Gaussian 16 GINC-N1088 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 15 15 22 23 129 (5D, 7F) def2SVP 39 39 39 39 39 C1[X(C6H9)] C1[X(C6H9)] C1[X(C6H9)] C1[X(C6H9)] C1[X(C6H9)] UwB97XD def2SVP FOpt #popt freq wb97xd def2svp 72.0642 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15/rA:15nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6938,.1419,.1139;.1878,.0157,.0124;-.8394,1.1816,.112;-1.6073,-.1346,-.108;-.7274,-.8269,.9488;-.6069,-.5368,-1.207;2.0751,.7965,-.6706;1.9766,.5602,1.0806;2.166,-.8355,.0085;-.8394,1.8959,-.7086;-.9395,1.6543,1.0867;-.8205,-.4769,1.9747;-.627,-1.9078,.876;-.5927,.0726,-2.1082;-.4992,-1.6,-1.4112; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940560.1.pod_smp.q/Gau-900.inp" -scrdir="/work/2940560.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 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 13 14 15 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 2 7 8 9 3 4 5 6 4 10 11 5 6 12 13 14 15 1.5147 1.0906 1.0906 1.0906 1.557 1.8054 1.5571 1.5569 1.5396 1.088 1.088 1.5396 1.5396 1.088 1.0879 1.088 1.088 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 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 A26 A27 A28 A29 A30 2 2 2 7 7 8 1 1 1 3 3 5 2 2 4 4 10 3 3 5 2 2 4 4 12 2 2 4 4 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 8 9 8 9 9 3 5 6 5 6 6 10 11 10 11 11 5 6 6 12 13 12 13 13 14 15 14 15 15 110.4526 110.435 110.4452 108.4669 108.4855 108.4903 126.1072 126.0979 126.1277 88.7963 88.7998 88.7938 116.3196 116.3172 116.9716 116.9732 112.9852 90.0732 90.0692 90.0682 116.3128 116.3075 116.9807 116.9687 112.9936 116.3171 116.3125 116.969 116.9708 112.9916 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 1 1 2 2 4 4 12 12 -1 -2 179.9814 estimate D2E/DX2|estimate D2E/DX2 179.9954 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 7 7 7 8 8 8 9 9 9 1 1 5 5 6 6 1 1 3 3 6 6 1 1 3 3 5 5 10 10 11 11 3 3 6 6 3 3 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 3 5 6 3 5 6 3 5 6 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 5 6 5 6 12 13 12 13 14 15 14 15 -59.9823 -179.9604 60.0398 59.9996 -59.9785 -179.9782 -179.994 60.0279 -59.9719 68.4965 -68.4478 -155.9359 67.1198 -67.1174 155.9383 68.4478 -68.49 -67.1264 155.9358 -155.9511 67.1111 -68.483 68.463 67.1162 -155.9377 155.9372 -67.1167 155.7167 65.6485 -65.6382 -155.7065 65.6344 -155.6997 155.7037 -65.6304 -65.6451 155.7055 -155.7184 65.6322 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|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 135 A 129 A 213 135 234.7099872330 15 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00572 0.02546 0.02554 0.02931 0.02936 0.03195 0.03239 0.03295 0.03296 0.04696 0.04733 0.05172 0.05500 0.05747 0.05759 0.08685 0.08686 0.13607 0.13850 0.14646 0.15925 0.16000 0.16012 0.20724 0.23849 0.23869 0.25734 0.25883 0.27192 0.30366 0.34742 0.34744 0.34818 0.35044 0.35046 0.35048 0.35050 0.35057 0.35487 -1.16225761e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 A26 A27 A28 A29 A30 A31 A32 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.86042 2.07894 2.07895 2.07895 2.94071 3.42747 2.94048 2.94053 2.90767 2.07798 2.07799 2.90737 2.90745 2.07800 2.07798 2.07800 2.07800 1.92909 1.92902 1.92904 1.89184 1.89188 1.89186 2.20486 2.20472 2.20486 1.54440 1.54435 1.54448 2.03263 2.03266 2.04681 2.04684 1.95801 1.56668 1.56662 1.56678 2.03266 2.03262 2.04680 2.04677 1.95802 2.03271 2.03262 2.04687 2.04675 1.95797 3.14149 3.14169 -1.04734 3.14153 1.04707 1.04704 -1.04727 3.14145 3.14140 1.04709 -1.04737 1.18666 -1.18640 -2.72759 1.18253 -1.18242 2.72770 1.18656 -1.18649 -1.18248 2.72765 -2.72751 1.18263 -1.18662 1.18641 1.18247 -2.72769 2.72755 -1.18261 2.72017 1.15337 -1.15348 -2.72027 1.15350 -2.72025 2.72013 -1.15362 -1.15347 2.72031 -2.72016 1.15361 -0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00004 0.00006 0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00004 0.00003 0.00004 0.00008 -0.00019 0.00012 0.00007 0.00012 0.00008 0.00008 0.00016 0.00011 0.00008 0.00009 0.00008 0.00008 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00002 -0.00008 -0.00007 -0.00008 0.00012 0.00013 0.00008 0.00005 0.00005 -0.00003 -0.00002 0.00002 0.00009 0.00010 0.00005 0.00005 0.00006 -0.00002 -0.00001 0.00003 0.00004 0.00006 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00005 0.00003 0.00008 0.00005 0.00003 0.00008 0.00005 0.00003 0.00008 0.00008 -0.00009 0.00004 -0.00013 0.00011 -0.00006 0.00009 -0.00009 0.00014 -0.00004 0.00001 -0.00017 -0.00008 0.00009 -0.00012 0.00006 -0.00001 0.00017 0.00005 0.00000 0.00003 -0.00002 -0.00004 -0.00004 0.00007 0.00006 0.00001 0.00002 -0.00008 -0.00007 0.00002 -0.00004 -0.00005 -0.00004 0.00001 -0.00008 0.00008 -0.00002 -0.00014 -0.00007 -0.00007 -0.00005 -0.00015 -0.00007 -0.00007 -0.00009 -0.00009 -0.00001 0.00004 -0.00000 -0.00001 -0.00002 -0.00000 0.00003 0.00008 -0.00003 -0.00008 0.00003 -0.00007 -0.00004 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00013 0.00002 -0.00001 -0.00005 0.00007 0.00002 0.00000 -0.00005 -0.00004 0.00001 0.00004 0.00002 0.00008 0.00000 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00005 0.00001 0.00001 0.00007 -0.00011 -0.00006 -0.00006 -0.00001 -0.00012 -0.00008 -0.00002 0.00005 -0.00004 0.00004 -0.00008 -0.00000 0.00008 0.00000 0.00013 0.00006 0.00006 -0.00002 0.00004 0.00003 0.00012 0.00011 -0.00012 0.00001 0.00001 0.00014 -0.00001 -0.00011 -0.00002 -0.00012 -0.00002 -0.00000 -0.00001 -0.00001 0.00009 -0.00027 0.00020 0.00005 -0.00002 0.00001 0.00001 0.00011 -0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00005 0.00001 -0.00010 0.00004 0.00016 0.00001 0.00002 0.00003 -0.00002 0.00001 0.00004 0.00010 0.00024 0.00007 0.00004 0.00001 0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00005 0.00009 -0.00001 0.00002 0.00000 0.00011 0.00003 0.00002 0.00013 0.00005 0.00004 0.00015 -0.00003 -0.00015 -0.00002 -0.00014 -0.00001 -0.00014 0.00007 -0.00003 0.00010 -0.00000 -0.00007 -0.00017 -0.00001 0.00010 0.00001 0.00012 0.00005 0.00015 0.00009 0.00003 0.00015 0.00009 -0.00016 -0.00003 0.00008 0.00020 -0.00000 -0.00008 -0.00010 -0.00018 2.86039 2.07894 2.07894 2.07895 2.94080 3.42720 2.94068 2.94058 2.90765 2.07799 2.07800 2.90749 2.90740 2.07800 2.07800 2.07798 2.07799 1.92905 1.92904 1.92902 1.89186 1.89189 1.89188 2.20481 2.20472 2.20476 1.54444 1.54451 1.54449 2.03265 2.03269 2.04679 2.04685 1.95806 1.56678 1.56685 1.56685 2.03269 2.03263 2.04685 2.04677 1.95805 2.03271 2.03264 2.04684 2.04677 1.95802 3.14158 3.14169 -1.04732 3.14154 1.04718 1.04708 -1.04726 3.14158 3.14146 1.04713 -1.04723 1.18663 -1.18656 -2.72761 1.18239 -1.18244 2.72756 1.18663 -1.18653 -1.18239 2.72765 -2.72757 1.18246 -1.18663 1.18651 1.18248 -2.72757 2.72760 -1.18246 2.72026 1.15339 -1.15332 -2.72019 1.15334 -2.72029 2.72021 -1.15341 -1.15347 2.72023 -2.72027 1.15343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000015 0.000307 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.419387e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 2 7 8 9 3 4 5 6 4 10 11 5 6 12 13 14 15 1.5137 1.1001 1.1001 1.1001 1.5562 1.8137 1.556 1.5561 1.5387 1.0996 1.0996 1.5385 1.5386 1.0996 1.0996 1.0996 1.0996 -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 = 0.0001|-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 A26 A27 A28 A29 A30 2 2 2 7 7 8 1 1 1 3 3 5 2 2 4 4 10 3 3 5 2 2 4 4 12 2 2 4 4 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 8 9 8 9 9 3 5 6 5 6 6 10 11 10 11 11 5 6 6 12 13 12 13 13 14 15 14 15 15 110.5289 110.5246 110.526 108.3946 108.3969 108.3954 126.3294 126.3209 126.3293 88.4877 88.4846 88.4924 116.4612 116.463 117.2737 117.2752 112.186 89.7641 89.7605 89.77 116.4627 116.4607 117.2728 117.2712 112.1863 116.466 116.4605 117.2768 117.27 112.1832 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 1 2 4 12 -1 179.9941 -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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 7 7 7 8 8 8 9 9 9 1 1 5 5 6 6 1 1 3 3 6 6 1 1 3 3 5 5 10 10 11 11 3 3 6 6 3 3 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 3 5 6 3 5 6 3 5 6 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 5 6 5 6 12 13 12 13 14 15 14 -60.008 179.9965 59.9927 59.9911 -60.0044 179.9918 179.9892 59.9937 -60.0101 67.9908 -67.9758 -156.2793 67.7541 -67.7479 156.2855 67.9848 -67.9811 -67.7512 156.2829 -156.2745 67.7596 -67.9884 67.9763 67.7504 -156.2849 156.277 -67.7583 155.854 66.0831 -66.0893 -155.8602 66.0904 -155.8589 155.8519 -66.0975 -66.0889 155.8622 -155.8539 -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|-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 Grimme-D2 -0.0074620235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15/rA:15nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6938,.1419,.1139;.1878,.0157,.0124;-.8394,1.1816,.112;-1.6073,-.1346,-.108;-.7274,-.8269,.9488;-.6069,-.5368,-1.207;2.0751,.7965,-.6706;1.9766,.5602,1.0806;2.166,-.8355,.0085;-.8394,1.8959,-.7086;-.9395,1.6543,1.0867;-.8205,-.4769,1.9747;-.6271,-1.9078,.876;-.5927,.0726,-2.1082;-.4992,-1.6001,-1.4112; 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5.8829840 3.6103912 3.6103222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15/rA:15nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6943,.1419,.1139;.1893,.0158,.0127;-.8418,1.1772,.1114;-1.6141,-.1354,-.1085;-.73,-.8246,.9453;-.6099,-.5353,-1.2034;2.0803,.8015,-.6774;1.9813,.564,1.0885;2.1719,-.8435,.0082;-.8404,1.905,-.7129;-.9413,1.662,1.0933;-.8219,-.4778,1.9848;-.6269,-1.9174,.8797;-.5925,.0745,-2.1183;-.4985,-1.6081,-1.4173; 0.000000 1.513667 0.000000 2.739294 1.556156 0.000000 3.327408 1.813742 1.538675 0.000000 2.739084 1.556036 2.171419 1.538516 0.000000 2.739208 1.556062 2.171376 1.538554 2.171445 0.000000 1.100130 2.160879 3.049912 3.853545 3.629773 3.049743 0.000000 1.100132 2.160826 3.049737 3.853399 3.049594 3.629815 1.784492 0.000000 1.100134 2.160845 3.629922 3.853390 3.049549 3.049809 1.784520 1.784504 0.000000 3.196387 2.270630 1.099620 2.264362 3.195738 2.499790 3.122385 3.606275 4.141045 0.000000 3.196324 2.270655 1.099625 2.264383 2.499933 3.195737 3.606377 3.122114 4.140936 1.825250 0.000000 3.196135 2.270545 2.499859 2.264215 1.099628 3.195764 4.140831 3.121969 3.606025 3.599446 2.321202 0.000000 3.196079 2.270515 3.195762 2.264189 1.099619 2.499975 4.140755 3.606055 3.121859 4.146440 3.599519 1.825255 0.000000 3.196358 2.270609 2.499845 2.264296 3.195784 1.099629 3.122261 4.140935 3.606447 2.321069 3.599437 4.146450 3.599571 0.000000 3.196208 2.270546 3.195741 2.264218 2.499976 1.099631 3.606130 4.140875 3.122144 3.599388 4.146479 3.599571 2.321359 1.825233 0.000000 C6H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15/rA:15nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9177,-.0001,.0001;-.4041,-.0001,0;.5179,-.3122,1.2142;1.4097,.0002,-.0002;.5175,1.2076,-.3367;.5178,-.8954,-.8774;-2.3035,-.9926,.2767;-2.3035,.7357,.7213;-2.3035,.2566,-.9977;.511,-1.3488,1.5809;.5108,.4189,2.0355;.5105,2.0436,.3777;.5103,1.5534,-1.3805;.5109,-1.9723,-.6549;.5106,-.6948,-1.9586; 5.8829840 3.6103912 3.6103222 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= 135 135 135 135 135 MxSgAt= 15 MxSgA2= 15. 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 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= 135 135 135 135 135 MxSgAt= 15 MxSgA2= 15. 1 0.7531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C H H H H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 0.09831 0.08747 0.01074 0.46838 0.01076 0.01079 -0.00090 -0.00091 -0.00090 -0.00050 -0.00050 -0.00050 -0.00050 -0.00050 -0.00050 110.51499 98.33811 12.07628 526.54764 12.09214 12.12630 -4.04192 -4.04974 -4.04488 -2.24387 -2.24954 -2.24787 -2.24340 -2.24639 -2.23683 39.43450 35.08948 4.30912 187.88529 4.31478 4.32697 -1.44226 -1.44505 -1.44331 -0.80067 -0.80269 -0.80210 -0.80050 -0.80157 -0.79816 36.86383 32.80206 4.02821 175.63739 4.03350 4.04490 -1.34824 -1.35085 -1.34923 -0.74847 -0.75037 -0.74981 -0.74832 -0.74932 -0.74613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.093627 0.037177 0.091841 0.874717 0.091859 0.091749 0.004841 0.004841 0.004840 -0.003055 -0.003049 -0.003048 -0.003053 -0.003058 -0.003057 -0.046815 -0.018598 -0.034294 -0.437358 -0.048177 -0.055267 -0.003300 -0.006113 0.002154 0.009646 0.001666 -0.011027 0.012487 -0.009568 0.005960 -0.046812 -0.018580 -0.057548 -0.437358 -0.043682 -0.036482 -0.001541 0.001272 -0.006994 -0.006591 0.001383 0.014075 -0.009434 0.012626 -0.002903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.000007 -0.000008 -0.023744 0.000009 0.015400 0.008341 -0.004084 -0.002209 0.006291 -0.008304 -0.006588 0.000923 0.008739 -0.002150 0.007381 0.000014 -0.000020 0.004042 -0.000234 0.018471 -0.022651 -0.004906 0.005991 -0.001083 -0.003731 0.006290 0.009061 0.002556 -0.008843 -0.005328 -0.000001 -0.000006 -0.004116 0.000000 0.012122 -0.008011 0.004772 -0.003150 -0.001623 0.009811 -0.012730 0.002127 0.006481 0.006241 -0.011934 -1.0E-4 0.9689 0.2476 -1.0E-4 -0.2476 0.9689 1.0 1.0E-4 1.0E-4 -0.0468 -0.0468 0.0936 -6.282 -6.282 12.564 -2.242 -2.241 4.483 -2.095 -2.095 4.191 1 C 13 2.0E-4 0.9592 0.2827 3.0E-4 -0.2827 0.9592 1.0 -1.0E-4 -4.0E-4 -0.0186 -0.0186 0.0372 -2.496 -2.493 4.989 -0.891 -0.89 1.78 -0.833 -0.832 1.664 2 C 13 3.0E-4 0.1696 0.9855 0.1823 0.969 -0.1668 0.9832 -0.1797 0.0306 -0.0583 -0.0381 0.0963 -7.817 -5.106 12.924 -2.789 -1.822 4.611 -2.608 -1.703 4.311 3 C 13 2.0E-4 -0.4706 0.8823 1.0E-4 0.8823 0.4706 1.0 0.0 -2.0E-4 -0.4374 -0.4374 0.8747 -58.689 -58.689 117.379 -20.942 -20.942 41.884 -19.577 -19.577 39.153 4 C 13 -2.0E-4 0.769 -0.6392 -0.182 0.6285 0.7562 0.9833 0.1165 0.1398 -0.0583 -0.0381 0.0963 -7.818 -5.106 12.924 -2.79 -1.822 4.612 -2.608 -1.703 4.311 5 C 13 1.0E-4 0.9383 0.3459 0.1829 -0.34 0.9225 0.9831 0.0632 -0.1716 -0.0582 -0.038 0.0962 -7.813 -5.102 12.914 -2.788 -1.82 4.608 -2.606 -1.702 4.308 6 C 13 -1.0E-4 0.7685 -0.6399 0.6382 0.4927 0.5916 0.7699 -0.4083 -0.4905 -0.0073 -0.0029 0.0101 -3.881 -1.525 5.406 -1.385 -0.544 1.929 -1.294 -0.509 1.803 7 H 1 0.0 0.9383 0.3459 -0.6383 -0.2662 0.7223 0.7698 -0.2208 0.5989 -0.0073 -0.0029 0.0101 -3.881 -1.526 5.407 -1.385 -0.545 1.929 -1.295 -0.509 1.804 8 H 1 1.0E-4 0.1696 0.9855 -0.6383 0.7587 -0.1305 0.7698 0.629 -0.1083 -0.0073 -0.0029 0.0101 -3.881 -1.526 5.406 -1.385 -0.544 1.929 -1.294 -0.509 1.803 9 H 1 -0.0325 -0.436 0.8994 0.9184 0.3419 0.1989 -0.3942 0.8325 0.3893 -0.0112 -0.007 0.0182 -5.982 -3.711 9.693 -2.135 -1.324 3.459 -1.995 -1.238 3.233 10 H 1 0.0327 0.7111 0.7024 0.9183 0.256 -0.3019 -0.3945 0.6549 -0.6446 -0.0112 -0.007 0.0182 -5.982 -3.71 9.692 -2.134 -1.324 3.458 -1.995 -1.238 3.233 11 H 1 -0.0326 0.9969 -0.0722 0.9183 0.0014 -0.3959 0.3945 0.0792 0.9155 -0.0112 -0.007 0.0182 -5.982 -3.71 9.691 -2.134 -1.324 3.458 -1.995 -1.237 3.233 12 H 1 -0.0325 -0.2525 0.9671 0.9184 -0.3893 -0.0708 0.3943 0.8858 0.2445 -0.0112 -0.007 0.0182 -5.982 -3.71 9.692 -2.134 -1.324 3.458 -1.995 -1.238 3.233 13 H 1 -0.0328 0.9638 -0.2646 0.9185 0.1335 0.3723 -0.3941 0.2308 0.8896 -0.0112 -0.007 0.0182 -5.98 -3.711 9.691 -2.134 -1.324 3.458 -1.995 -1.238 3.233 14 H 1 -6.11507817e-01 -3.89417952e-05 9.05483990e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006413148 -0.000520595 -0.000447971 0.002096912 0.000155813 0.000179300 0.000512939 -0.011234736 -0.001445326 -0.002037038 -0.000208948 -0.000150952 -0.000453083 0.006915172 -0.009060033 -0.001570429 0.004262590 0.010378820 0.002249428 0.003814603 -0.004593075 0.001691869 0.002430886 0.005660685 0.002799878 -0.005701955 -0.000605317 0.000081476 0.005579157 -0.005264007 -0.000578569 0.003982596 0.006498804 -0.000465727 0.001764503 0.007445485 0.000810171 -0.007626263 0.000250467 0.000336138 0.003644656 -0.006697032 0.000939183 -0.007257480 -0.002149849 0.011234736 0.004499102 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7531 0.7531 open 1 1 1 -233.669152799712 -233.669153512883 -0.000000713171 -233.669153549777 -0.000000036893 -233.669153557973 -0.000000008196 -233.669153559301 -0.000000001328 -233.669153559510 -0.000000000209 -233.669153559582 -0.000000000071 -233.669153559585 -0.000000000003 -233.669153559584 0.000000000001 -233.669153560 9 0.7531 2.308459825727e+02 -1.007829423128e+03 3.089995480036e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444449 LenY= 2147425783 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. 0.7531 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C H H H H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 0.09693 0.09163 0.01037 0.47526 0.01038 0.01040 -0.00088 -0.00088 -0.00088 -0.00049 -0.00050 -0.00050 -0.00049 -0.00049 -0.00049 108.96812 103.01475 11.66224 534.27942 11.67079 11.68975 -3.94321 -3.94507 -3.94553 -2.21140 -2.21548 -2.21534 -2.20567 -2.20978 -2.20583 38.88253 36.75822 4.16138 190.64418 4.16443 4.17119 -1.40703 -1.40770 -1.40786 -0.78908 -0.79054 -0.79049 -0.78704 -0.78850 -0.78709 36.34785 34.36202 3.89010 178.21643 3.89296 3.89928 -1.31531 -1.31593 -1.31609 -0.73764 -0.73900 -0.73896 -0.73573 -0.73710 -0.73579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.091913 0.038466 0.089172 0.877126 0.089232 0.089187 0.004737 0.004738 0.004739 -0.003064 -0.003061 -0.003059 -0.003059 -0.003064 -0.003061 -0.045957 -0.019228 -0.055582 -0.438571 -0.033874 -0.044331 0.001663 -0.002275 -0.006495 0.003242 -0.008067 0.011443 -0.000682 0.013341 -0.010093 -0.045956 -0.019238 -0.033590 -0.438555 -0.055358 -0.044856 -0.006400 -0.002463 0.001756 -0.000178 0.011128 -0.008384 0.003741 -0.010277 0.013153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.000002 0.000011 0.006169 0.000164 -0.023766 0.017663 0.005995 -0.004444 -0.001550 0.006718 -0.002970 -0.008596 -0.005910 0.008876 0.001877 -0.000004 -0.000012 -0.023920 -0.000190 0.006612 0.017266 -0.001671 -0.004357 0.006027 -0.006041 -0.008536 -0.002801 0.006845 0.001693 0.008844 0.000001 0.000007 -0.006052 -0.000004 -0.006481 0.012550 -0.002437 0.004710 -0.002273 -0.012437 0.008090 0.007702 -0.012357 0.004261 0.004741 -0.0 0.8105 -0.5858 0.0 0.5858 0.8105 1.0 0.0 -0.0 -0.046 -0.046 0.0919 -6.167 -6.167 12.334 -2.201 -2.2 4.401 -2.057 -2.057 4.114 1 C 13 3.0E-4 -0.4574 0.8892 -1.0E-4 0.8892 0.4574 1.0 2.0E-4 -2.0E-4 -0.0192 -0.0192 0.0385 -2.582 -2.58 5.162 -0.921 -0.92 1.842 -0.861 -0.86 1.722 2 C 13 -2.0E-4 0.9686 0.2488 0.1923 -0.2441 0.9505 0.9813 0.048 -0.1862 -0.0571 -0.0369 0.094 -7.667 -4.948 12.616 -2.736 -1.766 4.502 -2.558 -1.651 4.208 3 C 13 -1.0E-4 0.9726 0.2326 2.0E-4 -0.2326 0.9726 1.0 1.0E-4 -1.0E-4 -0.4386 -0.4386 0.8771 -58.852 -58.85 117.702 -21.0 -20.999 41.999 -19.631 -19.63 39.261 4 C 13 0.0 0.2681 0.9634 0.192 0.9455 -0.2631 0.9814 -0.1849 0.0515 -0.0572 -0.0369 0.0941 -7.671 -4.951 12.622 -2.737 -1.767 4.504 -2.559 -1.651 4.21 5 C 13 2.0E-4 -0.6998 0.7143 -0.1923 0.701 0.6868 0.9813 0.1375 0.1344 -0.0571 -0.0369 0.094 -7.668 -4.949 12.617 -2.736 -1.766 4.502 -2.558 -1.651 4.209 6 C 13 1.0E-4 0.2685 0.9633 -0.6368 0.7427 -0.207 0.771 0.6134 -0.171 -0.0071 -0.0028 0.0099 -3.777 -1.493 5.27 -1.348 -0.533 1.881 -1.26 -0.498 1.758 7 H 1 1.0E-4 -0.7 0.7142 0.6368 0.5507 0.5397 0.771 -0.4547 -0.4458 -0.0071 -0.0028 0.0099 -3.777 -1.493 5.27 -1.348 -0.533 1.881 -1.26 -0.498 1.758 8 H 1 -1.0E-4 0.9684 0.2492 -0.6367 -0.1922 0.7467 0.7711 -0.1586 0.6166 -0.0071 -0.0028 0.0099 -3.777 -1.493 5.27 -1.348 -0.533 1.881 -1.26 -0.498 1.758 9 H 1 0.0293 0.6489 0.7603 0.9183 -0.3178 0.2359 0.3947 0.6913 -0.6053 -0.011 -0.0069 0.018 -5.883 -3.703 9.586 -2.099 -1.321 3.421 -1.962 -1.235 3.198 10 H 1 -0.0295 0.9352 -0.3529 0.9183 0.1648 0.36 -0.3948 0.3134 0.8636 -0.011 -0.0069 0.018 -5.883 -3.703 9.586 -2.099 -1.321 3.421 -1.962 -1.235 3.198 11 H 1 -0.0293 -0.3341 0.9421 0.9182 0.3634 0.1574 -0.3949 0.8697 0.2961 -0.011 -0.0069 0.018 -5.884 -3.704 9.588 -2.1 -1.322 3.421 -1.963 -1.235 3.198 12 H 1 0.0294 0.7733 0.6334 0.9182 0.2295 -0.3228 0.395 -0.5911 0.7033 -0.011 -0.0069 0.018 -5.884 -3.704 9.589 -2.1 -1.322 3.421 -1.963 -1.236 3.198 13 H 1 -0.0293 -0.1618 0.9864 0.9183 -0.3941 -0.0373 0.3947 0.9047 0.1601 -0.011 -0.0069 0.018 -5.883 -3.704 9.587 -2.099 -1.322 3.421 -1.962 -1.235 3.198 14 H 1 PT556S Tue Apr 23 17:08:16 2024 -10.33299 -10.32248 -10.30229 -10.30223 -10.30222 -10.30060 -1.03223 -0.82498 -0.76573 -0.76571 -0.64644 -0.63060 -0.54575 -0.54573 -0.50280 -0.50279 -0.49516 -0.43863 -0.41350 -0.41345 -0.39876 -0.39873 -0.27288 0.13742 0.17569 0.18870 0.18870 0.20501 0.20502 0.21815 0.21816 0.22898 0.23756 0.23761 0.28102 0.29180 0.32232 0.32232 0.34755 0.49158 0.49159 0.51825 0.51826 0.53386 0.55679 0.61368 0.61370 0.66625 0.68819 0.68821 0.69442 0.72389 0.72390 0.73066 0.73638 0.75627 0.76280 0.76281 0.77410 0.77413 0.79594 0.79596 0.79652 0.82444 0.82445 0.88809 0.96589 0.96597 1.05203 1.18965 1.19071 1.27822 1.27824 1.30621 1.54253 1.58277 1.58281 1.59478 1.59482 1.60994 1.62046 1.62054 1.67720 1.70918 1.70924 1.72798 1.78722 1.78723 1.84670 1.84670 1.85355 1.93158 1.93162 1.93277 1.99362 1.99782 1.99785 2.09364 2.09365 2.11413 2.11414 2.12672 2.27912 2.30904 2.30945 2.30950 2.33049 2.39035 2.39036 2.45079 2.49584 2.49585 2.56668 2.56670 2.63062 2.71346 2.71352 2.75654 2.93122 2.93126 2.95289 2.95290 2.95901 3.00842 3.01218 3.01219 3.04553 3.15729 3.15736 -10.33233 -10.31072 -10.30145 -10.30140 -10.30140 -10.29897 -1.02206 -0.81937 -0.76195 -0.76193 -0.62988 -0.62502 -0.54396 -0.54395 -0.50029 -0.50028 -0.45687 -0.43773 -0.40688 -0.40683 -0.39130 -0.39126 0.02033 0.13865 0.17733 0.18961 0.18961 0.20618 0.20619 0.21995 0.21995 0.23483 0.24614 0.24619 0.28150 0.29400 0.33231 0.33232 0.35219 0.49457 0.49458 0.51884 0.51885 0.54664 0.60059 0.61888 0.61890 0.67838 0.69132 0.69133 0.70035 0.72869 0.72870 0.73328 0.73726 0.75952 0.76418 0.76419 0.77813 0.77816 0.79854 0.79856 0.80220 0.82602 0.82603 0.89732 0.96650 0.96658 1.05341 1.19066 1.19686 1.28236 1.28237 1.30765 1.55476 1.58440 1.58444 1.59875 1.59878 1.60976 1.62586 1.62595 1.67715 1.71074 1.71080 1.74312 1.80035 1.80035 1.84976 1.84977 1.85589 1.93505 1.93509 1.93915 2.00031 2.00034 2.00128 2.09732 2.09734 2.12580 2.12581 2.12733 2.28170 2.31264 2.31757 2.31761 2.34517 2.39715 2.39715 2.45658 2.49781 2.49782 2.57580 2.57582 2.64377 2.72838 2.72845 2.76853 2.94070 2.94073 2.95612 2.95614 2.96413 3.00965 3.01417 3.01419 3.04920 3.16111 3.16119 2-A. -6.08845308e-01 -1.05666884e-04 1.07883347e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5475 -0.0003 0.0000 1.5475 -41.2873 -36.8440 -36.8447 -0.0008 0.0003 0.0001 -2.9619 1.4813 1.4806 -0.0008 0.0003 0.0001 -12.9800 -1.3158 -1.3957 -1.1947 -0.0013 0.0005 -1.1957 1.3141 1.3963 0.0002 -351.5319 -173.0567 -173.0534 -0.0018 0.0009 0.3634 0.0007 0.3897 0.0005 -85.3610 -85.3612 -57.6847 -0.0001 -0.3881 -0.3671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -233.6691536 0.753106 0. 0.750007 5.695E-9 2.838E-5 -2.1644572,1.0778517,1.0866055,-0.2737638,-0.2192719,-0.0185003 C01 [X(C6H9)] 0.605366 0.0507294 0.0406349 -0.000005682 0.000003406 -0.000000101 -0.000004555 0.000024734 -0.000036365 -0.000031578 0.000040722 0.000031756 0.000101679 0.000047074 -0.000056767 -0.000030606 -0.000055844 0.000082962 -0.000013385 -0.000051397 -0.000024282 -0.000004705 0.000000575 -0.000001413 -0.000001349 -0.000002094 -0.000003091 -0.000003735 0.000001237 -0.000001007 -0.000003104 0.000004005 -0.000007451 -0.000003065 0.000004281 0.000004089 -0.000000038 -0.000005702 0.000006784 0.000000688 -0.000012721 0.000000654 -0.000001344 0.000000840 0.000004981 0.000000781 0.000000885 -0.000000750 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15/rA:15nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6943,.1419,.1139;.1893,.0158,.0127;-.8418,1.1772,.1114;-1.6141,-.1354,-.1085;-.73,-.8246,.9453;-.6099,-.5353,-1.2034;2.0803,.8015,-.6774;1.9813,.564,1.0885;2.1719,-.8435,.0082;-.8404,1.905,-.7129;-.9413,1.662,1.0933;-.8219,-.4778,1.9848;-.6269,-1.9174,.8797;-.5925,.0745,-2.1183;-.4985,-1.6081,-1.4173; Gaussian 16 GINC-N1088 HUILINGS Title Card Required ES64L-G16RevA.03 39 C1[X(C6H9)] UwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15/rA:15nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6943,.1419,.1139;.1893,.0158,.0127;-.8418,1.1772,.1114;-1.6141,-.1354,-.1085;-.73,-.8246,.9453;-.6099,-.5353,-1.2034;2.0803,.8015,-.6774;1.9813,.564,1.0885;2.1719,-.8435,.0082;-.8404,1.905,-.7129;-.9413,1.662,1.0933;-.8219,-.4778,1.9848;-.6269,-1.9174,.8797;-.5925,.0745,-2.1183;-.4985,-1.6081,-1.4173; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940560.1.pod_smp.q/Gau-901.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 2 7 8 9 3 4 5 6 4 10 11 5 6 12 13 14 15 1.5137 1.1001 1.1001 1.1001 1.5562 1.8137 1.556 1.5561 1.5387 1.0996 1.0996 1.5385 1.5386 1.0996 1.0996 1.0996 1.0996 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 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 A26 A27 A28 A29 A30 2 2 2 7 7 8 1 1 1 3 3 5 2 2 4 4 10 3 3 5 2 2 4 4 12 2 2 4 4 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 8 9 8 9 9 3 5 6 5 6 6 10 11 10 11 11 5 6 6 12 13 12 13 13 14 15 14 15 15 110.5289 110.5246 110.526 108.3946 108.3969 108.3954 126.3294 126.3209 126.3293 88.4877 88.4846 88.4924 116.4612 116.463 117.2737 117.2752 112.186 89.7641 89.7605 89.77 116.4627 116.4607 117.2728 117.2712 112.1863 116.466 116.4605 117.2768 117.27 112.1832 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 1 1 2 2 4 4 12 12 -1 -2 179.9941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0057 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 7 7 7 8 8 8 9 9 9 1 1 5 5 6 6 1 1 3 3 6 6 1 1 3 3 5 5 10 10 11 11 3 3 6 6 3 3 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 3 5 6 3 5 6 3 5 6 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 5 6 5 6 12 13 12 13 14 15 14 15 -60.008 179.9965 59.9927 59.9911 -60.0044 179.9918 179.9892 59.9937 -60.0101 67.9908 -67.9758 -156.2793 67.7541 -67.7479 156.2855 67.9848 -67.9811 -67.7512 156.2829 -156.2745 67.7596 -67.9884 67.9763 67.7504 -156.2849 156.277 -67.7583 155.854 66.0831 -66.0893 -155.8602 66.0904 -155.8589 155.8519 -66.0975 -66.0889 155.8622 -155.8539 66.0972 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|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. 0.00204 0.01606 0.01626 0.02774 0.02901 0.02906 0.03494 0.03497 0.03781 0.03876 0.04345 0.04350 0.04609 0.04624 0.05494 0.05547 0.05548 0.12003 0.12243 0.13473 0.13486 0.13576 0.14923 0.15064 0.16622 0.16652 0.23813 0.23896 0.28675 0.30444 0.34286 0.34503 0.34505 0.34599 0.34612 0.34695 0.34701 0.34708 0.35043 Angle between quadratic step and forces= 51.01 degrees. 1 2 0.00017368 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 A26 A27 A28 A29 A30 A31 A32 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.86042 2.07894 2.07895 2.07895 2.94071 3.42747 2.94048 2.94053 2.90767 2.07798 2.07799 2.90737 2.90745 2.07800 2.07798 2.07800 2.07800 1.92909 1.92902 1.92904 1.89184 1.89188 1.89186 2.20486 2.20472 2.20486 1.54440 1.54435 1.54448 2.03263 2.03266 2.04681 2.04684 1.95801 1.56668 1.56662 1.56678 2.03266 2.03262 2.04680 2.04677 1.95802 2.03271 2.03262 2.04687 2.04675 1.95797 3.14149 3.14169 -1.04734 3.14153 1.04707 1.04704 -1.04727 3.14145 3.14140 1.04709 -1.04737 1.18666 -1.18640 -2.72759 1.18253 -1.18242 2.72770 1.18656 -1.18649 -1.18248 2.72765 -2.72751 1.18263 -1.18662 1.18641 1.18247 -2.72769 2.72755 -1.18261 2.72017 1.15337 -1.15348 -2.72027 1.15350 -2.72025 2.72013 -1.15362 -1.15347 2.72031 -2.72016 1.15361 -0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00004 0.00006 0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -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 0.00000 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 -0.00003 0.00000 -0.00002 -0.00001 0.00011 -0.00031 0.00029 0.00006 -0.00011 0.00002 0.00000 0.00013 -0.00016 -0.00000 0.00002 -0.00001 -0.00002 -0.00009 0.00007 -0.00004 0.00003 0.00000 0.00003 -0.00002 0.00012 -0.00019 0.00002 0.00012 -0.00001 -0.00002 0.00004 -0.00004 0.00003 0.00006 0.00015 0.00028 0.00012 0.00006 -0.00002 0.00008 -0.00002 0.00004 -0.00005 0.00003 -0.00006 0.00005 0.00008 0.00023 0.00001 0.00029 0.00013 0.00023 0.00031 0.00015 0.00026 0.00037 0.00021 0.00031 -0.00018 -0.00031 -0.00001 -0.00013 -0.00002 -0.00014 0.00014 0.00001 0.00007 -0.00006 -0.00006 -0.00018 0.00005 0.00014 0.00001 0.00010 0.00002 0.00011 0.00009 -0.00003 0.00018 0.00006 -0.00018 -0.00002 0.00010 0.00026 0.00007 -0.00006 -0.00008 -0.00020 -0.00003 0.00000 -0.00002 -0.00001 0.00011 -0.00031 0.00029 0.00006 -0.00011 0.00002 0.00000 0.00013 -0.00016 -0.00000 0.00002 -0.00001 -0.00002 -0.00009 0.00007 -0.00004 0.00003 0.00000 0.00003 -0.00002 0.00012 -0.00019 0.00002 0.00012 -0.00001 -0.00002 0.00004 -0.00004 0.00003 0.00006 0.00015 0.00028 0.00012 0.00006 -0.00002 0.00008 -0.00002 0.00004 -0.00005 0.00003 -0.00006 0.00005 0.00008 0.00023 0.00001 0.00029 0.00013 0.00023 0.00031 0.00015 0.00026 0.00037 0.00021 0.00031 -0.00018 -0.00031 -0.00001 -0.00013 -0.00002 -0.00014 0.00014 0.00001 0.00007 -0.00006 -0.00006 -0.00018 0.00005 0.00014 0.00001 0.00010 0.00002 0.00011 0.00009 -0.00003 0.00018 0.00006 -0.00018 -0.00002 0.00010 0.00026 0.00007 -0.00006 -0.00008 -0.00020 2.86039 2.07895 2.07893 2.07895 2.94082 3.42716 2.94078 2.94059 2.90756 2.07800 2.07799 2.90751 2.90729 2.07799 2.07800 2.07798 2.07798 1.92900 1.92909 1.92900 1.89187 1.89188 1.89188 2.20484 2.20484 2.20467 1.54442 1.54447 1.54448 2.03261 2.03270 2.04677 2.04687 1.95807 1.56683 1.56689 1.56690 2.03272 2.03260 2.04688 2.04675 1.95806 2.03266 2.03265 2.04681 2.04680 1.95804 3.14172 3.14170 -1.04705 -3.14153 1.04730 1.04735 -1.04712 -3.14148 -3.14141 1.04730 -1.04706 1.18648 -1.18671 -2.72760 1.18240 -1.18244 2.72756 1.18670 -1.18648 -1.18241 2.72759 -2.72756 1.18244 -1.18657 1.18655 1.18248 -2.72759 2.72757 -1.18249 2.72025 1.15334 -1.15330 -2.72022 1.15332 -2.72027 2.72023 -1.15336 -1.15340 2.72025 -2.72025 1.15341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000015 0.000746 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.637182e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 2 7 8 9 3 4 5 6 4 10 11 5 6 12 13 14 15 1.5137 1.1001 1.1001 1.1001 1.5562 1.8137 1.556 1.5561 1.5387 1.0996 1.0996 1.5385 1.5386 1.0996 1.0996 1.0996 1.0996 -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 = 0.0001|-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 A26 A27 A28 A29 A30 2 2 2 7 7 8 1 1 1 3 3 5 2 2 4 4 10 3 3 5 2 2 4 4 12 2 2 4 4 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 8 9 8 9 9 3 5 6 5 6 6 10 11 10 11 11 5 6 6 12 13 12 13 13 14 15 14 15 15 110.5289 110.5246 110.526 108.3946 108.3969 108.3954 126.3294 126.3209 126.3293 88.4877 88.4846 88.4924 116.4612 116.463 117.2737 117.2752 112.186 89.7641 89.7605 89.77 116.4627 116.4607 117.2728 117.2712 112.1863 116.466 116.4605 117.2768 117.27 112.1832 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 1 2 4 12 -1 179.9941 -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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 7 7 7 8 8 8 9 9 9 1 1 5 5 6 6 1 1 3 3 6 6 1 1 3 3 5 5 10 10 11 11 3 3 6 6 3 3 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 3 5 6 3 5 6 3 5 6 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 5 6 5 6 12 13 12 13 14 15 14 -60.008 -180.0035 59.9927 59.9911 -60.0044 -180.0082 -180.0108 59.9937 -60.0101 67.9908 -67.9758 -156.2793 67.7541 -67.7479 156.2855 67.9848 -67.9811 -67.7512 156.2829 -156.2745 67.7596 -67.9884 67.9763 67.7504 -156.2849 156.277 -67.7583 155.854 66.0831 -66.0893 -155.8602 66.0904 -155.8589 155.8519 -66.0975 -66.0889 155.8622 -155.8539 -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|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 135 A 129 A 129 213 135 23 22 234.3222144227 15 15 15 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0074754303 0.000000 1.513667 0.000000 2.739294 1.556156 0.000000 3.327408 1.813742 1.538675 0.000000 2.739084 1.556036 2.171419 1.538516 0.000000 2.739208 1.556062 2.171376 1.538554 2.171445 0.000000 1.100130 2.160879 3.049912 3.853545 3.629773 3.049743 0.000000 1.100132 2.160826 3.049737 3.853399 3.049594 3.629815 1.784492 0.000000 1.100134 2.160845 3.629922 3.853390 3.049549 3.049809 1.784520 1.784504 0.000000 3.196387 2.270630 1.099620 2.264362 3.195738 2.499790 3.122385 3.606275 4.141045 0.000000 3.196324 2.270655 1.099625 2.264383 2.499933 3.195737 3.606377 3.122114 4.140936 1.825250 0.000000 3.196135 2.270545 2.499859 2.264215 1.099628 3.195764 4.140831 3.121969 3.606025 3.599446 2.321202 0.000000 3.196079 2.270515 3.195762 2.264189 1.099619 2.499975 4.140755 3.606055 3.121859 4.146440 3.599519 1.825255 0.000000 3.196358 2.270609 2.499845 2.264296 3.195784 1.099629 3.122261 4.140935 3.606447 2.321069 3.599437 4.146450 3.599571 0.000000 3.196208 2.270546 3.195741 2.264218 2.499976 1.099631 3.606130 4.140875 3.122144 3.599388 4.146479 3.599571 2.321359 1.825233 0.000000 C6H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15/rA:15nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9177,-.0001,.0001;-.4041,-.0001,0;.5179,-.3122,1.2142;1.4097,.0002,-.0002;.5175,1.2076,-.3367;.5178,-.8954,-.8774;-2.3035,-.9926,.2767;-2.3035,.7357,.7213;-2.3035,.2566,-.9977;.511,-1.3488,1.5809;.5108,.4189,2.0355;.5105,2.0436,.3777;.5103,1.5534,-1.3805;.5109,-1.9723,-.6549;.5106,-.6948,-1.9586; 5.8829840 3.6103912 3.6103222 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 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= 135 135 135 135 135 MxSgAt= 15 MxSgA2= 15. 1 open 1 1 1 -233.669153559584 -233.669153560 1 0.7531 2.308459825973e+02 -1.007829423314e+03 3.089995481649e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444449 LenY= 2147425783 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. 0.7531 Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111 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. 4429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=148292926. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.98D-15 2.08D-09 XBig12= 4.64D+01 3.26D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.98D-15 2.08D-09 XBig12= 6.61D+00 6.64D-01. 45 vectors produced by pass 2 Test12= 9.98D-15 2.08D-09 XBig12= 1.92D-01 1.51D-01. 45 vectors produced by pass 3 Test12= 9.98D-15 2.08D-09 XBig12= 4.42D-03 1.73D-02. 45 vectors produced by pass 4 Test12= 9.98D-15 2.08D-09 XBig12= 6.19D-05 2.09D-03. 45 vectors produced by pass 5 Test12= 9.98D-15 2.08D-09 XBig12= 6.83D-07 1.97D-04. 45 vectors produced by pass 6 Test12= 9.98D-15 2.08D-09 XBig12= 4.95D-09 1.55D-05. 22 vectors produced by pass 7 Test12= 9.98D-15 2.08D-09 XBig12= 2.78D-11 1.12D-06. 4 vectors produced by pass 8 Test12= 9.98D-15 2.08D-09 XBig12= 1.57D-13 5.28D-08. 1 vectors produced by pass 9 Test12= 9.98D-15 2.08D-09 XBig12= 1.05D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 342 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 59.014 -0.002 60.585 0.000 0.006 60.585 63.779 -0.001 66.248 0.000 -0.000 66.251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C H H H H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 0.09693 0.09163 0.01037 0.47526 0.01038 0.01040 -0.00088 -0.00088 -0.00088 -0.00049 -0.00050 -0.00050 -0.00049 -0.00049 -0.00049 108.96814 103.01478 11.66219 534.27937 11.67073 11.68970 -3.94320 -3.94506 -3.94553 -2.21138 -2.21546 -2.21531 -2.20564 -2.20976 -2.20581 38.88254 36.75824 4.16136 190.64416 4.16441 4.17117 -1.40703 -1.40770 -1.40786 -0.78908 -0.79053 -0.79048 -0.78703 -0.78850 -0.78709 36.34786 34.36203 3.89009 178.21641 3.89294 3.89926 -1.31531 -1.31593 -1.31609 -0.73764 -0.73900 -0.73895 -0.73572 -0.73710 -0.73578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.091913 0.038466 0.089172 0.877126 0.089232 0.089187 0.004737 0.004738 0.004739 -0.003064 -0.003061 -0.003059 -0.003059 -0.003064 -0.003061 -0.045957 -0.019228 -0.055582 -0.438571 -0.033874 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