0.20 -0.25 -0.13 -0.07 0.19 0.07 -0.10 -0.24 17 1 0.23 -0.20 0.12 -0.23 -0.07 -0.02 0.23 -0.10 0.10 18 1 0.23 0.20 0.12 0.23 -0.07 0.02 -0.23 -0.10 -0.10 19 1 0.05 0.20 -0.25 0.13 -0.07 -0.19 -0.07 -0.10 0.24 31 32 33 A A A Frequencies -- 884.9504 892.5105 892.5737 Red. masses -- 1.3447 3.0351 3.0667 Frc consts -- 0.6204 1.4245 1.4395 IR Inten -- 0.0000 0.0006 0.0001 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 16 0.00 -0.00 -0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 3 16 -0.00 0.00 0.00 0.01 -0.07 0.02 0.00 -0.00 0.00 4 16 0.00 0.00 -0.00 0.02 -0.02 -0.03 -0.04 0.03 0.05 5 6 -0.03 0.06 0.02 0.07 0.08 -0.01 0.16 0.07 -0.03 6 6 -0.03 -0.06 0.02 -0.05 0.08 0.05 0.13 -0.07 -0.11 7 6 0.06 -0.00 -0.03 -0.02 0.20 -0.04 0.04 0.00 -0.02 8 6 0.03 -0.06 -0.02 -0.05 -0.08 0.05 -0.13 -0.07 0.11 9 16 -0.00 0.00 0.00 0.02 0.02 -0.03 0.04 0.03 -0.05 10 16 -0.00 -0.00 0.00 -0.03 0.02 0.00 0.06 -0.03 -0.00 11 6 0.03 0.06 -0.02 0.07 -0.08 -0.01 -0.16 0.07 0.03 12 6 -0.06 -0.00 0.03 -0.02 -0.20 -0.04 -0.04 -0.00 0.02 13 16 0.00 0.00 -0.00 0.01 0.07 0.02 -0.00 0.00 0.00 14 1 -0.36 -0.00 0.17 -0.13 0.36 -0.28 -0.20 0.00 0.10 15 1 0.36 0.00 -0.17 -0.13 -0.36 -0.28 0.20 -0.00 -0.10 16 1 -0.18 -0.35 0.09 0.30 0.09 0.03 -0.31 0.26 -0.15 17 1 0.18 0.35 -0.09 -0.17 -0.09 0.25 0.07 -0.26 -0.34 18 1 -0.18 0.35 0.09 -0.17 0.09 0.25 -0.07 -0.26 0.34 19 1 0.18 -0.35 -0.09 0.30 -0.09 0.03 0.31 0.26 0.15 34 35 36 A A A Frequencies -- 894.1220 894.1342 899.2597 Red. masses -- 1.3811 1.3877 3.4155 Frc consts -- 0.6505 0.6537 1.6273 IR Inten -- 0.0000 0.0026 51.6716 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 16 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.05 0.03 -0.00 3 16 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.06 0.02 4 16 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.04 0.03 0.04 5 6 0.01 0.06 0.00 0.05 -0.06 -0.02 -0.14 -0.08 0.03 6 6 0.00 -0.06 -0.01 -0.05 -0.06 0.03 0.11 -0.08 -0.09 7 6 -0.09 -0.00 0.04 -0.00 0.04 -0.01 -0.02 0.16 -0.03 8 6 -0.00 -0.06 0.01 -0.05 0.06 0.03 0.11 0.08 -0.09 9 16 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.04 -0.03 0.04 10 16 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.05 -0.03 -0.00 11 6 -0.01 0.06 -0.00 0.05 0.06 -0.02 -0.14 0.08 0.03 12 6 0.09 0.00 -0.04 -0.00 -0.04 -0.01 -0.02 -0.16 -0.03 13 16 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.06 0.02 14 1 0.51 -0.00 -0.24 -0.02 0.07 -0.06 -0.10 0.28 -0.22 15 1 -0.51 0.00 0.24 -0.03 -0.07 -0.05 -0.10 -0.28 -0.22 16 1 -0.19 -0.21 0.04 -0.18 -0.44 0.12 -0.32 0.14 -0.12 17 1 0.15 0.21 -0.13 0.20 0.44 -0.07 0.11 -0.14 -0.32 18 1 -0.15 0.21 0.13 0.20 -0.44 -0.07 0.11 0.14 -0.32 19 1 0.19 -0.22 -0.04 -0.18 0.44 0.12 -0.32 -0.14 -0.12 37 38 39 A A A Frequencies -- 1171.6560 1171.6651 1175.5859 Red. masses -- 1.1003 1.1003 1.0940 Frc consts -- 0.8899 0.8900 0.8908 IR Inten -- 17.0006 16.9867 0.0001 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 16 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 3 16 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 4 16 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 5 6 -0.02 -0.00 -0.04 0.01 0.00 0.02 -0.02 -0.00 -0.03 6 6 0.01 0.00 0.04 0.01 0.00 0.02 -0.01 -0.00 -0.03 7 6 -0.00 0.00 -0.00 -0.02 0.01 -0.04 -0.01 0.01 -0.03 8 6 0.01 -0.00 0.04 -0.01 0.00 -0.02 0.01 -0.00 0.03 9 16 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 16 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 11 6 -0.02 0.00 -0.04 -0.01 0.00 -0.02 0.02 -0.00 0.03 12 6 -0.00 0.00 0.00 0.02 0.01 0.04 0.01 0.01 0.03 13 16 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 -0.00 -0.22 0.28 -0.45 -0.15 0.20 -0.32 15 1 0.00 0.00 0.00 0.22 0.28 0.45 0.15 0.20 0.32 16 1 -0.38 0.12 -0.30 -0.22 0.07 -0.17 0.31 -0.10 0.25 17 1 -0.00 0.12 0.48 -0.00 0.07 0.28 0.00 -0.10 -0.39 18 1 -0.00 -0.12 0.48 0.00 0.07 -0.28 -0.00 -0.10 0.39 19 1 -0.38 -0.12 -0.30 0.22 0.07 0.18 -0.31 -0.10 -0.25 40 41 42 A A A Frequencies -- 1345.5158 1345.5267 1347.5819 Red. masses -- 1.3727 1.3727 1.3766 Frc consts -- 1.4642 1.4643 1.4728 IR Inten -- 0.0002 0.0000 16.7342 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 16 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 16 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 4 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 5 6 0.05 0.02 0.01 -0.08 -0.04 -0.02 -0.07 -0.03 -0.02 6 6 -0.02 0.02 0.04 -0.03 0.04 0.07 0.03 -0.03 -0.06 7 6 -0.03 0.09 -0.05 -0.00 -0.00 0.00 -0.02 0.06 -0.04 8 6 -0.02 -0.02 0.04 0.04 0.04 -0.08 0.03 0.03 -0.06 9 16 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 10 16 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 11 6 0.05 -0.02 0.01 0.08 -0.04 0.02 -0.07 0.03 -0.02 12 6 -0.03 -0.09 -0.05 0.00 0.00 0.00 -0.02 -0.06 -0.04 13 16 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 14 1 0.22 -0.26 0.46 -0.00 0.00 -0.00 0.15 -0.18 0.32 15 1 0.22 0.26 0.46 -0.00 -0.00 -0.00 0.15 0.18 0.32 16 1 -0.21 0.06 -0.18 -0.36 0.11 -0.31 0.30 -0.09 0.25 17 1 -0.01 -0.07 -0.28 -0.01 -0.11 -0.48 0.01 0.09 0.39 18 1 -0.01 0.06 -0.27 0.01 -0.11 0.48 0.01 -0.09 0.39 19 1 -0.21 -0.06 -0.18 0.37 0.11 0.31 0.30 0.09 0.25 43 44 45 A A A Frequencies -- 1472.8902 1472.9280 1479.1681 Red. masses -- 5.6538 5.6546 5.8936 Frc consts -- 7.2265 7.2279 7.5975 IR Inten -- 21.5653 21.6053 0.0007 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 16 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 3 16 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 4 16 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 5 6 0.10 0.01 0.16 -0.17 -0.02 -0.28 0.14 0.02 0.23 6 6 0.06 0.01 0.17 0.11 0.02 0.31 0.09 0.02 0.26 7 6 -0.16 0.04 -0.34 -0.00 -0.00 0.00 0.11 -0.03 0.24 8 6 -0.06 0.01 -0.17 0.11 -0.02 0.31 -0.09 0.02 -0.26 9 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 10 16 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 11 6 -0.10 0.01 -0.16 -0.17 0.02 -0.28 -0.14 0.02 -0.23 12 6 0.16 0.04 0.34 -0.00 0.00 0.00 -0.11 -0.03 -0.24 13 16 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 14 1 0.10 -0.37 0.22 0.01 0.00 -0.00 -0.07 0.26 -0.14 15 1 -0.10 -0.37 -0.22 0.01 0.00 -0.00 0.07 0.26 0.14 16 1 0.19 -0.10 0.04 0.34 -0.15 0.07 0.27 -0.13 0.05 17 1 0.09 -0.10 -0.17 0.16 -0.16 -0.31 0.13 -0.13 -0.24 18 1 -0.09 -0.10 0.17 0.16 0.16 -0.31 -0.13 -0.13 0.24 19 1 -0.19 -0.10 -0.04 0.34 0.15 0.07 -0.27 -0.13 -0.05 46 47 48 A A A Frequencies -- 3177.9131 3177.9253 3178.0130 Red. masses -- 1.0832 1.0832 1.0833 Frc consts -- 6.4453 6.4453 6.4462 IR Inten -- 0.0002 0.0000 0.0296 Atom AN X Y Z X Y Z X Y Z 1 24 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 16 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 6 6 -0.02 0.01 -0.00 -0.04 0.02 -0.01 -0.03 0.02 -0.01 7 6 0.01 0.04 0.02 0.00 0.00 0.00 -0.01 -0.03 -0.01 8 6 -0.02 -0.01 -0.00 0.04 0.02 0.01 -0.03 -0.02 -0.01 9 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 12 6 0.01 -0.04 0.02 0.00 -0.00 0.00 -0.01 0.03 -0.01 13 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.14 -0.52 -0.28 -0.00 -0.00 -0.00 0.08 0.31 0.17 15 1 -0.14 0.52 -0.28 -0.00 0.00 -0.00 0.08 -0.31 0.17 16 1 -0.11 0.11 0.20 -0.22 0.21 0.39 -0.19 0.18 0.34 17 1 0.22 -0.11 0.04 0.44 -0.21 0.07 0.38 -0.18 0.06 18 1 0.23 0.11 0.04 -0.44 -0.21 -0.07 0.38 0.18 0.06 19 1 -0.11 -0.11 0.20 0.22 0.21 -0.39 -0.19 -0.18 0.34 49 50 51 A A A Frequencies -- 3196.0673 3196.0778 3196.2629 Red. masses -- 1.0952 1.0952 1.0951 Frc consts -- 6.5911 6.5912 6.5919 IR Inten -- 10.4891 10.5042 0.0139 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.01 -0.01 0.02 -0.02 -0.02 0.04 0.01 0.02 -0.03 6 6 0.02 -0.01 0.01 -0.04 0.02 -0.01 -0.03 0.02 -0.01 7 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.03 -0.02 8 6 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 0.03 0.02 0.01 9 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.01 -0.01 -0.02 -0.02 0.02 0.04 -0.01 0.02 0.03 12 6 0.01 -0.04 0.03 -0.00 0.00 -0.00 0.01 -0.03 0.02 13 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.13 0.50 0.28 -0.00 -0.00 -0.00 0.09 0.33 0.18 15 1 -0.13 0.50 -0.28 0.00 -0.00 0.00 -0.09 0.33 -0.18 16 1 -0.12 0.12 0.21 0.22 -0.21 -0.39 0.18 -0.18 -0.33 17 1 -0.24 0.12 -0.04 0.45 -0.21 0.08 0.37 -0.18 0.06 18 1 0.24 0.12 0.04 0.44 0.21 0.08 -0.37 -0.18 -0.06 19 1 0.12 0.12 -0.22 0.22 0.21 -0.39 -0.18 -0.18 0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 24 and mass 51.94051 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 16 and mass 31.97207 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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: 321.81989 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4601.874774602.493135405.23732 X 0.90262 0.00695 0.43038 Y -0.00768 0.99997 -0.00005 Z -0.43037 -0.00326 0.90265 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01882 0.01882 0.01602 Rotational constants (GHZ): 0.39218 0.39212 0.33389 2 imaginary frequencies ignored. Zero-point vibrational energy 281898.8 (Joules/Mol) 67.37542 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.18 100.30 117.97 118.27 208.87 (Kelvin) 235.08 235.29 281.86 296.47 296.53 381.83 381.86 394.35 430.35 430.50 453.69 533.14 571.58 571.63 873.48 873.52 892.81 1036.21 1065.07 1065.08 1130.69 1130.73 1140.74 1273.25 1284.12 1284.21 1286.44 1286.46 1293.83 1685.75 1685.76 1691.41 1935.90 1935.91 1938.87 2119.16 2119.21 2128.19 4572.31 4572.33 4572.45 4598.43 4598.44 4598.71 Zero-point correction= 0.107370 (Hartree/Particle) Thermal correction to Energy= 0.121922 Thermal correction to Enthalpy= 0.122866 Thermal correction to Gibbs Free Energy= 0.064772 Sum of electronic and zero-point Energies= -3665.805293 Sum of electronic and thermal Energies= -3665.790740 Sum of electronic and thermal Enthalpies= -3665.789796 Sum of electronic and thermal Free Energies= -3665.847891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.507 51.373 122.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.202 Rotational 0.889 2.981 33.104 Vibrational 74.730 45.412 45.965 Vibration 1 0.598 1.969 4.164 Vibration 2 0.598 1.969 4.161 Vibration 3 0.600 1.961 3.843 Vibration 4 0.600 1.961 3.838 Vibration 5 0.617 1.908 2.735 Vibration 6 0.623 1.887 2.510 Vibration 7 0.623 1.887 2.509 Vibration 8 0.636 1.846 2.171 Vibration 9 0.641 1.831 2.078 Vibration 10 0.641 1.831 2.078 Vibration 11 0.671 1.737 1.626 Vibration 12 0.671 1.736 1.626 Vibration 13 0.676 1.721 1.570 Vibration 14 0.692 1.675 1.422 Vibration 15 0.692 1.675 1.421 Vibration 16 0.703 1.644 1.334 Vibration 17 0.743 1.533 1.078 Vibration 18 0.764 1.476 0.973 Vibration 19 0.764 1.476 0.973 Vibration 20 0.966 1.017 0.438 Vibration 21 0.966 1.017 0.438 Vibration 22 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.161124D-29 -29.792840 -68.600549 Total V=0 0.392363D+20 19.593688 45.116133 Vib (Bot) 0.185383D-44 -44.731930 -102.999075 Vib (Bot) 1 0.296218D+01 0.471612 1.085926 Vib (Bot) 2 0.295847D+01 0.471068 1.084674 Vib (Bot) 3 0.251101D+01 0.399849 0.920686 Vib (Bot) 4 0.250440D+01 0.398703 0.918047 Vib (Bot) 5 0.139868D+01 0.145718 0.335528 Vib (Bot) 6 0.123601D+01 0.092023 0.211891 Vib (Bot) 7 0.123486D+01 0.091619 0.210960 Vib (Bot) 8 0.101941D+01 0.008351 0.019228 Vib (Bot) 9 0.965412D+00 -0.015287 -0.035200 Vib (Bot) 10 0.965202D+00 -0.015382 -0.035418 Vib (Bot) 11 0.729923D+00 -0.136723 -0.314817 Vib (Bot) 12 0.729872D+00 -0.136754 -0.314887 Vib (Bot) 13 0.703630D+00 -0.152656 -0.351503 Vib (Bot) 14 0.636126D+00 -0.196457 -0.452358 Vib (Bot) 15 0.635864D+00 -0.196636 -0.452771 Vib (Bot) 16 0.597801D+00 -0.223443 -0.514497 Vib (Bot) 17 0.491133D+00 -0.308801 -0.711041 Vib (Bot) 18 0.449548D+00 -0.347224 -0.799514 Vib (Bot) 19 0.449498D+00 -0.347272 -0.799624 Vib (Bot) 20 0.244158D+00 -0.612329 -1.409940 Vib (Bot) 21 0.244141D+00 -0.612360 -1.410011 Vib (Bot) 22 0.235534D+00 -0.627946 -1.445899 Vib (V=0) 0.451437D+05 4.654598 10.717607 Vib (V=0) 1 0.350408D+01 0.544575 1.253929 Vib (V=0) 2 0.350043D+01 0.544121 1.252885 Vib (V=0) 3 0.306031D+01 0.485765 1.118516 Vib (V=0) 4 0.305382D+01 0.484843 1.116393 Vib (V=0) 5 0.198536D+01 0.297840 0.685802 Vib (V=0) 6 0.183331D+01 0.263237 0.606126 Vib (V=0) 7 0.183225D+01 0.262984 0.605544 Vib (V=0) 8 0.163543D+01 0.213632 0.491907 Vib (V=0) 9 0.158721D+01 0.200634 0.461976 Vib (V=0) 10 0.158702D+01 0.200583 0.461859 Vib (V=0) 11 0.138475D+01 0.141372 0.325521 Vib (V=0) 12 0.138471D+01 0.141359 0.325491 Vib (V=0) 13 0.136319D+01 0.134556 0.309827 Vib (V=0) 14 0.130911D+01 0.116976 0.269346 Vib (V=0) 15 0.130890D+01 0.116907 0.269189 Vib (V=0) 16 0.127934D+01 0.106985 0.246342 Vib (V=0) 17 0.120086D+01 0.079494 0.183042 Vib (V=0) 18 0.117238D+01 0.069068 0.159035 Vib (V=0) 19 0.117235D+01 0.069056 0.159006 Vib (V=0) 20 0.105643D+01 0.023840 0.054894 Vib (V=0) 21 0.105642D+01 0.023837 0.054887 Vib (V=0) 22 0.105270D+01 0.022304 0.051357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.226920D+09 8.355873 19.240109 Rotational 0.383016D+07 6.583217 15.158417 DUJDAN IR Spectrum 333 11 11 11 111 44 33 11 8888 77777 66 333222 2111 997 77 44 77 9998 98442 20 971976 0964 87 668 93 86 62 9435 36000 17 715945 6635 20 X X X X X XXX X XX X XX X X X X X X XXX X X X X X X X X X XXX X X X X X X XXX X X X X X X XXX X X X X X XXX X X X X XXX X X X X XXX X X X XX X X X XX X X X XX X X X XX X X X XX X X XX X X XX X X XX X X XX X XX X XX X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000001178 0.000008149 0.000001495 2 16 -0.000013265 0.000030057 0.000067449 3 16 0.000070561 0.000017255 0.000029351 4 16 0.000020787 -0.000049712 0.000055837 5 6 -0.000104287 -0.000036815 -0.000107044 6 6 -0.000011767 -0.000024543 -0.000151455 7 6 -0.000069151 0.000060455 -0.000125214 8 6 0.000011313 -0.000023229 0.000151573 9 16 -0.000020290 -0.000052368 -0.000057233 10 16 0.000013497 0.000031257 -0.000068635 11 6 0.000103811 -0.000037541 0.000107391 12 6 0.000070053 0.000060384 0.000124788 13 16 -0.000072504 0.000017427 -0.000028392 14 1 0.000016600 -0.000029217 0.000038164 15 1 -0.000016502 -0.000029195 -0.000038182 16 1 -0.000041580 0.000013043 -0.000026382 17 1 -0.000004201 0.000015723 0.000047955 18 1 0.000004159 0.000015738 -0.000047887 19 1 0.000041587 0.000013131 0.000026422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151573 RMS 0.000058487 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Tue Oct 31 18:06:09 2017, MaxMem= 16106127360 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000065571 RMS 0.000029278 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01389 -0.00209 0.00390 0.00391 0.01133 Eigenvalues --- 0.01138 0.01627 0.01744 0.01744 0.02110 Eigenvalues --- 0.02514 0.02710 0.02829 0.02830 0.02849 Eigenvalues --- 0.02849 0.03565 0.03569 0.05279 0.05282 Eigenvalues --- 0.05989 0.06779 0.07104 0.07111 0.09456 Eigenvalues --- 0.09465 0.10941 0.11192 0.11192 0.11360 Eigenvalues --- 0.11360 0.11432 0.16045 0.16047 0.16054 Eigenvalues --- 0.16391 0.26608 0.26609 0.27497 0.28995 Eigenvalues --- 0.28995 0.29313 0.35800 0.35800 0.35846 Eigenvalues --- 0.35918 0.35918 0.35926 0.44823 0.44825 Eigenvalues --- 0.46482 Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: D19 D11 D20 D12 D7 1 0.22318 0.22318 0.22311 0.22310 0.22296 D29 D6 D30 D1 D25 1 0.22295 0.22289 0.22289 0.22268 0.22268 Eigenvalue 2 is -2.09D-03 should be greater than 0.000000 Eigenvector: D30 D6 D29 D7 D8 1 0.16347 -0.16347 0.16343 -0.16343 -0.16340 D28 D10 D27 D26 D9 1 0.16340 -0.16329 0.16329 0.16323 -0.16323 Angle between quadratic step and forces= 51.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00165215 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 ITry= 1 IFail=0 DXMaxC= 5.21D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58095 -0.00005 0.00000 -0.00065 -0.00065 4.58030 R2 4.58136 -0.00005 0.00000 -0.00064 -0.00064 4.58072 R3 4.58114 -0.00005 0.00000 -0.00077 -0.00077 4.58038 R4 4.58118 -0.00005 0.00000 -0.00080 -0.00080 4.58037 R5 4.58098 -0.00005 0.00000 -0.00067 -0.00067 4.58030 R6 4.58136 -0.00005 0.00000 -0.00064 -0.00064 4.58072 R7 3.22064 -0.00004 0.00000 -0.00022 -0.00022 3.22042 R8 3.22060 -0.00005 0.00000 -0.00022 -0.00022 3.22038 R9 3.22061 -0.00004 0.00000 -0.00021 -0.00021 3.22040 R10 2.59539 0.00006 0.00000 0.00019 0.00019 2.59558 R11 2.05650 0.00000 0.00000 0.00001 0.00001 2.05652 R12 2.59539 0.00006 0.00000 0.00019 0.00019 2.59558 R13 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R14 2.59539 0.00007 0.00000 0.00019 0.00019 2.59558 R15 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R16 3.22061 -0.00004 0.00000 -0.00021 -0.00021 3.22040 R17 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R18 3.22064 -0.00004 0.00000 -0.00021 -0.00021 3.22042 R19 2.05650 0.00000 0.00000 0.00001 0.00001 2.05652 R20 3.22060 -0.00005 0.00000 -0.00022 -0.00022 3.22038 R21 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 A1 1.42030 -0.00002 0.00000 -0.00020 -0.00020 1.42010 A2 1.42033 -0.00002 0.00000 -0.00011 -0.00011 1.42023 A3 1.43716 0.00002 0.00000 0.00016 0.00016 1.43731 A4 2.36804 -0.00002 0.00000 -0.00189 -0.00189 2.36615 A5 2.37144 0.00004 0.00000 0.00215 0.00215 2.37360 A6 1.41990 -0.00002 0.00000 -0.00002 -0.00002 1.41988 A7 2.36799 -0.00002 0.00000 -0.00209 -0.00209 2.36591 A8 2.37147 0.00004 0.00000 0.00213 0.00213 2.37360 A9 1.43710 0.00002 0.00000 0.00013 0.00013 1.43723 A10 2.37208 0.00004 0.00000 0.00207 0.00207 2.37415 A11 1.43716 0.00002 0.00000 0.00015 0.00015 1.43731 A12 2.36798 -0.00002 0.00000 -0.00207 -0.00207 2.36591 A13 1.42030 -0.00002 0.00000 -0.00007 -0.00007 1.42023 A14 1.41990 -0.00002 0.00000 -0.00002 -0.00002 1.41988 A15 1.42031 -0.00002 0.00000 -0.00021 -0.00021 1.42010 A16 1.86034 -0.00001 0.00000 -0.00003 -0.00003 1.86032 A17 1.86031 -0.00001 0.00000 0.00000 0.00000 1.86031 A18 1.86030 -0.00001 0.00000 0.00000 0.00000 1.86031 A19 2.13349 -0.00000 0.00000 -0.00007 -0.00007 2.13342 A20 2.03817 0.00005 0.00000 0.00053 0.00053 2.03870 A21 2.11152 -0.00005 0.00000 -0.00046 -0.00046 2.11106 A22 2.13349 -0.00000 0.00000 -0.00007 -0.00007 2.13342 A23 2.03818 0.00005 0.00000 0.00053 0.00053 2.03871 A24 2.11152 -0.00005 0.00000 -0.00046 -0.00046 2.11106 A25 2.13353 -0.00000 0.00000 -0.00007 -0.00007 2.13346 A26 2.03816 0.00005 0.00000 0.00053 0.00053 2.03869 A27 2.11150 -0.00005 0.00000 -0.00046 -0.00046 2.11103 A28 2.13349 -0.00000 0.00000 -0.00007 -0.00007 2.13342 A29 2.11152 -0.00005 0.00000 -0.00046 -0.00046 2.11106 A30 2.03818 0.00005 0.00000 0.00053 0.00052 2.03871 A31 1.86030 -0.00001 0.00000 0.00001 0.00001 1.86031 A32 1.86034 -0.00001 0.00000 -0.00002 -0.00002 1.86032 A33 2.13349 -0.00000 0.00000 -0.00007 -0.00007 2.13342 A34 2.11152 -0.00005 0.00000 -0.00046 -0.00046 2.11106 A35 2.03817 0.00005 0.00000 0.00053 0.00053 2.03870 A36 2.13353 -0.00000 0.00000 -0.00007 -0.00007 2.13346 A37 2.11149 -0.00005 0.00000 -0.00046 -0.00046 2.11103 A38 2.03816 0.00005 0.00000 0.00053 0.00053 2.03869 A39 1.86031 -0.00001 0.00000 0.00000 0.00000 1.86031 D1 -2.41973 0.00002 0.00000 0.00214 0.00214 -2.41760 D2 2.42382 0.00004 0.00000 0.00211 0.00211 2.42594 D3 -0.00016 -0.00000 0.00000 -0.00010 -0.00010 -0.00026 D4 1.20860 0.00001 0.00000 0.00098 0.00098 1.20957 D5 -1.20648 0.00002 0.00000 0.00091 0.00091 -1.20557 D6 2.42325 0.00004 0.00000 0.00214 0.00214 2.42539 D7 -2.41981 0.00002 0.00000 0.00206 0.00206 -2.41775 D8 1.20803 0.00001 0.00000 0.00101 0.00101 1.20904 D9 -1.20695 0.00002 0.00000 0.00111 0.00111 -1.20584 D10 -0.00007 -0.00000 0.00000 -0.00021 -0.00021 -0.00029 D11 -2.41960 0.00002 0.00000 0.00170 0.00171 -2.41790 D12 2.42349 0.00004 0.00000 0.00190 0.00190 2.42538 D13 -1.20658 0.00002 0.00000 0.00069 0.00069 -1.20590 D14 0.00001 -0.00000 0.00000 -0.00035 -0.00035 -0.00035 D15 1.20881 0.00001 0.00000 0.00060 0.00060 1.20942 D16 0.00029 -0.00000 0.00000 -0.00006 -0.00006 0.00023 D17 1.20908 0.00001 0.00000 0.00092 0.00092 1.20999 D18 -1.20636 0.00002 0.00000 0.00104 0.00104 -1.20532 D19 -2.41934 0.00002 0.00000 0.00201 0.00201 -2.41733 D20 2.42374 0.00004 0.00000 0.00221 0.00221 2.42595 D21 1.20894 0.00001 0.00000 0.00121 0.00121 1.21015 D22 -1.20619 0.00002 0.00000 0.00119 0.00119 -1.20500 D23 0.00013 -0.00000 0.00000 0.00019 0.00019 0.00032 D24 2.42412 0.00004 0.00000 0.00239 0.00239 2.42651 D25 -2.41943 0.00002 0.00000 0.00240 0.00241 -2.41702 D26 -1.20666 0.00002 0.00000 0.00139 0.00139 -1.20527 D27 0.00022 -0.00000 0.00000 0.00007 0.00007 0.00029 D28 1.20833 0.00001 0.00000 0.00128 0.00128 1.20961 D29 -2.41953 0.00003 0.00000 0.00236 0.00236 -2.41717 D30 2.42356 0.00004 0.00000 0.00240 0.00240 2.42596 D31 -0.00005 0.00001 0.00000 0.00031 0.00031 0.00026 D32 3.14156 -0.00000 0.00000 0.00002 0.00002 3.14157 D33 -0.00014 0.00001 0.00000 0.00039 0.00039 0.00025 D34 3.14151 -0.00000 0.00000 0.00010 0.00010 -3.14158 D35 -0.00020 0.00001 0.00000 0.00054 0.00054 0.00034 D36 3.14149 0.00000 0.00000 0.00018 0.00018 -3.14151 D37 0.00035 -0.00001 0.00000 -0.00042 -0.00042 -0.00007 D38 -3.14141 -0.00000 0.00000 -0.00013 -0.00013 -3.14154 D39 -3.14126 -0.00000 0.00000 -0.00011 -0.00011 -3.14137 D40 0.00017 0.00000 0.00000 0.00018 0.00018 0.00035 D41 0.00036 -0.00001 0.00000 -0.00043 -0.00043 -0.00007 D42 -3.14132 -0.00000 0.00000 -0.00019 -0.00019 -3.14151 D43 -3.14134 -0.00000 0.00000 -0.00005 -0.00005 -3.14139 D44 0.00016 0.00000 0.00000 0.00019 0.00019 0.00035 D45 0.00038 -0.00001 0.00000 -0.00038 -0.00037 0.00001 D46 -3.14134 -0.00000 0.00000 -0.00015 -0.00015 -3.14149 D47 -3.14126 -0.00000 0.00000 -0.00008 -0.00008 -3.14134 D48 0.00020 0.00000 0.00000 0.00015 0.00015 0.00035 D49 -0.00044 0.00001 0.00000 0.00028 0.00028 -0.00017 D50 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D51 -0.00030 0.00001 0.00000 0.00006 0.00006 -0.00025 D52 3.14137 -0.00000 0.00000 -0.00017 -0.00017 3.14120 D53 -0.00040 0.00001 0.00000 0.00014 0.00014 -0.00026 D54 3.14131 -0.00000 0.00000 -0.00008 -0.00008 3.14124 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005210 0.001800 NO RMS Displacement 0.001652 0.001200 NO Predicted change in Energy=-2.296728D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4238 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.424 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.4238 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.4238 -DE/DX = -0.0001 ! ! R5 R(1,10) 2.4238 -DE/DX = -0.0001 ! ! R6 R(1,13) 2.424 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.7042 -DE/DX = 0.0 ! ! R8 R(3,7) 1.7042 -DE/DX = 0.0 ! ! R9 R(4,6) 1.7042 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3735 -DE/DX = 0.0001 ! ! R11 R(5,19) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,11) 1.3735 -DE/DX = 0.0001 ! ! R13 R(6,17) 1.0883 -DE/DX = 0.0 ! ! R14 R(7,12) 1.3735 -DE/DX = 0.0001 ! ! R15 R(7,14) 1.0883 -DE/DX = 0.0 ! ! R16 R(8,9) 1.7042 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0883 -DE/DX = 0.0 ! ! R18 R(10,11) 1.7042 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0883 -DE/DX = 0.0 ! ! R20 R(12,13) 1.7042 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,3) 81.3658 -DE/DX = 0.0 ! ! A2 A(2,1,4) 81.373 -DE/DX = 0.0 ! ! A3 A(2,1,9) 82.352 -DE/DX = 0.0 ! ! A4 A(2,1,10) 135.5702 -DE/DX = 0.0 ! ! A5 A(2,1,13) 135.997 -DE/DX = 0.0 ! ! A6 A(3,1,4) 81.3531 -DE/DX = 0.0 ! ! A7 A(3,1,9) 135.5565 -DE/DX = 0.0 ! ! A8 A(3,1,10) 135.997 -DE/DX = 0.0 ! ! A9 A(3,1,13) 82.347 -DE/DX = 0.0 ! ! A10 A(4,1,9) 136.0289 -DE/DX = 0.0 ! ! A11 A(4,1,10) 82.3521 -DE/DX = 0.0 ! ! A12 A(4,1,13) 135.5565 -DE/DX = 0.0 ! ! A13 A(9,1,10) 81.373 -DE/DX = 0.0 ! ! A14 A(9,1,13) 81.353 -DE/DX = 0.0 ! ! A15 A(10,1,13) 81.3658 -DE/DX = 0.0 ! ! A16 A(1,2,5) 106.5884 -DE/DX = 0.0 ! ! A17 A(1,3,7) 106.5881 -DE/DX = 0.0 ! ! A18 A(1,4,6) 106.5877 -DE/DX = 0.0 ! ! A19 A(2,5,8) 122.2359 -DE/DX = 0.0 ! ! A20 A(2,5,19) 116.8091 -DE/DX = 0.0001 ! ! A21 A(8,5,19) 120.955 -DE/DX = -0.0001 ! ! A22 A(4,6,11) 122.236 -DE/DX = 0.0 ! ! A23 A(4,6,17) 116.8092 -DE/DX = 0.0001 ! ! A24 A(11,6,17) 120.9548 -DE/DX = -0.0001 ! ! A25 A(3,7,12) 122.2384 -DE/DX = 0.0 ! ! A26 A(3,7,14) 116.8083 -DE/DX = 0.0001 ! ! A27 A(12,7,14) 120.9533 -DE/DX = -0.0001 ! ! A28 A(5,8,9) 122.236 -DE/DX = 0.0 ! ! A29 A(5,8,18) 120.9548 -DE/DX = -0.0001 ! ! A30 A(9,8,18) 116.8092 -DE/DX = 0.0001 ! ! A31 A(1,9,8) 106.5877 -DE/DX = 0.0 ! ! A32 A(1,10,11) 106.5884 -DE/DX = 0.0 ! ! A33 A(6,11,10) 122.2359 -DE/DX = 0.0 ! ! A34 A(6,11,16) 120.955 -DE/DX = -0.0001 ! ! A35 A(10,11,16) 116.8091 -DE/DX = 0.0001 ! ! A36 A(7,12,13) 122.2384 -DE/DX = 0.0 ! ! A37 A(7,12,15) 120.9533 -DE/DX = -0.0001 ! ! A38 A(13,12,15) 116.8083 -DE/DX = 0.0001 ! ! A39 A(1,13,12) 106.5881 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -138.5182 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 138.996 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) -0.0146 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) 69.3034 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -69.0741 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 138.9645 -DE/DX = 0.0 ! ! D7 D(4,1,3,7) -138.5266 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 69.2728 -DE/DX = 0.0 ! ! D9 D(10,1,3,7) -69.0897 -DE/DX = 0.0 ! ! D10 D(13,1,3,7) -0.0164 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -138.5354 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) 138.9641 -DE/DX = 0.0 ! ! D13 D(9,1,4,6) -69.0928 -DE/DX = 0.0 ! ! D14 D(10,1,4,6) -0.0198 -DE/DX = 0.0 ! ! D15 D(13,1,4,6) 69.2945 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 0.0131 -DE/DX = 0.0 ! ! D17 D(3,1,9,8) 69.3274 -DE/DX = 0.0 ! ! D18 D(4,1,9,8) -69.0599 -DE/DX = 0.0 ! ! D19 D(10,1,9,8) -138.5025 -DE/DX = 0.0 ! ! D20 D(13,1,9,8) 138.9969 -DE/DX = 0.0 ! ! D21 D(2,1,10,11) 69.3363 -DE/DX = 0.0 ! ! D22 D(3,1,10,11) -69.0412 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) 0.0183 -DE/DX = 0.0 ! ! D24 D(9,1,10,11) 139.0289 -DE/DX = 0.0 ! ! D25 D(13,1,10,11) -138.4853 -DE/DX = 0.0 ! ! D26 D(2,1,13,12) -69.0567 -DE/DX = 0.0 ! ! D27 D(3,1,13,12) 0.0166 -DE/DX = 0.0 ! ! D28 D(4,1,13,12) 69.3058 -DE/DX = 0.0 ! ! D29 D(9,1,13,12) -138.4936 -DE/DX = 0.0 ! ! D30 D(10,1,13,12) 138.9975 -DE/DX = 0.0 ! ! D31 D(1,2,5,8) 0.0151 -DE/DX = 0.0 ! ! D32 D(1,2,5,19) 179.9989 -DE/DX = 0.0 ! ! D33 D(1,3,7,12) 0.0143 -DE/DX = 0.0 ! ! D34 D(1,3,7,14) -179.9991 -DE/DX = 0.0 ! ! D35 D(1,4,6,11) 0.0197 -DE/DX = 0.0 ! ! D36 D(1,4,6,17) -179.9952 -DE/DX = 0.0 ! ! D37 D(2,5,8,9) -0.004 -DE/DX = 0.0 ! ! D38 D(2,5,8,18) -179.9968 -DE/DX = 0.0 ! ! D39 D(19,5,8,9) -179.9871 -DE/DX = 0.0 ! ! D40 D(19,5,8,18) 0.0201 -DE/DX = 0.0 ! ! D41 D(4,6,11,10) -0.004 -DE/DX = 0.0 ! ! D42 D(4,6,11,16) -179.9955 -DE/DX = 0.0 ! ! D43 D(17,6,11,10) -179.9884 -DE/DX = 0.0 ! ! D44 D(17,6,11,16) 0.0201 -DE/DX = 0.0 ! ! D45 D(3,7,12,13) 0.0005 -DE/DX = 0.0 ! ! D46 D(3,7,12,15) -179.994 -DE/DX = 0.0 ! ! D47 D(14,7,12,13) -179.9855 -DE/DX = 0.0 ! ! D48 D(14,7,12,15) 0.02 -DE/DX = 0.0 ! ! D49 D(5,8,9,1) -0.0096 -DE/DX = 0.0 ! ! D50 D(18,8,9,1) 179.9836 -DE/DX = 0.0 ! ! D51 D(1,10,11,6) -0.0141 -DE/DX = 0.0 ! ! D52 D(1,10,11,16) 179.9777 -DE/DX = 0.0 ! ! D53 D(7,12,13,1) -0.015 -DE/DX = 0.0 ! ! D54 D(15,12,13,1) 179.9797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 31 18:06:09 2017, MaxMem= 16106127360 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.199243D-03 0.506424D-03 0.168925D-02 x 0.000000D+00 0.000000D+00 0.000000D+00 y -0.199243D-03 -0.506424D-03 -0.168925D-02 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.244126D+03 0.361757D+02 0.402509D+02 aniso 0.137133D+02 0.203209D+01 0.226101D+01 xx 0.246185D+03 0.364809D+02 0.405905D+02 yx 0.367835D-03 0.545075D-04 0.606477D-04 yy 0.248678D+03 0.368503D+02 0.410015D+02 zx -0.532409D+01 -0.788948D+00 -0.877824D+00 zy 0.158007D-02 0.234142D-03 0.260518D-03 zz 0.237514D+03 0.351960D+02 0.391608D+02 ---------------------------------------------------------------------- Dipole orientation: 24 39.55626398 -8.48962687 -48.21932374 16 41.07090420 -12.49403019 -49.84897341 16 38.24423308 -11.18238541 -44.75284331 16 35.62831115 -10.03708808 -49.99792941 6 43.95790469 -11.92177319 -51.15674196 6 34.21647694 -7.52408017 -51.43453122 6 38.89142568 -9.57061668 -42.04072662 6 45.02787874 -9.55723422 -51.16974549 16 43.55791486 -6.99914017 -49.87836626 16 38.11577169 -4.54251981 -50.04433614 6 35.28662610 -5.15966637 -51.45414815 6 39.95732591 -7.20425691 -42.05713516 16 40.72046004 -5.68247446 -44.79100432 1 38.41894288 -10.50653696 -40.27153595 1 40.35464399 -6.21003825 -40.30131911 1 34.35059227 -3.58169988 -52.38316351 1 32.40759632 -7.87495401 -52.34779576 1 46.87427948 -9.23545753 -52.01619611 1 44.93159322 -13.52893073 -51.99231475 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.199316D-03 0.506610D-03 0.168987D-02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.199316D-03 0.506610D-03 0.168987D-02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.244126D+03 0.361757D+02 0.402509D+02 aniso 0.137133D+02 0.203209D+01 0.226101D+01 xx 0.246407D+03 0.365137D+02 0.406270D+02 yx -0.513587D+01 -0.761057D+00 -0.846790D+00 yy 0.237293D+03 0.351633D+02 0.391244D+02 zx 0.362695D-01 0.537459D-02 0.598004D-02 zy 0.773875D-01 0.114676D-01 0.127595D-01 zz 0.248677D+03 0.368502D+02 0.410014D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\Gen\C6H6Cr1S6\DSMALL\31-Oct-2017\0\\# P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq\\DUJ DAN\\0,1\Cr,20.2899907129,26.0295157283,-4.4965067963\S,21.0276714684, 26.9438642159,-6.6169386818\S,19.6041108076,24.2045859768,-5.937575721 1\S,18.1750269725,26.9394842273,-5.2553301316\C,22.5466392665,27.66331 12132,-6.3345717798\C,17.4407092239,27.6613846998,-3.8973243862\C,19.9 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