Gaussian 16 GINC-SGE51 SINDYJUL Title Card Required ES64L-G16RevC.01 3-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 30 30 C1[X(C6H6)] C1[X(C6H6)] RM062X 6-311G(d) FOpt #p m062x 6-311g(d) opt freq 72.0642 0 1 AuxInfo=1/0/N:9,4,1,7,2,3/E:(3,4)/CRV:2.3,6.5/rA:12CCC5C3HHCHCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3s4;s7;s2;s9;s9;s9;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Reac_Iso_186_sym_Nw_2/Opt_Reac_Iso_186_sym_Nw_2.log chk=Opt_Reac_Iso_186 nproc=24 mem=50gb #p m062x 6-311g(d) opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 3 4 7 9 9 9 2 3 4 5 3 7 9 4 6 7 7 8 10 11 12 1.4766 1.5392 1.4949 1.0791 1.5536 1.477 1.492 1.6331 1.0715 1.5386 1.4954 1.0791 1.0904 1.0905 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 4 1 1 3 7 1 1 2 2 4 6 1 2 2 3 4 2 2 2 10 10 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 9 9 9 9 9 9 4 5 5 5 7 9 9 9 6 7 4 6 6 7 7 4 8 8 8 10 11 12 11 12 12 94.5592 131.7273 122.5044 132.5517 86.1115 136.9132 129.4742 136.8902 138.9907 81.8649 86.4463 134.82 138.7336 139.1137 84.8038 94.5252 131.7574 122.542 132.572 111.0897 110.003 111.0814 108.0185 108.5221 108.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 4 4 5 5 5 5 2 5 9 9 1 1 9 9 1 1 1 3 3 3 7 7 7 1 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 2 2 2 2 3 3 4 4 3 3 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 9 7 9 6 7 7 7 4 6 4 8 4 8 10 11 12 10 11 12 10 11 12 8 8 2 8 0.1379 -176.7346 168.691 -8.1815 -1.392 -179.5104 -0.1365 -168.5375 179.9997 0.121 -0.1379 -168.7708 176.736 8.103 27.2805 -92.2711 148.1823 -60.4715 179.977 60.4303 -148.1511 92.2973 -27.2493 179.5181 1.4044 0.1364 168.6201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 132 A 126 A 222 132 210.8407002375 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 4.11D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. local minimum Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00663 0.00872 0.02261 0.03024 0.03327 0.05857 0.05887 0.05997 0.06475 0.07180 0.08877 0.12211 0.16000 0.16024 0.16042 0.19040 0.20871 0.24711 0.26913 0.28857 0.29452 0.32020 0.32936 0.33311 0.34757 0.34768 0.34994 0.36106 0.36855 0.39535 -1.42334463e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.78155 2.89012 2.83137 2.04428 2.92653 2.78152 2.82412 3.03400 2.03010 2.89021 2.83134 2.04429 2.06229 2.06136 2.06229 1.65198 2.29208 2.12161 2.30930 1.50579 2.38651 2.23996 2.38655 2.42229 1.43647 1.52918 2.32972 2.42428 2.42201 1.47307 1.65200 2.29204 2.12151 2.30926 1.93448 1.92017 1.93449 1.88809 1.89724 1.88809 0.01880 -3.02966 2.91868 -0.12978 -0.05405 -3.12583 -0.01852 -2.91457 3.14158 -0.00025 -0.01880 -2.91850 3.02966 0.12996 0.44868 -1.63875 2.55700 -1.05414 -3.14158 1.05417 -2.55708 1.63868 -0.44877 3.12583 0.05403 0.01852 2.91438 0.00000 -0.00003 -0.00001 0.00001 -0.00006 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00016 -0.00023 0.00001 0.00009 -0.00001 -0.00016 0.00000 0.00027 0.00006 -0.00024 0.00001 0.00008 0.00003 0.00003 0.00003 0.00006 0.00018 0.00027 -0.00009 0.00000 0.00000 0.00016 0.00000 -0.00009 0.00004 -0.00008 -0.00079 0.00087 -0.00005 -0.00011 0.00006 0.00018 0.00029 -0.00008 0.00002 -0.00013 0.00002 0.00002 0.00006 0.00002 -0.00028 -0.00037 0.00029 0.00020 -0.00139 -0.00013 0.00028 -0.00036 0.00000 0.00003 0.00028 -0.00031 0.00037 -0.00023 0.00003 0.00007 0.00012 -0.00004 0.00000 0.00005 -0.00010 -0.00006 -0.00001 0.00012 0.00139 -0.00028 0.00039 0.00006 0.00009 0.00000 -0.00005 -0.00009 0.00007 0.00000 -0.00018 -0.00002 0.00006 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00014 -0.00003 0.00002 0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00007 -0.00019 0.00012 0.00002 0.00006 -0.00004 -0.00001 -0.00012 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00000 0.00016 0.00000 -0.00020 -0.00035 -0.00025 -0.00002 -0.00016 0.00020 0.00000 0.00005 -0.00016 0.00016 0.00000 0.00031 0.00014 0.00012 0.00010 0.00002 0.00000 -0.00002 -0.00008 -0.00010 -0.00012 0.00002 0.00026 0.00016 -0.00016 -0.00010 -0.00015 0.00001 0.00004 -0.00010 -0.00009 -0.00001 0.00008 0.00004 -0.00018 0.00001 0.00004 0.00002 0.00001 0.00002 0.00002 0.00016 0.00013 -0.00012 0.00002 0.00001 0.00021 0.00000 -0.00013 0.00005 -0.00001 -0.00098 0.00099 -0.00003 -0.00005 0.00002 0.00017 0.00017 -0.00011 0.00002 -0.00010 0.00002 0.00002 0.00002 0.00002 -0.00012 -0.00036 0.00009 -0.00015 -0.00165 -0.00015 0.00012 -0.00016 0.00001 0.00008 0.00012 -0.00016 0.00037 0.00009 0.00017 0.00019 0.00022 -0.00003 0.00000 0.00003 -0.00019 -0.00016 -0.00013 0.00015 0.00165 -0.00012 0.00023 2.78145 2.88997 2.83138 2.04432 2.92643 2.78143 2.82411 3.03408 2.03014 2.89003 2.83135 2.04432 2.06231 2.06137 2.06231 1.65200 2.29224 2.12174 2.30917 1.50581 2.38652 2.24017 2.38655 2.42217 1.43652 1.52918 2.32874 2.42527 2.42198 1.47301 1.65202 2.29221 2.12168 2.30915 1.93450 1.92007 1.93451 1.88811 1.89726 1.88811 0.01867 -3.03003 2.91877 -0.12993 -0.05569 -3.12598 -0.01839 -2.91473 3.14158 -0.00017 -0.01868 -2.91865 3.03002 0.13004 0.44885 -1.63856 2.55721 -1.05417 -3.14158 1.05419 -2.55727 1.63851 -0.44890 3.12598 0.05568 0.01839 2.91461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.001286 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.335134e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 3 4 7 9 9 9 2 3 4 5 3 7 9 4 6 7 7 8 10 11 12 1.4719 1.5294 1.4983 1.0818 1.5487 1.4719 1.4945 1.6055 1.0743 1.5294 1.4983 1.0818 1.0913 1.0908 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 4 1 1 3 7 1 1 2 2 4 6 1 2 2 3 4 2 2 2 10 10 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 9 9 9 9 9 9 4 5 5 5 7 9 9 9 6 7 4 6 6 7 7 4 8 8 8 10 11 12 11 12 12 94.6513 131.3263 121.5593 132.313 86.2755 136.7367 128.3403 136.7394 138.7871 82.3035 87.6158 133.4834 138.9008 138.7709 84.4005 94.6528 131.3244 121.5535 132.3109 110.8373 110.0178 110.8383 108.1794 108.7038 108.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 4 4 5 5 5 5 2 5 9 9 1 1 9 9 1 1 1 3 3 3 7 7 7 1 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 2 2 2 2 3 3 4 4 3 3 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 9 7 9 6 7 7 7 4 6 4 8 4 8 10 11 12 10 11 12 10 11 12 8 8 2 1.0771 -173.5869 167.2279 -7.436 -3.0966 -179.0968 -1.0609 -166.9923 179.9991 -0.0141 -1.0771 -167.2176 173.5866 7.4461 25.7077 -93.8933 146.505 -60.398 -179.999 60.3993 -146.5098 93.8892 -25.7125 179.0971 3.0956 1.0609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,7,2,3/E:(3,4)/CRV:2.3,6.5/rA:12CCC5C3HHCHCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3s4;s7;s2;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 1.476646 0.000000 1.539180 1.553645 0.000000 1.494906 2.183155 1.633060 0.000000 1.079098 2.337966 2.306203 2.362413 0.000000 2.450801 2.430845 1.071547 2.538844 2.935010 0.000000 2.016452 1.476955 1.538580 1.495412 3.087910 2.451173 0.000000 3.087982 2.338486 2.306015 2.363031 4.151353 2.936582 1.079055 0.000000 2.761268 1.492008 2.754489 3.674492 3.294012 3.280932 2.761336 3.294312 0.000000 3.001075 2.141453 3.085344 4.181896 3.189000 3.397201 3.546173 4.185655 1.090388 0.000000 3.288392 2.128027 3.617240 4.195947 3.787657 4.285732 3.288581 3.787858 1.090532 1.764609 0.000000 3.545969 2.141346 3.084965 4.181754 4.185222 3.397490 3.000689 3.188953 1.090383 1.770103 1.764608 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,7,2,3/E:(3,4)/CRV:2.3,6.5/rA:12CCC5C3HHCHCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3s4;s7;s2;s9;s9;s9;/rC:;;;;;;;;;;;; 9.4833933 3.8107972 3.3998822 -10.61124 -10.59899 -10.57655 -10.57653 -10.55932 -10.52418 -1.12686 -0.86378 -0.77899 -0.71992 -0.69852 -0.62071 -0.53635 -0.52212 -0.50596 -0.47116 -0.46200 -0.43269 -0.34095 -0.33747 -0.25334 0.06523 0.08395 0.09440 0.11024 0.11856 0.12328 0.14652 0.14836 0.15449 0.19618 0.20368 0.24200 0.25506 0.28860 0.32036 0.32672 0.35574 0.38850 0.41483 0.42766 0.47954 0.49550 0.50415 0.51965 0.54405 0.56544 0.57800 0.57943 0.58760 0.60508 0.61291 0.62986 0.63678 0.64522 0.66600 0.71743 0.74486 0.81053 0.84264 0.87298 0.91286 0.93980 0.94968 0.98105 1.03341 1.13076 1.20718 1.28770 1.33579 1.39599 1.47312 1.52152 1.52994 1.55387 1.61889 1.64393 1.67843 1.69976 1.70799 1.70990 1.73531 1.79810 1.85323 1.85366 1.89825 1.92711 1.95630 1.99279 2.04453 2.06963 2.15800 2.18885 2.19375 2.25652 2.30844 2.37761 2.48992 2.53429 2.65680 2.74368 2.75311 2.81361 2.84343 2.86105 2.96372 3.12197 3.14073 3.16782 3.19319 3.20318 3.27765 3.33873 3.58892 3.63236 3.67803 3.79167 3.80292 4.13206 4.22278 23.56899 23.70696 23.80416 23.81409 23.86538 24.05547 1-A. -4.3066 -0.0004 1.7793 4.6597 -44.6310 -32.0430 -35.1096 0.0009 2.2271 -0.0024 -7.3698 5.2182 2.1516 0.0009 2.2271 -0.0024 -37.8270 0.0052 7.4169 -0.5680 0.0028 3.3647 -2.9884 -0.0044 0.7758 -0.0016 -452.3865 -119.0149 -83.7312 0.0106 11.7754 0.0032 -0.0128 9.0165 -0.0061 -87.4183 -80.9841 -42.2136 -0.0011 -1.2617 -0.0003 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,7,2,3/E:(3,4)/CRV:2.3,6.5/rA:12CCC5C3HHCHCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3s4;s7;s2;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 1.471934 0.000000 1.529383 1.548653 0.000000 1.498299 2.183842 1.605524 0.000000 1.081785 2.332340 2.289346 2.365881 0.000000 2.442340 2.417049 1.074282 2.516205 2.911916 0.000000 2.012872 1.471917 1.529433 1.498279 3.084750 2.442263 0.000000 3.084737 2.332310 2.289333 2.365846 4.146005 2.911664 1.081789 0.000000 2.757491 1.494458 2.739182 3.675695 3.283548 3.238867 2.757500 3.283554 0.000000 2.988828 2.141184 3.062073 4.169416 3.164685 3.342703 3.536011 4.167598 1.091317 0.000000 3.294027 2.130581 3.607827 4.217290 3.790717 4.250786 3.294015 3.790726 1.090825 1.767396 0.000000 3.536013 2.141197 3.062097 4.169444 4.167605 3.342630 2.988891 3.164740 1.091317 1.773634 1.767396 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,7,2,3/E:(3,4)/CRV:2.3,6.5/rA:12CCC5C3HHCHCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3s4;s7;s2;s9;s9;s9;/rC:;;;;;;;;;;;; 9.5913111 3.8307599 3.4066818 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 4.37D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 -1.69436018e+00 -1.53218571e-04 7.00012277e-01 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 1 1 6 1 6 1 1 1 0.001523006 0.006913237 -0.000673359 -0.004377956 0.000099464 -0.002584450 0.000478435 -0.000121802 0.013957362 -0.000159467 0.000124528 -0.005089396 0.000130905 -0.001565373 -0.001112115 0.000009186 0.000031427 -0.001678780 0.001458105 -0.007045836 -0.000582199 0.000138849 0.001571638 -0.001123642 0.001152835 -0.000009083 -0.000769432 -0.000097675 -0.000665658 -0.000391826 -0.000161346 0.000001096 0.000440053 -0.000094878 0.000666362 -0.000392217 0.013957362 0.003176102 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -231.986082180659 -231.986085217044 -0.000003036385 -231.986085355047 -0.000000138003 -231.986085393278 -0.000000038231 -231.986085396691 -0.000000003413 -231.986085397108 -0.000000000417 -231.986085397156 -0.000000000047 -231.986085397159 -0.000000000004 -231.986085397 8 2.310867737086e+02 -9.597687963552e+02 2.852982154761e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834579 LenY= 6678816714 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. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT603.200S Wed Jan 3 12:08:50 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H C H C H H H -0.174598 0.055156 -0.299969 -0.123639 0.231096 0.239456 -0.174864 0.231137 -0.732370 0.243562 0.261457 0.243577 0.00000 -10.61060 -10.59976 -10.57697 -10.57696 -10.56059 -10.52391 -1.13332 -0.86506 -0.78166 -0.72252 -0.69876 -0.62035 -0.53590 -0.52293 -0.50649 -0.47199 -0.46247 -0.43419 -0.34047 -0.33849 -0.25537 0.06346 0.08299 0.09447 0.10978 0.11947 0.12293 0.14693 0.15088 0.15591 0.19706 0.20912 0.24273 0.25299 0.28937 0.32057 0.32746 0.35555 0.39035 0.41315 0.42981 0.47793 0.49447 0.50098 0.52338 0.54384 0.56479 0.57934 0.57986 0.59006 0.60472 0.61201 0.62827 0.63853 0.64563 0.66627 0.71756 0.74423 0.80629 0.84550 0.87371 0.91529 0.92995 0.93872 0.98348 1.02395 1.13196 1.20871 1.29819 1.33279 1.40708 1.47891 1.52100 1.53053 1.55174 1.62237 1.64680 1.68440 1.69732 1.70684 1.71972 1.73975 1.80191 1.85075 1.85945 1.90683 1.92796 1.95684 1.99349 2.04766 2.06374 2.15726 2.18853 2.19471 2.26080 2.30785 2.37920 2.48809 2.53112 2.65250 2.73576 2.76452 2.82570 2.84543 2.86396 2.95529 3.11956 3.13460 3.16814 3.19240 3.20358 3.28481 3.34569 3.59680 3.64818 3.68935 3.79285 3.80136 4.12912 4.21819 23.57095 23.72398 23.81475 23.82248 23.86815 24.06031 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H C H C H H H -0.172978 0.052351 -0.293223 -0.132235 0.230658 0.238828 -0.172964 0.230653 -0.730543 0.243700 0.262054 0.243699 0.00000 -1.72418841e+00 3.75637213e-05 7.04568901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3824 0.0001 1.7908 4.7342 -44.6866 -32.0749 -35.1621 0.0001 2.0876 0.0004 -7.3787 5.2329 2.1458 0.0001 2.0876 0.0004 -37.9139 -0.0006 7.3157 -0.6670 0.0002 2.9711 -3.1565 0.0007 1.0085 0.0002 -451.8968 -119.2226 -82.9619 0.0002 10.9550 0.0002 0.0010 8.4018 0.0018 -87.4064 -80.5443 -41.9547 0.0001 -1.1486 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -231.9860854 6.88E-9 3.113E-5 -5.4867638,3.8905514,1.5962124,-0.0006343,1.5500816,0.0001504 C01 [X(C6H6)] 1.7243906 0.0002091 -0.7040739 0.000011096 0.000040535 -0.000012971 -0.000025150 -0.000003979 -0.000109060 -0.000044178 0.000012775 0.000096620 0.000005999 -0.000002562 0.000032016 -0.000011580 -0.000010916 -0.000003172 0.000063496 -0.000006057 -0.000008751 0.000011153 -0.000041420 -0.000021623 -0.000011275 0.000010789 0.000000242 0.000004166 0.000000692 0.000028569 0.000000880 -0.000003408 -0.000003372 -0.000005158 -0.000000051 0.000004715 0.000000550 0.000003602 -0.000003213 72.0642 AuxInfo=1/0/N:9,4,1,7,2,3/E:(3,4)/CRV:2.3,6.5/rA:12CCC5C3HHCHCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3s4;s7;s2;s9;s9;s9;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE51 SINDYJUL Title Card Required ES64L-G16RevC.01 30 C1[X(C6H6)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,7,2,3/E:(3,4)/CRV:2.3,6.5/rA:12CCC5C3HHCHCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3s4;s7;s2;s9;s9;s9;/rC:;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Reac_Iso_186_sym_Nw_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 3 4 7 9 9 9 2 3 4 5 3 7 9 4 6 7 7 8 10 11 12 1.4719 1.5294 1.4983 1.0818 1.5487 1.4719 1.4945 1.6055 1.0743 1.5294 1.4983 1.0818 1.0913 1.0908 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 4 1 1 3 7 1 1 2 2 4 6 1 2 2 3 4 2 2 2 10 10 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 9 9 9 9 9 9 4 5 5 5 7 9 9 9 6 7 4 6 6 7 7 4 8 8 8 10 11 12 11 12 12 94.6513 131.3263 121.5593 132.313 86.2755 136.7367 128.3403 136.7394 138.7871 82.3035 87.6158 133.4834 138.9008 138.7709 84.4005 94.6528 131.3244 121.5535 132.3109 110.8373 110.0178 110.8383 108.1794 108.7038 108.1795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 4 4 5 5 5 5 2 5 9 9 1 1 9 9 1 1 1 3 3 3 7 7 7 1 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 2 2 2 2 3 3 4 4 3 3 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 9 7 9 6 7 7 7 4 6 4 8 4 8 10 11 12 10 11 12 10 11 12 8 8 2 8 1.0771 -173.5869 167.2279 -7.436 -3.0966 -179.0968 -1.0609 -166.9923 179.9991 -0.0141 -1.0771 -167.2176 173.5866 7.4461 25.7077 -93.8933 146.505 -60.398 -179.999 60.3993 -146.5098 93.8892 -25.7125 179.0971 3.0956 1.0609 166.9819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00155 0.00560 0.01003 0.01310 0.02076 0.02369 0.03219 0.04225 0.04397 0.04896 0.05083 0.06832 0.10590 0.12523 0.14281 0.15142 0.15302 0.17237 0.18575 0.19912 0.22676 0.28831 0.29166 0.32262 0.34561 0.34591 0.35535 0.37159 0.37477 0.38888 Angle between quadratic step and forces= 57.12 degrees. 1 2 0.00023113 0.00000011 0.00000019 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.78155 2.89012 2.83137 2.04428 2.92653 2.78152 2.82412 3.03400 2.03010 2.89021 2.83134 2.04429 2.06229 2.06136 2.06229 1.65198 2.29208 2.12161 2.30930 1.50579 2.38651 2.23996 2.38655 2.42229 1.43647 1.52918 2.32972 2.42428 2.42201 1.47307 1.65200 2.29204 2.12151 2.30926 1.93448 1.92017 1.93449 1.88809 1.89724 1.88809 0.01880 -3.02966 2.91868 -0.12978 -0.05405 -3.12583 -0.01852 -2.91457 3.14158 -0.00025 -0.01880 -2.91850 3.02966 0.12996 0.44868 -1.63875 2.55700 -1.05414 -3.14158 1.05417 -2.55708 1.63868 -0.44877 3.12583 0.05403 0.01852 2.91438 0.00000 -0.00003 -0.00001 0.00001 -0.00006 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00005 -0.00001 0.00003 -0.00014 -0.00007 -0.00003 -0.00001 0.00004 -0.00015 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00014 -0.00003 -0.00018 0.00003 0.00004 0.00050 0.00000 -0.00022 0.00003 0.00002 -0.00121 0.00119 0.00006 -0.00004 -0.00001 0.00017 0.00007 -0.00014 0.00005 -0.00014 0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00074 -0.00012 -0.00085 -0.00199 -0.00017 0.00001 0.00006 0.00002 0.00025 0.00001 -0.00006 0.00074 0.00067 0.00054 0.00056 0.00060 -0.00004 -0.00002 0.00001 -0.00052 -0.00050 -0.00046 0.00017 0.00201 -0.00001 0.00013 -0.00011 -0.00005 -0.00001 0.00003 -0.00014 -0.00007 -0.00003 -0.00001 0.00004 -0.00015 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00014 -0.00003 -0.00018 0.00003 0.00004 0.00050 0.00000 -0.00022 0.00003 0.00002 -0.00121 0.00119 0.00006 -0.00004 -0.00001 0.00017 0.00007 -0.00014 0.00005 -0.00014 0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00074 -0.00012 -0.00085 -0.00199 -0.00017 0.00001 0.00005 0.00002 0.00025 0.00001 -0.00006 0.00074 0.00067 0.00054 0.00056 0.00060 -0.00004 -0.00002 0.00001 -0.00052 -0.00050 -0.00046 0.00017 0.00201 -0.00001 0.00013 2.78145 2.89006 2.83136 2.04431 2.92639 2.78145 2.82409 3.03399 2.03014 2.89006 2.83136 2.04431 2.06231 2.06136 2.06231 1.65200 2.29221 2.12158 2.30912 1.50582 2.38655 2.24046 2.38655 2.42207 1.43650 1.52921 2.32851 2.42546 2.42207 1.47303 1.65200 2.29221 2.12158 2.30912 1.93453 1.92003 1.93453 1.88811 1.89724 1.88811 0.01878 -3.03040 2.91855 -0.13063 -0.05604 -3.12600 -0.01850 -2.91451 3.14159 0.00000 -0.01878 -2.91855 3.03040 0.13063 0.44922 -1.63818 2.55759 -1.05419 3.14159 1.05418 -2.55760 1.63818 -0.44923 3.12600 0.05604 0.01850 2.91451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.001136 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.116722e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 3 4 7 9 9 9 2 3 4 5 3 7 9 4 6 7 7 8 10 11 12 1.4719 1.5294 1.4983 1.0818 1.5487 1.4719 1.4945 1.6055 1.0743 1.5294 1.4983 1.0818 1.0913 1.0908 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 4 1 1 3 7 1 1 2 2 4 6 1 2 2 3 4 2 2 2 10 10 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 9 9 9 9 9 9 4 5 5 5 7 9 9 9 6 7 4 6 6 7 7 4 8 8 8 10 11 12 11 12 12 94.6513 131.3263 121.5593 132.313 86.2755 136.7367 128.3403 136.7394 138.7871 82.3035 87.6158 133.4834 138.9008 138.7709 84.4005 94.6528 131.3244 121.5535 132.3109 110.8373 110.0178 110.8383 108.1794 108.7038 108.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 4 4 5 5 5 5 2 5 9 9 1 1 9 9 1 1 1 3 3 3 7 7 7 1 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 2 2 2 2 3 3 4 4 3 3 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 9 7 9 6 7 7 7 4 6 4 8 4 8 10 11 12 10 11 12 10 11 12 8 8 2 1.0771 -173.5869 167.2279 -7.436 -3.0966 -179.0968 -1.0609 -166.9923 179.9991 -0.0141 -1.0771 -167.2176 173.5866 7.4461 25.7077 -93.8933 146.505 -60.398 180.001 60.3993 -146.5098 93.8892 -25.7125 179.0971 3.0956 1.0609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 211.3977217734 12 12 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.471934 0.000000 1.529383 1.548653 0.000000 1.498299 2.183842 1.605524 0.000000 1.081785 2.332340 2.289346 2.365881 0.000000 2.442340 2.417049 1.074282 2.516205 2.911916 0.000000 2.012872 1.471917 1.529433 1.498279 3.084750 2.442263 0.000000 3.084737 2.332310 2.289333 2.365846 4.146005 2.911664 1.081789 0.000000 2.757491 1.494458 2.739182 3.675695 3.283548 3.238867 2.757500 3.283554 0.000000 2.988828 2.141184 3.062073 4.169416 3.164685 3.342703 3.536011 4.167598 1.091317 0.000000 3.294027 2.130581 3.607827 4.217290 3.790717 4.250786 3.294015 3.790726 1.090825 1.767396 0.000000 3.536013 2.141197 3.062097 4.169444 4.167605 3.342630 2.988891 3.164740 1.091317 1.773634 1.767396 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,7,2,3/E:(3,4)/CRV:2.3,6.5/rA:12CCC5C3HHCHCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3s4;s7;s2;s9;s9;s9;/rC:;;;;;;;;;;;; 9.5913111 3.8307599 3.4066818 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 4.37D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -231.986085397158 -231.986085397 1 2.310867724028e+02 -9.597687999562e+02 2.852982203828e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834579 LenY= 6678816714 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3535 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=54993446. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 3.23D+01 2.34D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 5.95D+00 9.21D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 1.05D-01 8.84D-02. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 6.01D-04 6.05D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 2.94D-06 3.52D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 9.33D-09 1.91D-05. 25 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 4.26D-11 1.47D-06. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 1.39D-13 1.12D-07. 2 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 5.68D-16 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 246 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.782 0.000 55.015 -0.524 0.000 46.927 74.604 0.000 71.296 -0.327 -0.001 67.064 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT558.300S Wed Jan 3 12:09:14 2024 -10.61060 -10.59976 -10.57697 -10.57696 -10.56059 -10.52391 -1.13332 -0.86506 -0.78166 -0.72252 -0.69876 -0.62035 -0.53590 -0.52293 -0.50649 -0.47199 -0.46247 -0.43419 -0.34047 -0.33849 -0.25537 0.06346 0.08299 0.09447 0.10978 0.11947 0.12293 0.14693 0.15088 0.15591 0.19706 0.20912 0.24273 0.25299 0.28937 0.32057 0.32746 0.35555 0.39035 0.41315 0.42981 0.47793 0.49447 0.50098 0.52338 0.54384 0.56479 0.57934 0.57986 0.59006 0.60472 0.61201 0.62827 0.63853 0.64563 0.66627 0.71756 0.74423 0.80629 0.84550 0.87371 0.91529 0.92995 0.93872 0.98348 1.02395 1.13196 1.20871 1.29819 1.33279 1.40708 1.47891 1.52100 1.53053 1.55174 1.62237 1.64680 1.68440 1.69732 1.70684 1.71972 1.73975 1.80191 1.85075 1.85945 1.90683 1.92796 1.95684 1.99349 2.04766 2.06374 2.15726 2.18853 2.19472 2.26080 2.30785 2.37920 2.48809 2.53112 2.65250 2.73576 2.76452 2.82570 2.84543 2.86396 2.95529 3.11956 3.13460 3.16814 3.19240 3.20358 3.28481 3.34569 3.59680 3.64818 3.68935 3.79285 3.80136 4.12912 4.21819 23.57095 23.72398 23.81475 23.82248 23.86815 24.06031 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H C H C H H H -0.172978 0.052351 -0.293223 -0.132235 0.230658 0.238828 -0.172964 0.230653 -0.730543 0.243700 0.262054 0.243699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 C C C C C C 0.057680 0.052351 -0.054395 -0.132235 0.057688 0.018910 0.00000 -1.72418799e+00 3.75975744e-05 7.04568584e-01 6.37823551e+01 5.16192242e-05 5.50153769e+01 -5.23742031e-01 2.94135092e-05 4.69272839e+01 -3.0980 -0.0005 -0.0005 0.0006 10.2210 11.8512 187.5405 278.2012 293.4463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 187.5385 278.2008 293.4461 461.0493 646.7566 681.8672 685.6790 826.4875 847.6087 876.3962 966.1412 973.1722 984.0405 1061.6793 1090.4694 1125.9847 1195.4588 1221.4060 1306.0125 1327.6741 1417.4703 1499.5815 1515.7676 1522.5789 3080.6216 3155.8092 3156.5513 3252.1459 3254.0803 3334.0027 1.0509 2.8701 2.6493 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