Gaussian 16 GINC-N7447 HUILINGS Title Card Required ES64L-G16RevA.03 18-Jun-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 22 22 124 (5D, 7F) def2SVP 36 36 36 36 36 36 36 36 36 36 C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 72.0642 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.2464,.5029,.4343;1.209,-.8457,-.2723;.0161,-1.3826,-.094;-1.1721,-.9027,.2195;-1.3215,.5718,-.1614;.0549,1.3083,-.1664;1.9263,-1.1158,-1.0503;1.1191,.3856,1.5198;2.1878,1.0432,.2614;-1.8976,-1.3795,.882;-1.82,.7094,-1.1328;-1.9897,1.0201,.5901;.325,1.5632,-1.2015;-.0474,2.262,.3729; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/3587918.1.pod_smp.q/Gau-14455.inp" -scrdir="/work/3587918.1.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 12 12 12 12 12 12 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 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 4 4 5 5 5 6 6 2 6 8 9 3 7 4 5 10 6 11 12 13 14 1.5229 1.5586 1.0992 1.0991 1.3203 1.0921 1.3193 1.5302 1.092 1.5611 1.1005 1.1009 1.0997 1.1004 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 2 6 6 8 1 1 3 2 3 3 5 4 4 4 6 6 11 1 1 1 5 5 13 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 8 9 8 9 9 3 7 7 4 5 10 10 6 11 12 11 12 12 5 13 14 13 14 14 105.0729 111.1524 112.5413 110.3189 109.8836 107.8738 108.6401 122.2368 126.0882 134.2626 112.2901 125.7094 120.4554 111.6752 112.6067 106.3616 109.7275 110.1948 106.0633 115.4037 107.1417 109.2688 109.2073 108.988 106.4569 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 D28 D29 D30 D31 D32 D33 D34 6 6 8 8 9 9 2 2 2 8 8 8 9 9 9 1 7 2 2 3 3 3 10 10 10 4 4 4 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 7 3 7 3 7 5 13 14 5 13 14 5 13 14 4 4 5 10 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 -55.9995 105.3789 63.3278 -135.2937 -175.547 -14.1685 50.9544 -70.89 174.1566 -68.9284 169.2273 54.2738 172.2583 50.4139 -64.5395 21.0372 -139.4372 24.6986 -141.0696 -27.4019 96.5819 -147.6565 139.2083 -96.808 18.9537 -9.894 110.8343 -133.2446 -135.4829 -14.7546 101.1665 108.087 -131.1847 -15.2636 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 130 A 124 A 206 130 219.7217301051 14 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 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00930 0.01160 0.01675 0.02385 0.03151 0.04148 0.04762 0.05296 0.05581 0.06154 0.07884 0.08187 0.08801 0.09173 0.10181 0.12297 0.12458 0.15255 0.15630 0.20715 0.21341 0.25758 0.26449 0.28427 0.32144 0.33603 0.33633 0.33688 0.33733 0.33955 0.34496 0.34618 0.40106 0.55709 0.61365 -6.51860662e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D28 D29 D30 D31 D32 D33 D34 2.87465 2.94718 2.07987 2.07938 2.49837 2.06595 2.49677 2.88694 2.06594 2.95331 2.08199 2.08256 2.08043 2.08117 1.83928 1.94384 1.96303 1.92579 1.91654 1.87586 1.90947 2.12986 2.19515 2.32644 1.97003 2.18819 2.10008 1.94854 1.96447 1.86082 1.91499 1.92403 1.84751 2.01711 1.87291 1.90411 1.90588 1.90250 1.85448 -0.96854 1.86018 1.11986 -2.33460 -3.05624 -0.22752 0.86344 -1.26712 3.01386 -1.23688 2.91575 0.91355 2.98167 0.85112 -1.15109 0.36909 -2.44507 0.43163 -2.47113 -0.49261 1.67004 -2.59489 2.42361 -1.69692 0.32133 -0.14976 1.96309 -2.30103 -2.34005 -0.22719 1.79186 1.91510 -2.25524 -0.23618 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -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 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00007 0.00007 0.00010 0.00003 0.00006 -0.00014 -0.00015 -0.00013 -0.00017 -0.00018 -0.00016 -0.00014 -0.00015 -0.00013 0.00001 -0.00002 0.00003 0.00003 -0.00012 -0.00014 -0.00014 -0.00012 -0.00014 -0.00014 0.00018 0.00020 0.00018 0.00020 0.00022 0.00020 0.00020 0.00022 0.00021 -0.00003 -0.00006 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00008 -0.00006 0.00007 0.00001 -0.00011 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00007 -0.00004 -0.00000 0.00002 -0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00007 0.00015 0.00020 0.00003 0.00008 -0.00001 -0.00002 0.00003 -0.00015 -0.00016 -0.00011 -0.00007 -0.00008 -0.00003 0.00003 -0.00002 -0.00006 -0.00007 0.00003 0.00007 0.00005 0.00005 0.00009 0.00006 -0.00000 0.00001 -0.00005 -0.00007 -0.00006 -0.00012 -0.00005 -0.00004 -0.00009 -0.00003 -0.00006 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00005 0.00009 -0.00007 0.00008 0.00000 -0.00013 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00001 -0.00000 0.00002 -0.00004 0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00006 0.00006 0.00014 0.00022 0.00030 0.00006 0.00014 -0.00015 -0.00017 -0.00010 -0.00032 -0.00034 -0.00027 -0.00020 -0.00022 -0.00016 0.00004 -0.00004 -0.00003 -0.00004 -0.00008 -0.00007 -0.00009 -0.00007 -0.00005 -0.00007 0.00018 0.00021 0.00013 0.00012 0.00016 0.00008 0.00016 0.00019 0.00011 2.87462 2.94712 2.07989 2.07940 2.49835 2.06595 2.49677 2.88691 2.06594 2.95332 2.08199 2.08258 2.08044 2.08118 1.83933 1.94393 1.96296 1.92586 1.91654 1.87573 1.90945 2.12986 2.19518 2.32646 1.97003 2.18820 2.10007 1.94851 1.96452 1.86080 1.91498 1.92405 1.84748 2.01716 1.87292 1.90411 1.90586 1.90250 1.85442 -0.96848 1.86032 1.12009 -2.33430 -3.05617 -0.22737 0.86329 -1.26728 3.01376 -1.23720 2.91541 0.91327 2.98147 0.85090 -1.15124 0.36913 -2.44511 0.43160 -2.47117 -0.49270 1.66997 -2.59498 2.42354 -1.69698 0.32126 -0.14958 1.96330 -2.30090 -2.33992 -0.22704 1.79195 1.91525 -2.25505 -0.23606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.000442 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.975508e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 4 4 5 5 5 6 6 2 6 8 9 3 7 4 5 10 6 11 12 13 14 1.5212 1.5596 1.1006 1.1004 1.3221 1.0933 1.3212 1.5277 1.0932 1.5628 1.1017 1.102 1.1009 1.1013 -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 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 2 6 6 8 1 1 3 2 3 3 5 4 4 4 6 6 11 1 1 1 5 5 13 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 8 9 8 9 9 3 7 7 4 5 10 10 6 11 12 11 12 12 5 13 14 13 14 14 105.3831 111.374 112.4736 110.3394 109.8097 107.479 109.4043 122.0317 125.7726 133.2952 112.8744 125.3741 120.3256 111.643 112.5556 106.617 109.7206 110.2386 105.8548 115.5716 107.31 109.0973 109.1987 109.0051 106.254 -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 D27 D28 D29 D30 D31 D32 D33 6 6 8 8 9 9 2 2 2 8 8 8 9 9 9 1 7 2 2 3 3 3 10 10 10 4 4 4 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 7 3 7 3 7 5 13 14 5 13 14 5 13 14 4 4 5 10 6 11 12 6 11 12 1 13 14 1 13 14 1 13 -55.4931 106.5806 64.1635 -133.7629 -175.1095 -13.0358 49.4713 -72.6004 172.6816 -70.868 167.0603 52.3423 170.8373 48.7656 -65.9524 21.1474 -140.0924 24.7307 -141.5856 -28.2247 95.6864 -148.6761 138.8625 -97.2264 18.4111 -8.5806 112.477 -131.8396 -134.0748 -13.0172 102.6663 109.7269 -129.2155 -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 -0.0066924690 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/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.2464,.5029,.4343;1.209,-.8457,-.2723;.0161,-1.3826,-.094;-1.1721,-.9027,.2195;-1.3215,.5718,-.1614;.0549,1.3083,-.1664;1.9263,-1.1158,-1.0503;1.1191,.3856,1.5198;2.1878,1.0432,.2614;-1.8976,-1.3795,.882;-1.82,.7094,-1.1328;-1.9897,1.0201,.5901;.325,1.5632,-1.2015;-.0474,2.262,.3729; 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5.3460295 4.7428133 2.8490881 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= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 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= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 1 -4.34969774e-02 5.98240249e-01 4.90468074e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000115290 -0.000602714 -0.001299162 -0.000455594 0.001593459 0.001307456 -0.000036649 -0.003566253 -0.000467270 0.000346561 0.002212232 -0.000909500 0.000132610 -0.001100811 0.000626895 0.000047362 -0.000587951 0.000496882 0.000376948 -0.000267921 -0.000386559 0.000443490 0.000305997 0.000926774 0.000704380 0.000478973 0.000163916 -0.000416284 -0.000409886 0.000309252 -0.000559106 0.000199971 -0.000575119 -0.000601172 0.000502860 0.000335771 0.000089356 0.000602302 -0.000722286 0.000043386 0.000639743 0.000192951 0.003566253 0.000886001 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -233.104337117115 -233.104337868925 -0.000000751810 -233.104337921686 -0.000000052761 -233.104337923815 -0.000000002128 -233.104337924670 -0.000000000855 -233.104337924767 -0.000000000097 -233.104337924812 -0.000000000045 -233.104337924805 0.000000000007 -233.104337925 8 2.303075667745e+02 -9.773014491267e+02 2.944111610264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447238 LenY= 2147429897 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. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT859.600S 2024-06-18T15:04:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H -0.012348 -0.115997 -0.023477 -0.126903 0.003859 -0.078836 0.048615 0.055144 0.035818 0.051044 0.055839 0.036885 0.031440 0.038918 -0.00000 -10.30861 -10.30821 -10.30661 -10.30561 -10.30300 -10.29174 -0.93968 -0.83552 -0.82740 -0.70750 -0.68107 -0.59425 -0.56349 -0.53923 -0.51012 -0.49655 -0.47646 -0.43710 -0.43246 -0.40950 -0.34612 -0.30075 0.02423 0.12013 0.13804 0.16249 0.18652 0.18987 0.20608 0.21425 0.23660 0.26481 0.26594 0.30151 0.33021 0.38597 0.43005 0.45477 0.47343 0.49432 0.54142 0.56073 0.56726 0.59817 0.61222 0.62018 0.64837 0.66807 0.69409 0.70373 0.71781 0.72202 0.74444 0.74730 0.75890 0.76811 0.77584 0.77756 0.79256 0.79633 0.82007 0.83930 0.86272 0.89029 0.94348 0.95434 0.98943 1.03989 1.06739 1.22698 1.31571 1.40846 1.42608 1.46930 1.49778 1.54762 1.57577 1.66307 1.72526 1.73672 1.75354 1.80339 1.82109 1.84345 1.84909 1.87490 1.88800 1.90204 1.91967 1.95936 1.97672 1.98576 2.00040 2.02224 2.03281 2.10297 2.11017 2.14428 2.20170 2.23322 2.25392 2.28491 2.34038 2.35806 2.37035 2.41272 2.49221 2.56511 2.62221 2.65600 2.68095 2.70489 2.72396 2.75754 2.86485 2.90387 2.96551 2.99918 3.00623 3.05427 3.06971 3.13184 3.25030 3.33866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H -0.011149 -0.117033 -0.024942 -0.127580 0.004268 -0.079692 0.048670 0.055353 0.036207 0.051167 0.056486 0.037160 0.031887 0.039199 -0.00000 -4.16323652e-02 6.11313139e-01 4.85158403e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1058 1.5538 0.1233 1.5623 -34.8890 -39.4513 -36.6457 0.2120 -1.7549 -0.0540 2.1064 -2.4560 0.3496 0.2120 -1.7549 -0.0540 -0.1574 9.6236 0.1199 -0.8032 1.1206 -0.3253 -0.1146 1.9620 1.0475 2.7378 -313.0278 -299.0825 -80.9446 2.3783 -9.8634 1.8411 0.5648 -0.9389 -0.9910 -99.8242 -63.3121 -60.9482 -0.0835 -5.7337 -1.2145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -233.1043379 9.978E-9 1.065E-5 1.5699229,-1.8257414,0.2558186,0.1601979,-1.3026109,-0.0410398 C01 [X(C6H8)] -0.0421344 0.6112786 0.0485174 -0.000043532 -0.000014318 -0.000016736 -0.000002531 0.000007815 -0.000006514 -0.000000311 0.000010055 0.000007479 0.000005848 0.000010784 0.000001403 0.000005429 -0.000006076 -0.000007328 0.000014754 -0.000028781 0.000010110 0.000000166 -0.000004479 0.000003452 0.000013035 0.000006210 0.000006815 0.000009834 -0.000005927 0.000004318 -0.000006067 0.000004928 -0.000000859 0.000000131 0.000009226 0.000001186 -0.000004809 0.000003493 0.000001212 0.000003418 0.000003048 -0.000001604 0.000004636 0.000004022 -0.000002934 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.2504,.5029,.4276;1.2043,-.8489,-.2686;.0135,-1.3947,-.0899;-1.172,-.901,.2207;-1.3229,.5692,-.1659;.0525,1.3113,-.1587;1.926,-1.1282,-1.0409;1.143,.3964,1.5178;2.1914,1.0412,.2392;-1.9015,-1.3754,.8825;-1.8112,.7008,-1.1448;-2.0039,1.0212,.5734;.3189,1.5901,-1.1898;-.0523,2.2553,.3986; Gaussian 16 GINC-N7447 HUILINGS TitleCard Required ES64L-G16RevA.03 36 C1[X(C6H8)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 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/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.2504,.5029,.4276;1.2043,-.8489,-.2686;.0135,-1.3947,-.0899;-1.172,-.901,.2207;-1.3229,.5692,-.1659;.0525,1.3113,-.1587;1.926,-1.1282,-1.0409;1.143,.3964,1.5178;2.1914,1.0412,.2392;-1.9015,-1.3754,.8825;-1.8112,.7008,-1.1448;-2.0039,1.0212,.5734;.3189,1.5901,-1.1898;-.0523,2.2553,.3986; 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 12 12 12 12 12 12 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 0 0 0 0 0 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/3587918.1.pod_smp.q/Gau-14460.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 4 4 5 5 5 6 6 2 6 8 9 3 7 4 5 10 6 11 12 13 14 1.5212 1.5596 1.1006 1.1004 1.3221 1.0933 1.3212 1.5277 1.0932 1.5628 1.1017 1.102 1.1009 1.1013 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 2 6 6 8 1 1 3 2 3 3 5 4 4 4 6 6 11 1 1 1 5 5 13 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 8 9 8 9 9 3 7 7 4 5 10 10 6 11 12 11 12 12 5 13 14 13 14 14 105.3831 111.374 112.4736 110.3394 109.8097 107.479 109.4043 122.0317 125.7726 133.2952 112.8744 125.3741 120.3256 111.643 112.5556 106.617 109.7206 110.2386 105.8548 115.5716 107.31 109.0973 109.1987 109.0051 106.254 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 D28 D29 D30 D31 D32 D33 D34 6 6 8 8 9 9 2 2 2 8 8 8 9 9 9 1 7 2 2 3 3 3 10 10 10 4 4 4 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 7 3 7 3 7 5 13 14 5 13 14 5 13 14 4 4 5 10 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 -55.4931 106.5806 64.1635 -133.7629 -175.1095 -13.0358 49.4713 -72.6004 172.6816 -70.868 167.0603 52.3423 170.8373 48.7656 -65.9524 21.1474 -140.0924 24.7307 -141.5856 -28.2247 95.6864 -148.6761 138.8625 -97.2264 18.4111 -8.5806 112.477 -131.8396 -134.0748 -13.0172 102.6663 109.7269 -129.2155 -13.5321 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. 0.00052 0.00715 0.00883 0.01965 0.02258 0.02945 0.03888 0.04151 0.04319 0.04493 0.05734 0.06629 0.07163 0.07600 0.08047 0.09494 0.10128 0.10436 0.10502 0.12907 0.18933 0.21533 0.23913 0.24987 0.25527 0.30918 0.33587 0.33867 0.33994 0.34182 0.34270 0.34488 0.36175 0.36184 0.60250 0.62841 Angle between quadratic step and forces= 64.89 degrees. 1 2 0.00008894 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D28 D29 D30 D31 D32 D33 D34 2.87465 2.94718 2.07987 2.07938 2.49837 2.06595 2.49677 2.88694 2.06594 2.95331 2.08199 2.08256 2.08043 2.08117 1.83928 1.94384 1.96303 1.92579 1.91654 1.87586 1.90947 2.12986 2.19515 2.32644 1.97003 2.18819 2.10008 1.94854 1.96447 1.86082 1.91499 1.92403 1.84751 2.01711 1.87291 1.90411 1.90588 1.90250 1.85448 -0.96854 1.86018 1.11986 -2.33460 -3.05624 -0.22752 0.86344 -1.26712 3.01386 -1.23688 2.91575 0.91355 2.98167 0.85112 -1.15109 0.36909 -2.44507 0.43163 -2.47113 -0.49261 1.67004 -2.59489 2.42361 -1.69692 0.32133 -0.14976 1.96309 -2.30103 -2.34005 -0.22719 1.79186 1.91510 -2.25524 -0.23618 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00010 0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00005 0.00010 -0.00009 0.00010 0.00001 -0.00016 -0.00003 0.00001 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00008 -0.00002 -0.00001 0.00003 -0.00004 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00007 0.00004 0.00016 0.00025 0.00037 0.00005 0.00017 -0.00010 -0.00011 -0.00004 -0.00031 -0.00032 -0.00025 -0.00017 -0.00019 -0.00011 0.00003 -0.00008 -0.00003 -0.00003 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 0.00012 0.00015 0.00006 0.00006 0.00008 -0.00001 0.00009 0.00012 0.00003 -0.00005 -0.00010 0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00005 0.00010 -0.00009 0.00010 0.00001 -0.00016 -0.00003 0.00001 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00008 -0.00002 -0.00001 0.00003 -0.00004 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00007 0.00004 0.00016 0.00025 0.00037 0.00005 0.00017 -0.00010 -0.00011 -0.00004 -0.00031 -0.00032 -0.00025 -0.00017 -0.00019 -0.00011 0.00003 -0.00008 -0.00003 -0.00003 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 0.00012 0.00015 0.00006 0.00006 0.00008 -0.00001 0.00009 0.00012 0.00003 2.87460 2.94708 2.07989 2.07940 2.49836 2.06595 2.49677 2.88690 2.06594 2.95331 2.08199 2.08257 2.08044 2.08118 1.83933 1.94395 1.96295 1.92589 1.91655 1.87570 1.90944 2.12986 2.19520 2.32646 1.97004 2.18820 2.10006 1.94850 1.96455 1.86079 1.91497 1.92406 1.84747 2.01716 1.87291 1.90412 1.90586 1.90250 1.85441 -0.96849 1.86034 1.12012 -2.33423 -3.05618 -0.22735 0.86334 -1.26723 3.01382 -1.23719 2.91543 0.91330 2.98150 0.85094 -1.15120 0.36912 -2.44515 0.43160 -2.47117 -0.49267 1.67000 -2.59494 2.42356 -1.69696 0.32128 -0.14964 1.96324 -2.30098 -2.33999 -0.22711 1.79185 1.91519 -2.25512 -0.23615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.000438 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.679843e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 4 4 5 5 5 6 6 2 6 8 9 3 7 4 5 10 6 11 12 13 14 1.5212 1.5596 1.1006 1.1004 1.3221 1.0933 1.3212 1.5277 1.0932 1.5628 1.1017 1.102 1.1009 1.1013 -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 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 2 6 6 8 1 1 3 2 3 3 5 4 4 4 6 6 11 1 1 1 5 5 13 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 8 9 8 9 9 3 7 7 4 5 10 10 6 11 12 11 12 12 5 13 14 13 14 14 105.3831 111.374 112.4736 110.3394 109.8097 107.479 109.4043 122.0317 125.7726 133.2952 112.8744 125.3741 120.3256 111.643 112.5556 106.617 109.7206 110.2386 105.8548 115.5716 107.31 109.0973 109.1987 109.0051 106.254 -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 D27 D28 D29 D30 D31 D32 D33 6 6 8 8 9 9 2 2 2 8 8 8 9 9 9 1 7 2 2 3 3 3 10 10 10 4 4 4 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 7 3 7 3 7 5 13 14 5 13 14 5 13 14 4 4 5 10 6 11 12 6 11 12 1 13 14 1 13 14 1 13 -55.4931 106.5806 64.1635 -133.7629 -175.1095 -13.0358 49.4713 -72.6004 172.6816 -70.868 167.0603 52.3423 170.8373 48.7656 -65.9524 21.1474 -140.0924 24.7307 -141.5856 -28.2247 95.6864 -148.6761 138.8625 -97.2264 18.4111 -8.5806 112.477 -131.8396 -134.0748 -13.0172 102.6663 109.7269 -129.2155 -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 130 A 124 A 124 206 130 22 22 219.4850639605 14 14 14 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 -0.0066805596 0.000000 1.521198 0.000000 2.323417 1.322078 0.000000 2.807459 2.426785 1.321236 0.000000 2.641748 2.899779 2.376706 1.527702 0.000000 1.559581 2.450514 2.707060 2.556843 1.562826 0.000000 2.296384 1.093254 2.152424 3.352761 3.768636 3.199927 0.000000 1.100619 2.178483 2.658651 2.953859 2.990974 2.199296 3.079669 0.000000 1.100358 2.191923 3.284032 3.883961 3.568963 2.192314 2.532879 1.774728 0.000000 3.697216 3.353902 2.147849 1.093246 2.283775 3.481428 4.290725 3.579419 4.796436 0.000000 3.447463 3.501805 2.972091 2.199758 1.101740 2.195054 4.162088 3.988672 4.248764 2.903239 0.000000 3.298512 3.807720 3.216544 2.123979 1.102041 2.201934 4.761280 3.344454 4.208595 2.418666 1.758336 0.000000 2.160102 2.753392 3.195571 3.227673 2.187698 1.100915 3.161388 3.071734 2.418653 4.244856 2.308656 2.971111 0.000000 2.183818 3.414746 3.683135 3.353815 2.185473 1.101307 4.175460 2.477308 2.556109 4.103200 2.809339 2.315653 1.761705 0.000000 C6H8 C1 1 C1 1 C1 1 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/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.2522,.5035,.425;1.2041,-.8482,-.271;.0132,-1.3932,-.0904;-1.1715,-.8987,.222;-1.322,.5716,-.1645;.0539,1.3127,-.1595;1.9244,-1.1282,-1.0444;1.1465,.3973,1.5153;2.1933,1.0412,.235;-1.9003,-1.3725,.885;-1.8117,.7035,-1.1426;-2.0015,1.0242,.5758;.3189,1.5912,-1.1911;-.0493,2.2569,.3979; 5.3460295 4.7428133 2.8490881 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= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -233.104337924810 -233.104337925 1 2.303075668581e+02 -9.773014464834e+02 2.944111582996e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447238 LenY= 2147429897 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. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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. 4131 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=67694581. 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= 7750 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.99D-15 2.22D-09 XBig12= 3.96D+01 3.45D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.99D-15 2.22D-09 XBig12= 4.09D+00 5.41D-01. 42 vectors produced by pass 2 Test12= 4.99D-15 2.22D-09 XBig12= 9.59D-02 5.11D-02. 42 vectors produced by pass 3 Test12= 4.99D-15 2.22D-09 XBig12= 8.15D-04 4.78D-03. 42 vectors produced by pass 4 Test12= 4.99D-15 2.22D-09 XBig12= 4.17D-06 3.11D-04. 42 vectors produced by pass 5 Test12= 4.99D-15 2.22D-09 XBig12= 1.99D-08 1.97D-05. 25 vectors produced by pass 6 Test12= 4.99D-15 2.22D-09 XBig12= 8.52D-11 1.10D-06. 3 vectors produced by pass 7 Test12= 4.99D-15 2.22D-09 XBig12= 3.69D-13 6.76D-08. 3 vectors produced by pass 8 Test12= 4.99D-15 2.22D-09 XBig12= 1.51D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 283 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.131 0.571 60.454 -6.701 0.606 46.857 86.545 0.452 67.435 -9.775 1.314 54.553 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT468.100S 2024-06-18T15:05:02.000 -10.30861 -10.30821 -10.30661 -10.30561 -10.30300 -10.29174 -0.93968 -0.83552 -0.82740 -0.70750 -0.68107 -0.59425 -0.56349 -0.53923 -0.51012 -0.49655 -0.47646 -0.43710 -0.43246 -0.40950 -0.34612 -0.30075 0.02423 0.12013 0.13804 0.16249 0.18652 0.18987 0.20608 0.21425 0.23660 0.26481 0.26594 0.30151 0.33021 0.38597 0.43005 0.45477 0.47343 0.49432 0.54142 0.56073 0.56726 0.59817 0.61222 0.62018 0.64837 0.66807 0.69409 0.70373 0.71781 0.72202 0.74444 0.74730 0.75890 0.76811 0.77584 0.77756 0.79256 0.79633 0.82007 0.83930 0.86272 0.89029 0.94348 0.95434 0.98943 1.03989 1.06739 1.22698 1.31571 1.40846 1.42608 1.46930 1.49778 1.54762 1.57577 1.66307 1.72526 1.73672 1.75354 1.80339 1.82109 1.84345 1.84909 1.87490 1.88800 1.90204 1.91967 1.95936 1.97672 1.98576 2.00040 2.02224 2.03281 2.10297 2.11017 2.14428 2.20170 2.23322 2.25392 2.28491 2.34038 2.35806 2.37035 2.41272 2.49221 2.56511 2.62221 2.65600 2.68095 2.70489 2.72396 2.75754 2.86485 2.90387 2.96551 2.99918 3.00623 3.05427 3.06971 3.13184 3.25030 3.33866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H -0.011149 -0.117033 -0.024943 -0.127580 0.004268 -0.079692 0.048670 0.055352 0.036207 0.051167 0.056486 0.037160 0.031887 0.039199 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.080410 -0.068363 -0.024943 -0.076413 0.097914 -0.008606 0.00000 -4.16332063e-02 6.11313721e-01 4.85159833e-02 7.61309188e+01 5.71218098e-01 6.04541381e+01 -6.70116327e+00 6.05985618e-01 4.68572985e+01 -20.2711 -7.7222 -4.7133 -0.0007 -0.0006 -0.0003 100.0154 317.1541 370.4632 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 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 100.0103 317.1540 370.4632 508.3501 560.1194 675.1715 731.7469 801.3482 833.6034 859.9780 913.9062 940.8154 983.2316 1040.2970 1065.8902 1136.8316 1164.9666 1195.2381 1230.6319 1272.0086 1302.2786 1326.2522 1349.5832 1444.1914 1460.9890 1474.1299 1478.5244 1916.5628 3062.3179 3073.6430 3081.2106 3111.8301 3128.5065 3143.6816 3204.1985 3205.7721 1.6176 2.0618 2.2054 3.1632 3.7932 2.7708 1.5551 1.6366 3.2264 1.3220 2.0237 1.7874 2.4328 2.7657 2.3061 1.2443 1.1519 1.2469 1.2261 1.2116 1.3207 1.4955 1.2986 1.2694 1.1565 1.7105 1.2273 9.6453 1.0618 1.0625 1.0627 1.1060 1.1054 1.1074 1.0938 1.0954 0.0095 0.1222 0.1783 0.4816 0.7012 0.7442 0.4906 0.6192 1.3210 0.5760 0.9958 0.9321 1.3857 1.7635 1.5436 0.9474 0.9211 1.0495 1.0941 1.1550 1.3196 1.5498 1.3936 1.5599 1.4544 2.1899 1.5808 20.8743 5.8665 5.9138 5.9444 6.3102 6.3747 6.4482 6.6167 6.6329 0.4075 0.2708 7.0811 8.8290 11.6233 17.5972 53.2592 14.5217 1.5305 0.7143 9.0480 9.2964 2.1416 4.0997 7.9177 2.9393 3.4748 0.8256 2.2630 0.7433 8.8396 0.6693 0.7753 6.7539 4.9372 9.4469 0.3537 3.8685 18.9407 34.7527 31.5374 2.5623 18.5828 19.1435 4.9134 12.7057 -0.03 0.01 0.06 0.02 0.01 0.05 0.01 0.01 -0.05 -0.01 -0.02 -0.08 -0.00 0.04 0.13 0.02 -0.05 -0.13 0.05 0.06 0.05 -0.16 0.04 0.05 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