Gaussian 16 GINC-N6376 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 27 28 163 (5D, 7F) def2SVP 54 54 54 54 54 54 54 54 C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] UwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.9497,-.4926,.0278;-.9366,.588,.4032;-.2806,1.1975,-.8517;.7205,.281,-1.4648;1.7293,-.3588,-.5761;1.0806,-.949,.6849;.1506,.0646,1.3517;-1.491,-1.2829,-.5672;-2.3852,-.9496,.9183;-2.7631,-.069,-.5637;-1.477,1.3858,.9214;.2191,2.1326,-.5482;-1.0453,1.4835,-1.5769;.8605,.2708,-2.5369;2.4656,.3972,-.2538;2.2955,-1.1226,-1.1117;1.8546,-1.2633,1.3883;.5203,-1.8467,.4149;-.3153,-.3789,2.2355;.7473,.9126,1.7048; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940555.1.pod_smp.q/Gau-8440.inp" -scrdir="/work/2940555.1.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 16 17 18 19 20 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 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 -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 R18 R19 R20 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 2 8 9 10 3 7 11 4 12 13 5 14 6 15 16 7 17 18 19 20 1.528 1.0904 1.0916 1.0913 1.5417 1.5348 1.0941 1.4893 1.1028 1.092 1.489 1.0813 1.5359 1.1034 1.0913 1.5287 1.0921 1.0921 1.0931 1.0953 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 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 A33 A34 A35 A36 A37 A38 A39 2 2 2 8 8 9 1 1 1 3 3 7 2 2 2 4 4 12 3 3 5 4 4 4 6 6 15 5 5 5 7 7 17 2 2 2 6 6 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 7 11 7 11 11 4 12 13 12 13 13 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 111.5745 111.1073 110.6617 108.0368 107.4046 107.8928 111.2046 112.3554 107.7368 109.6576 107.8999 107.81 112.199 107.6999 110.2472 109.3024 111.0078 106.1429 118.3033 120.0712 119.9992 111.652 109.3936 111.0589 107.7778 110.6799 106.0613 111.1167 109.8806 109.2424 109.9429 109.9186 106.6342 112.7985 109.6345 108.7281 110.058 108.818 106.6003 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 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 8 8 9 9 9 10 10 10 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 2 2 12 12 13 13 3 3 3 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 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 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 7 11 3 7 11 3 7 11 4 12 13 4 12 13 4 12 13 6 19 20 6 19 20 6 19 20 5 14 5 14 5 14 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 2 19 20 2 19 20 2 19 20 57.1993 -66.1476 175.2478 177.8321 54.4853 -64.1193 -62.3305 174.3226 55.718 -74.7253 164.9442 49.5534 50.1512 -70.1794 174.4299 167.3248 46.9943 -68.3965 67.946 -55.0762 -171.2593 -56.2625 -179.2846 64.5323 -173.4924 63.4854 -52.6977 -47.897 146.6348 71.4997 -93.9685 -171.7522 22.7796 46.7865 -72.4236 170.8426 -147.7345 93.0554 -23.6785 -48.9253 -170.827 72.5165 71.238 -50.6638 -167.3203 -173.1942 64.9041 -51.7525 56.1688 178.9546 -64.5747 178.0342 -59.1799 57.2908 -64.8765 57.9094 174.3801 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|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 170 A 163 A 266 170 321.8534647353 20 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 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00392 0.00501 0.00699 0.00904 0.02358 0.02868 0.03936 0.04350 0.04459 0.04590 0.04761 0.04906 0.05476 0.05535 0.05562 0.05797 0.06080 0.07377 0.08147 0.08365 0.08963 0.09219 0.09479 0.09699 0.12311 0.14563 0.15036 0.15702 0.15846 0.16005 0.16112 0.17640 0.21520 0.26870 0.27911 0.28618 0.29115 0.30463 0.32967 0.33244 0.33381 0.33955 0.34217 0.34449 0.34520 0.34573 0.34603 0.34632 0.34650 0.34720 0.35042 0.35588 0.36406 -3.65683308e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A33 A34 A35 A36 A37 A38 A39 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.89058 2.08131 2.08117 2.08045 2.91570 2.90575 2.08471 2.82296 2.10164 2.08214 2.82239 2.06613 2.90281 2.10310 2.08101 2.89093 2.08142 2.08348 2.08336 2.08799 1.94764 1.94244 1.93428 1.88379 1.87091 1.88173 1.94268 1.96414 1.87845 1.91309 1.88367 1.87864 1.96080 1.88398 1.92627 1.90545 1.93668 1.84621 2.06903 2.09160 2.08917 1.95738 1.90355 1.93767 1.88468 1.93212 1.84394 1.94444 1.91981 1.90711 1.92071 1.91490 1.85470 1.96849 1.91630 1.89650 1.92192 1.90081 1.85618 0.98573 -1.16972 3.04648 3.09131 0.93586 -1.13112 -1.09796 3.02977 0.96279 -1.30797 2.87344 0.86353 0.87630 -1.22548 3.04780 2.91762 0.81584 -1.19407 1.18195 -0.96845 -2.99192 -0.98989 -3.14030 1.11942 -3.03437 1.09842 -0.92505 -0.81465 2.60234 1.27468 -1.59152 -2.98038 0.43661 0.78271 -1.30406 2.95432 -2.63388 1.56253 -0.46227 -0.83025 -2.96498 1.28847 1.26753 -0.86720 -2.89693 -3.00494 1.14352 -0.88621 0.97552 3.12280 -1.13133 3.10974 -1.02617 1.00289 -1.13866 1.00862 3.03767 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -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 -0.00001 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00003 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00015 -0.00005 -0.00002 0.00008 -0.00002 -0.00004 -0.00001 -0.00002 -0.00005 -0.00009 -0.00007 0.00010 0.00009 0.00004 0.00001 -0.00003 -0.00003 0.00007 -0.00001 -0.00001 -0.00002 0.00002 -0.00010 -0.00003 0.00002 0.00012 -0.00004 -0.00008 0.00001 -0.00010 0.00004 0.00004 -0.00014 -0.00001 0.00020 -0.00011 -0.00003 -0.00003 -0.00006 0.00006 0.00017 0.00002 -0.00004 0.00005 -0.00001 -0.00011 0.00009 0.00036 0.00028 0.00033 0.00038 0.00030 0.00036 0.00033 0.00025 0.00030 -0.00016 -0.00012 -0.00023 -0.00013 -0.00010 -0.00020 -0.00011 -0.00008 -0.00018 0.00019 0.00021 0.00009 0.00014 0.00016 0.00005 0.00012 0.00014 0.00003 -0.00015 0.00024 -0.00016 0.00024 -0.00002 0.00038 0.00042 0.00064 0.00036 0.00002 0.00023 -0.00005 -0.00035 -0.00018 -0.00036 -0.00046 -0.00030 -0.00047 -0.00031 -0.00014 -0.00032 0.00008 0.00004 0.00009 -0.00006 -0.00010 -0.00006 0.00015 0.00011 0.00015 -0.00006 0.00003 -0.00000 0.00001 -0.00010 -0.00001 0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00000 -0.00007 0.00004 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00005 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 -0.00008 -0.00002 0.00001 0.00000 0.00003 0.00007 0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00006 -0.00004 0.00001 0.00000 0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00008 0.00002 -0.00007 0.00006 0.00003 -0.00002 0.00000 0.00001 -0.00009 -0.00003 0.00004 -0.00004 -0.00004 0.00004 -0.00004 -0.00003 0.00004 -0.00004 0.00003 0.00003 0.00009 -0.00005 -0.00005 0.00000 0.00005 0.00005 0.00011 -0.00005 -0.00011 -0.00001 0.00007 0.00001 0.00011 -0.00000 -0.00007 0.00004 -0.00002 0.00007 -0.00002 0.00007 -0.00009 0.00000 0.00006 0.00005 0.00010 -0.00003 -0.00004 0.00001 -0.00002 -0.00009 -0.00000 -0.00005 -0.00012 -0.00002 -0.00007 -0.00014 -0.00005 -0.00005 0.00004 -0.00007 -0.00003 0.00005 -0.00005 -0.00006 0.00002 -0.00008 0.00004 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00002 0.00005 -0.00001 -0.00000 0.00001 0.00003 0.00009 -0.00001 -0.00003 0.00007 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00010 -0.00004 0.00007 0.00004 0.00004 -0.00007 -0.00005 -0.00002 0.00007 0.00002 0.00006 -0.00000 0.00002 -0.00007 -0.00004 0.00003 0.00006 -0.00007 -0.00006 0.00001 -0.00009 -0.00000 0.00006 -0.00012 -0.00001 0.00016 -0.00013 -0.00004 -0.00002 0.00002 0.00009 0.00010 0.00008 -0.00001 0.00003 -0.00001 -0.00010 0.00000 0.00033 0.00032 0.00029 0.00035 0.00034 0.00031 0.00030 0.00029 0.00026 -0.00013 -0.00009 -0.00014 -0.00019 -0.00015 -0.00020 -0.00006 -0.00003 -0.00008 0.00014 0.00010 0.00008 0.00021 0.00017 0.00016 0.00012 0.00008 0.00006 -0.00018 0.00031 -0.00018 0.00031 -0.00011 0.00038 0.00049 0.00069 0.00046 -0.00001 0.00019 -0.00004 -0.00037 -0.00028 -0.00036 -0.00051 -0.00041 -0.00049 -0.00038 -0.00029 -0.00037 0.00004 0.00008 0.00002 -0.00009 -0.00005 -0.00011 0.00009 0.00013 0.00007 2.89062 2.08131 2.08116 2.08045 2.91567 2.90573 2.08472 2.82301 2.10162 2.08214 2.82240 2.06615 2.90290 2.10309 2.08098 2.89100 2.08142 2.08346 2.08336 2.08799 1.94764 1.94234 1.93424 1.88386 1.87095 1.88177 1.94261 1.96409 1.87843 1.91316 1.88369 1.87870 1.96080 1.88400 1.92620 1.90541 1.93671 1.84627 2.06896 2.09154 2.08919 1.95730 1.90355 1.93773 1.88456 1.93211 1.84410 1.94431 1.91977 1.90708 1.92072 1.91499 1.85480 1.96857 1.91629 1.89653 1.92191 1.90071 1.85618 0.98606 -1.16940 3.04677 3.09166 0.93620 -1.13081 -1.09766 3.03006 0.96305 -1.30809 2.87334 0.86339 0.87611 -1.22563 3.04760 2.91755 0.81580 -1.19415 1.18209 -0.96836 -2.99184 -0.98968 -3.14012 1.11958 -3.03425 1.09849 -0.92499 -0.81483 2.60265 1.27450 -1.59121 -2.98049 0.43698 0.78320 -1.30337 2.95478 -2.63389 1.56272 -0.46231 -0.83063 -2.96526 1.28812 1.26703 -0.86761 -2.89742 -3.00532 1.14323 -0.88658 0.97556 3.12287 -1.13131 3.10965 -1.02622 1.00278 -1.13857 1.00875 3.03774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.000887 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.735502e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 2 8 9 10 3 7 11 4 12 13 5 14 6 15 16 7 17 18 19 20 1.5296 1.1014 1.1013 1.1009 1.5429 1.5377 1.1032 1.4938 1.1121 1.1018 1.4935 1.0933 1.5361 1.1129 1.1012 1.5298 1.1014 1.1025 1.1025 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 8 8 9 1 1 1 3 3 7 2 2 2 4 4 12 3 3 5 4 4 4 6 6 15 5 5 5 7 7 17 2 2 2 6 6 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 7 11 7 11 11 4 12 13 12 13 13 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 111.5916 111.2938 110.8259 107.9332 107.1953 107.8153 111.3076 112.5367 107.6272 109.6119 107.9264 107.6382 112.3456 107.9441 110.3671 109.1742 110.9636 105.78 118.5468 119.84 119.7008 112.1498 109.0656 111.0202 107.984 110.7021 105.6499 111.408 109.9971 109.2692 110.0483 109.716 106.2666 112.7862 109.7957 108.6613 110.1176 108.9083 106.3513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 8 9 9 9 10 10 10 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 2 2 12 12 13 13 3 3 3 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 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 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 7 11 3 7 11 3 7 11 4 12 13 4 12 13 4 12 13 6 19 20 6 19 20 6 19 20 5 14 5 14 5 14 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 2 19 20 2 19 20 2 19 56.4781 -67.0203 174.5506 177.1192 53.6208 -64.8084 -62.9087 173.5929 55.1638 -74.941 164.6358 49.4766 50.2084 -70.2148 174.626 167.1671 46.744 -68.4153 67.721 -55.4882 -171.4244 -56.7166 -179.9257 64.1381 -173.8563 62.9346 -53.0017 -46.676 149.1029 73.0337 -91.1875 -170.7632 25.0157 44.8462 -74.7173 169.2701 -150.9102 89.5264 -26.4862 -47.57 -169.8811 73.8242 72.6243 -49.6869 -165.9816 -172.1703 65.5186 -50.7761 55.8932 178.9231 -64.8204 178.1748 -58.7953 57.4612 -65.2405 57.7895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0137609456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.9497,-.4926,.0278;-.9366,.588,.4032;-.2806,1.1975,-.8517;.7204,.281,-1.4648;1.7293,-.3588,-.5761;1.0806,-.949,.6849;.1506,.0646,1.3517;-1.491,-1.2829,-.5672;-2.3852,-.9496,.9183;-2.7631,-.069,-.5637;-1.477,1.3858,.9214;.2191,2.1326,-.5482;-1.0453,1.4835,-1.5768;.8605,.2708,-2.5369;2.4656,.3972,-.2538;2.2955,-1.1226,-1.1117;1.8546,-1.2634,1.3883;.5203,-1.8467,.4149;-.3153,-.3789,2.2355;.7473,.9126,1.7048; 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3.5644939 2.5799692 1.9625264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.9526,-.4972,.0275;-.9405,.5866,.4027;-.2852,1.2003,-.8521;.7255,.2891,-1.4683;1.7266,-.3721,-.5787;1.0822,-.947,.6916;.1509,.0697,1.3545;-1.4914,-1.2878,-.5851;-2.3827,-.9705,.9241;-2.7814,-.0724,-.5595;-1.4883,1.3883,.9263;.2131,2.1475,-.5499;-1.0557,1.4878,-1.5854;.8934,.3138,-2.5484;2.4884,.3776,-.2685;2.2821,-1.1531,-1.1211;1.8637,-1.2619,1.401;.5157,-1.8567,.4325;-.3142,-.3708,2.2518;.7504,.9291,1.7049; 0.000000 1.529629 0.000000 2.536842 1.542921 0.000000 3.166699 2.522852 1.493846 0.000000 3.730943 2.999337 2.568007 1.493547 0.000000 3.138999 2.554759 2.977211 2.514019 1.536103 0.000000 2.550902 1.537654 2.517464 2.889017 2.532872 1.529814 0.000000 1.101384 2.189228 2.777957 2.860309 3.345794 2.893020 2.881340 0.000000 1.101309 2.185444 3.502387 4.119583 4.416217 3.472724 2.772390 1.781261 0.000000 1.100927 2.179274 2.817217 3.640778 4.518061 4.154265 3.504640 1.772573 1.779558 0.000000 2.139805 1.103179 2.155324 3.441411 3.962331 3.480868 2.146943 3.073471 2.522691 2.452297 0.000000 3.466760 2.162124 1.112138 2.135357 2.939376 3.445668 2.819215 3.835130 4.316569 3.727701 2.377027 0.000000 2.710407 2.185853 1.101823 2.150198 3.494838 3.960255 3.479938 2.982387 3.755246 2.542643 2.550585 1.765598 0.000000 3.923336 3.485188 2.247748 1.093347 2.245943 3.481788 3.980373 3.479485 4.943707 4.196306 4.347455 2.796296 2.470740 0.000000 4.536043 3.500279 2.951362 2.134284 1.112914 2.157276 2.862330 4.325837 5.192994 5.297055 4.273602 2.896357 3.940506 2.783182 0.000000 4.436454 3.966590 3.493119 2.150185 1.101224 2.183643 3.487958 3.813750 5.096702 5.207928 4.986656 3.937120 4.281432 2.473314 1.764225 0.000000 4.127400 3.503877 3.969470 3.454546 2.174849 1.101440 2.169972 3.898996 4.282978 5.180342 4.299420 4.260786 5.000227 4.361436 2.421856 2.558955 0.000000 2.846832 2.844456 3.411261 2.874240 2.166328 1.102528 2.166545 2.321086 3.070396 3.877955 3.845762 4.134011 4.210298 3.706646 3.061863 2.455410 1.763248 0.000000 2.765478 2.174405 3.478979 3.918579 3.489509 2.171623 1.102466 3.205429 2.530001 3.752334 2.496040 3.803850 4.327607 4.996841 3.842716 4.327713 2.502171 2.491224 0.000000 3.486350 2.161593 2.772105 3.237226 2.803797 2.157936 1.104919 3.896789 3.746244 4.313369 2.414378 2.618680 3.794801 4.299984 2.686885 3.829917 2.476296 3.071601 1.766960 0.000000 C7H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.8806,-.1175,-.8523;-1.1205,-.0152,.4712;-.3331,1.3083,.5647;.8938,1.3006,-.2874;1.7919,.1084,-.2348;1.0067,-1.2108,-.2853;-.1668,-1.2002,.6961;-1.2054,-.0157,-1.7164;-2.4013,-1.0839,-.9408;-2.6351,.6802,-.933;-1.8647,-.0259,1.2855;-.0393,1.4579,1.6268;-.9839,2.1605,.3109;1.2575,2.2338,-.726;2.3681,.1291,.7171;2.5441,.1447,-1.0382;1.6765,-2.0566,-.0638;.6331,-1.3729,-1.3099;-.7262,-2.1478,.6287;.2287,-1.1451,1.7264; 3.5644939 2.5799692 1.9625264 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 1 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C H H H H H H H H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00040 0.02939 -0.03869 0.19976 -0.03741 0.03141 -0.00218 0.00038 -0.00012 0.00025 -0.00053 0.02428 0.00243 -0.01303 0.02428 0.00270 0.00009 -0.00049 0.00060 0.00011 0.44434 33.03555 -43.49499 224.56574 -42.05676 35.31397 -2.44863 1.69209 -0.54037 1.09696 -2.38115 108.50961 10.88045 -58.23689 108.53958 12.06172 0.38486 -2.19942 2.66132 0.49408 0.15855 11.78791 -15.52009 80.13064 -15.00690 12.60090 -0.87373 0.60378 -0.19282 0.39142 -0.84965 38.71893 3.88242 -20.78037 38.72962 4.30392 0.13733 -0.78481 0.94962 0.17630 0.14821 11.01947 -14.50837 74.90707 -14.02862 11.77947 -0.81677 0.56442 -0.18025 0.36591 -0.79427 36.19491 3.62933 -19.42574 36.20491 4.02336 0.12838 -0.73365 0.88772 0.16481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.005611 -0.004654 0.004285 -0.165691 0.000464 -0.009446 -0.003217 0.006508 0.001755 0.005604 0.002924 -0.000375 0.010510 -0.042297 0.001754 0.008413 -0.002680 -0.006043 -0.001080 -0.002789 -0.006562 0.023522 -0.011321 -0.365645 0.004114 0.029743 0.005440 -0.003465 0.000193 -0.002749 -0.002521 -0.009934 -0.005323 0.038646 0.001232 -0.001605 0.006939 0.009424 0.002929 0.002666 0.000951 -0.018868 0.007036 0.531336 -0.004578 -0.020297 -0.002222 -0.003044 -0.001948 -0.002855 -0.000403 0.010309 -0.005187 0.003652 -0.002986 -0.006808 -0.004259 -0.003380 -0.001849 0.000123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.005458 0.024260 0.001814 0.246580 -0.009111 0.018351 0.004466 0.009019 0.003597 0.000803 0.004020 -0.000047 -0.008517 0.048979 -0.010611 -0.011124 -0.002908 0.001387 0.002356 0.001638 -0.005415 -0.005697 -0.008320 0.624173 0.007620 -0.002756 -0.001217 0.005313 0.000469 0.001267 -0.004988 -0.009776 -0.007247 0.007606 0.007592 -0.004865 0.000805 0.002228 -0.000611 -0.001354 0.001035 -0.003017 0.002340 0.415932 0.000765 -0.007102 -0.004635 0.003850 0.000540 -0.000189 -0.001811 0.001404 0.004645 -0.036336 -0.004837 0.004664 -0.001049 0.005786 -0.001449 -0.004526 -0.4156 0.8591 -0.2986 0.329 0.4481 0.8312 0.8479 0.2472 -0.4689 -0.0096 -6.0E-4 0.0102 -1.283 -0.085 1.368 -0.458 -0.03 0.488 -0.428 -0.028 0.456 1 C 13 0.6112 -0.2739 0.7426 -0.6122 0.4311 0.6629 0.5016 0.8598 -0.0958 -0.0224 -0.0156 0.038 -3.012 -2.089 5.101 -1.075 -0.745 1.82 -1.005 -0.697 1.702 2 C 13 -0.2091 0.9559 -0.2065 0.7364 0.2928 0.6099 -0.6435 0.0245 0.7651 -0.0122 -0.0019 0.0141 -1.64 -0.253 1.893 -0.585 -0.09 0.676 -0.547 -0.084 0.631 3 C 13 0.8353 -0.4519 -0.3132 0.2685 0.8324 -0.4848 0.4798 0.3209 0.8166 -0.5331 -0.5284 1.0615 -71.542 -70.904 142.446 -25.528 -25.3 50.828 -23.864 -23.651 47.515 4 C 13 -0.6505 -0.3847 0.6549 0.3481 0.6154 0.7072 -0.675 0.688 -0.2664 -0.0126 -2.0E-4 0.0128 -1.69 -0.022 1.712 -0.603 -0.008 0.611 -0.564 -0.007 0.571 5 C 13 0.0382 0.1242 0.9915 0.9305 -0.3662 0.01 0.3643 0.9222 -0.1296 -0.0213 -0.0167 0.038 -2.857 -2.241 5.098 -1.02 -0.799 1.819 -0.953 -0.747 1.7 6 C 13 0.7606 -0.4927 -0.4228 0.5508 0.1451 0.8219 0.3436 0.858 -0.3818 -0.0054 -0.0039 0.0093 -0.729 -0.518 1.247 -0.26 -0.185 0.445 -0.243 -0.173 0.416 7 C 13 -0.4571 0.8748 -0.1608 -0.3864 -0.0325 0.9218 0.8011 0.4834 0.3529 -0.0089 -0.0054 0.0143 -4.74 -2.885 7.625 -1.691 -1.029 2.721 -1.581 -0.962 2.543 8 H 1 -0.6051 0.777 -0.1738 -0.1901 0.0709 0.9792 0.7731 0.6255 0.1048 -0.0027 -0.002 0.0047 -1.456 -1.067 2.523 -0.519 -0.381 0.9 -0.486 -0.356 0.842 9 H 1 -0.1669 0.5692 0.8051 0.0089 0.8174 -0.5761 0.9859 0.0889 0.1415 -0.0033 -0.0026 0.0059 -1.735 -1.391 3.126 -0.619 -0.496 1.115 -0.579 -0.464 1.043 10 H 1 -0.5979 0.7097 -0.3726 0.23 0.5972 0.7684 0.7679 0.3737 -0.5203 -0.005 -0.0033 0.0083 -2.645 -1.763 4.407 -0.944 -0.629 1.573 -0.882 -0.588 1.47 11 H 1 -0.1219 0.9845 -0.1261 0.8525 0.1689 0.4947 -0.5083 0.0472 0.8599 -0.0101 -0.0061 0.0162 -5.393 -3.232 8.625 -1.924 -1.153 3.078 -1.799 -1.078 2.877 12 H 1 0.1303 0.8058 -0.5777 0.5098 0.4453 0.7361 0.8504 -0.3904 -0.3527 -0.01 -0.0074 0.0174 -5.352 -3.946 9.298 -1.91 -1.408 3.318 -1.785 -1.316 3.101 13 H 1 0.8308 -0.4656 -0.305 0.4472 0.2322 0.8637 0.3314 0.854 -0.4012 -0.0725 -0.0022 0.0747 -38.705 -1.162 39.867 -13.811 -0.415 14.226 -12.911 -0.388 13.298 14 H 1 0.739 0.5015 -0.4498 0.0646 0.6119 0.7883 0.6706 -0.6116 0.4199 -0.0101 -0.0061 0.0162 -5.371 -3.265 8.636 -1.917 -1.165 3.082 -1.792 -1.089 2.881 15 H 1 0.2546 0.7082 -0.6585 0.5389 0.4615 0.7047 0.8029 -0.5343 -0.2641 -0.0099 -0.0075 0.0174 -5.305 -3.988 9.292 -1.893 -1.423 3.316 -1.769 -1.33 3.1 16 H 1 -0.4145 -0.0218 0.9098 0.8686 0.2887 0.4027 -0.2714 0.9572 -0.1008 -0.0046 -0.0033 0.0079 -2.455 -1.747 4.201 -0.876 -0.623 1.499 -0.819 -0.583 1.401 17 H 1 0.7737 0.1468 -0.6164 0.6227 -0.3557 0.6969 0.1169 0.923 0.3666 -0.0076 -0.0043 0.0119 -4.031 -2.317 6.348 -1.438 -0.827 2.265 -1.345 -0.773 2.117 18 H 1 -0.3203 0.3862 0.865 0.8563 -0.2725 0.4388 0.4052 0.8812 -0.2434 -0.0023 -0.0021 0.0044 -1.211 -1.143 2.354 -0.432 -0.408 0.84 -0.404 -0.381 0.785 19 H 1 8.15252189e-03 -3.42115096e-02 7.79857303e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003163138 0.005073718 0.002256821 0.002185052 -0.003856643 -0.002944107 0.000275923 -0.004468533 0.003052095 -0.000423534 0.000415755 0.005120391 -0.005598859 -0.001090650 0.002444970 0.000065879 0.006941550 -0.001906134 -0.000589197 -0.002332186 -0.005425761 0.002962655 -0.005224287 -0.004091353 -0.002691701 -0.002870900 0.005185484 -0.004893900 0.002237917 -0.003554563 -0.002961453 0.004224842 0.002954988 0.002627572 0.004938130 0.001178115 -0.004402618 0.002005000 -0.004214300 0.001071657 -0.000096901 -0.008391962 0.003879936 0.003908020 0.001313009 0.003585047 -0.004455534 -0.003081383 0.004244839 -0.002125999 0.004075243 -0.003366401 -0.005629070 -0.001416992 -0.002440088 -0.002329426 0.005250024 0.003306052 0.004735196 0.002195417 0.008391962 0.003660014 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7547 0.7547 0.7547 0.7547 0.7547 open 1 1 1 -274.255321899342 -274.255330089271 -0.000008189929 -274.255331225720 -0.000001136449 -274.255331383485 -0.000000157765 -274.255331412193 -0.000000028709 -274.255331415628 -0.000000003435 -274.255331415702 -0.000000000074 -274.255331415712 -0.000000000010 -274.255331415710 0.000000000001 -274.255331416 9 0.7547 2.707065684297e+02 -1.274063939825e+03 4.084115872769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422432 LenY= 2147393091 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. 0.7547 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C H H H H H H H H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00039 0.02690 -0.03868 0.20464 -0.03739 0.02775 -0.00206 0.00037 -0.00013 0.00025 -0.00056 0.02481 0.00291 -0.01309 0.02505 0.00335 -0.00006 -0.00046 0.00053 0.00011 0.44213 30.23569 -43.48611 230.05159 -42.03679 31.19764 -2.31683 1.63631 -0.56017 1.11597 -2.49090 110.89591 13.00055 -58.49682 111.96929 14.95253 -0.28463 -2.05926 2.36404 0.49290 0.15776 10.78885 -15.51692 82.08813 -14.99977 11.13209 -0.82670 0.58388 -0.19988 0.39821 -0.88882 39.57042 4.63892 -20.87312 39.95343 5.33543 -0.10156 -0.73480 0.84355 0.17588 0.14748 10.08554 -14.50540 76.73695 -14.02196 10.40641 -0.77281 0.54582 -0.18685 0.37225 -0.83088 36.99089 4.33652 -19.51244 37.34894 4.98763 -0.09494 -0.68690 0.78856 0.16441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.005531 -0.003832 0.004229 -0.175075 0.000173 -0.008532 -0.003168 0.006398 0.001678 0.005475 0.002920 -0.000190 0.010536 -0.040043 0.001995 0.008048 -0.002731 -0.005793 -0.001070 -0.002770 -0.006546 0.020934 -0.011050 -0.395987 0.004350 0.026776 0.005364 -0.003410 0.000267 -0.002664 -0.002426 -0.009805 -0.005334 0.039522 0.001318 -0.001530 0.006728 0.009263 0.002860 0.002668 0.001015 -0.017102 0.006822 0.571062 -0.004523 -0.018244 -0.002196 -0.002988 -0.001945 -0.002812 -0.000494 0.009995 -0.005201 0.000521 -0.003313 -0.006518 -0.003997 -0.003471 -0.001790 0.000102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.005461 0.022230 0.001572 0.219798 -0.009421 0.015813 0.004477 0.008955 0.003546 0.000821 0.003941 -0.000024 -0.008581 0.049634 -0.010560 -0.011118 -0.002630 0.001330 0.002312 0.001654 -0.005561 -0.005560 -0.008693 0.627562 0.007066 -0.002491 -0.001179 0.005307 0.000462 0.001237 -0.004683 -0.009704 -0.007116 0.007233 0.007485 -0.005106 0.000761 0.001927 -0.000589 -0.001371 0.000913 -0.002761 0.001715 0.381425 0.000237 -0.006602 -0.004516 0.003843 0.000539 -0.000170 -0.001768 0.001545 0.004548 -0.034197 -0.004480 0.004824 -0.000962 0.005420 -0.001424 -0.004504 -0.4201 0.8579 -0.2957 0.3387 0.4505 0.826 0.8419 0.2469 -0.4799 -0.0095 -8.0E-4 0.0103 -1.279 -0.103 1.382 -0.457 -0.037 0.493 -0.427 -0.034 0.461 1 C 13 0.6117 -0.2778 0.7407 -0.6049 0.4391 0.6643 0.5098 0.8544 -0.1006 -0.0207 -0.0139 0.0345 -2.772 -1.86 4.633 -0.989 -0.664 1.653 -0.925 -0.621 1.545 2 C 13 -0.1938 0.9643 -0.1804 0.7333 0.2645 0.6264 -0.6517 0.0109 0.7584 -0.0117 -0.0026 0.0143 -1.568 -0.353 1.921 -0.56 -0.126 0.686 -0.523 -0.118 0.641 3 C 13 0.8332 -0.4532 -0.3169 0.2853 0.8432 -0.4556 0.4737 0.2892 0.8318 -0.5333 -0.5277 1.0611 -71.569 -70.816 142.386 -25.538 -25.269 50.807 -23.873 -23.622 47.495 4 C 13 0.6664 0.3911 -0.6348 0.3493 0.5885 0.7292 -0.6587 0.7076 -0.2556 -0.0121 -9.0E-4 0.013 -1.622 -0.127 1.749 -0.579 -0.045 0.624 -0.541 -0.042 0.583 5 C 13 0.0418 0.1279 0.9909 0.9344 -0.3562 0.0065 0.3538 0.9256 -0.1344 -0.0192 -0.0146 0.0338 -2.577 -1.956 4.533 -0.919 -0.698 1.617 -0.859 -0.653 1.512 6 C 13 0.7685 -0.4915 -0.4098 0.5372 0.1475 0.8305 0.3477 0.8583 -0.3773 -0.0054 -0.0038 0.0092 -0.725 -0.505 1.23 -0.259 -0.18 0.439 -0.242 -0.168 0.41 7 C 13 -0.4594 0.874 -0.1581 -0.3873 -0.0369 0.9212 0.7993 0.4845 0.3554 -0.0088 -0.0054 0.0142 -4.702 -2.867 7.569 -1.678 -1.023 2.701 -1.568 -0.956 2.525 8 H 1 -0.6093 0.7707 -0.1865 -0.199 0.079 0.9768 0.7676 0.6322 0.1053 -0.0027 -0.002 0.0047 -1.423 -1.065 2.487 -0.508 -0.38 0.887 -0.475 -0.355 0.83 9 H 1 -0.1691 0.5422 0.8231 -7.0E-4 0.835 -0.5502 0.9856 0.0936 0.1408 -0.0032 -0.0026 0.0057 -1.696 -1.362 3.057 -0.605 -0.486 1.091 -0.566 -0.454 1.02 10 H 1 -0.5855 0.7366 -0.3385 0.2458 0.5592 0.7917 0.7725 0.3803 -0.5085 -0.0047 -0.0032 0.0079 -2.532 -1.706 4.238 -0.903 -0.609 1.512 -0.845 -0.569 1.414 11 H 1 -0.1384 0.98 -0.1427 0.8459 0.192 0.4976 -0.5151 0.0518 0.8556 -0.01 -0.0059 0.0159 -5.35 -3.15 8.5 -1.909 -1.124 3.033 -1.784 -1.051 2.835 12 H 1 0.1498 0.8184 -0.5549 0.5015 0.4208 0.7559 0.8521 -0.3915 -0.3474 -0.01 -0.0074 0.0174 -5.33 -3.943 9.273 -1.902 -1.407 3.309 -1.778 -1.315 3.093 13 H 1 0.8281 -0.4682 -0.3085 0.437 0.1942 0.8783 0.3513 0.862 -0.3654 -0.0708 -0.0034 0.0742 -37.775 -1.837 39.612 -13.479 -0.656 14.135 -12.6 -0.613 13.213 14 H 1 0.7272 0.4842 -0.4865 0.1017 0.625 0.774 0.6788 -0.6123 0.4053 -0.01 -0.0059 0.016 -5.358 -3.173 8.531 -1.912 -1.132 3.044 -1.787 -1.058 2.846 15 H 1 0.2699 0.7257 -0.6329 0.5432 0.4279 0.7223 0.795 -0.5388 -0.2787 -0.0099 -0.0075 0.0174 -5.267 -4.002 9.269 -1.879 -1.428 3.307 -1.757 -1.335 3.092 16 H 1 -0.4671 -0.0342 0.8836 0.8469 0.2699 0.4581 -0.2541 0.9623 -0.0971 -0.0044 -0.0032 0.0075 -2.327 -1.685 4.012 -0.83 -0.601 1.432 -0.776 -0.562 1.338 17 H 1 0.7694 0.1436 -0.6224 0.6291 -0.3395 0.6993 0.1109 0.9296 0.3515 -0.0071 -0.0044 0.0115 -3.79 -2.331 6.121 -1.352 -0.832 2.184 -1.264 -0.777 2.042 18 H 1 -0.4567 0.4265 0.7808 0.7922 -0.2044 0.575 0.4048 0.8811 -0.2445 -0.0022 -0.0021 0.0043 -1.186 -1.117 2.304 -0.423 -0.399 0.822 -0.396 -0.373 0.768 19 H 1 PT1976.800S Tue Apr 23 17:11:15 2024 -10.29557 -10.29333 -10.29205 -10.29072 -10.28929 -10.28780 -10.28253 -0.92973 -0.85095 -0.82889 -0.76611 -0.69307 -0.67555 -0.60437 -0.57626 -0.53253 -0.52469 -0.50734 -0.48678 -0.47892 -0.46618 -0.43973 -0.43651 -0.41726 -0.40029 -0.38061 -0.37829 -0.26069 0.12926 0.15841 0.16972 0.17878 0.19267 0.20109 0.21340 0.21940 0.22369 0.22839 0.24317 0.25901 0.26626 0.29353 0.30410 0.31424 0.32674 0.34233 0.35099 0.38400 0.49181 0.49812 0.51067 0.53087 0.53569 0.53763 0.57404 0.60267 0.64743 0.68372 0.69373 0.70054 0.71269 0.72092 0.72515 0.73110 0.73755 0.74077 0.75472 0.76025 0.77160 0.77519 0.78757 0.78880 0.79151 0.80619 0.80969 0.81593 0.81923 0.82549 0.84212 0.88031 0.89349 0.93630 1.02657 1.07411 1.11634 1.16769 1.20135 1.25020 1.26070 1.27216 1.32830 1.34606 1.36525 1.42031 1.46605 1.54442 1.61136 1.63374 1.65293 1.68184 1.69634 1.73765 1.78263 1.81231 1.82396 1.83141 1.84315 1.86609 1.88565 1.89501 1.90235 1.91034 1.92076 1.92836 1.94327 1.95345 1.95914 1.96709 1.97829 1.98817 2.03242 2.05677 2.06189 2.08042 2.08544 2.10409 2.12531 2.14726 2.16670 2.18099 2.26258 2.30043 2.34098 2.34831 2.37658 2.38682 2.41915 2.46935 2.50451 2.53781 2.58509 2.59820 2.63018 2.65501 2.68416 2.69169 2.71977 2.75045 2.75582 2.85781 2.91274 2.94797 2.96210 2.98211 3.02509 3.04224 3.07008 3.10146 3.12080 3.14177 3.15427 3.16393 3.26475 -10.29506 -10.29287 -10.29156 -10.28880 -10.28785 -10.28245 -10.28164 -0.92390 -0.84732 -0.81676 -0.76498 -0.68939 -0.66270 -0.59542 -0.57203 -0.52982 -0.51856 -0.50151 -0.48379 -0.47223 -0.46074 -0.43644 -0.43369 -0.41298 -0.39732 -0.37781 -0.37547 0.03455 0.13191 0.15810 0.17000 0.18146 0.19513 0.20113 0.21358 0.22078 0.22441 0.23227 0.24399 0.26024 0.26697 0.29442 0.30549 0.31676 0.33126 0.35239 0.35407 0.39024 0.49429 0.50086 0.51150 0.53236 0.53656 0.53955 0.58901 0.60846 0.67494 0.68866 0.69636 0.70257 0.71724 0.72453 0.73179 0.73276 0.74165 0.74445 0.75744 0.76123 0.77192 0.77817 0.78861 0.79134 0.79427 0.81083 0.81378 0.81776 0.82125 0.82791 0.84359 0.88278 0.89610 0.93843 1.02786 1.07675 1.11965 1.16940 1.20243 1.25594 1.26214 1.27681 1.33007 1.34855 1.36650 1.42179 1.47159 1.55190 1.61909 1.63428 1.65678 1.68551 1.70244 1.74233 1.78548 1.81422 1.82770 1.83486 1.84629 1.87344 1.88880 1.89591 1.90311 1.91482 1.92759 1.93738 1.94579 1.95471 1.96125 1.96903 1.98101 1.99903 2.03590 2.06198 2.07009 2.08533 2.09286 2.11075 2.13074 2.14858 2.16982 2.18408 2.27980 2.30253 2.34951 2.35666 2.38069 2.39447 2.42104 2.47218 2.50706 2.54672 2.59103 2.60574 2.63358 2.66172 2.68513 2.69507 2.72291 2.75408 2.75884 2.86569 2.91537 2.95090 2.96483 2.98370 3.02833 3.04423 3.07138 3.10409 3.12347 3.14308 3.15596 3.16501 3.26952 2-A. 1.16571625e-02 -3.24498731e-02 8.21497969e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0296 -0.0825 0.2088 0.2265 -45.5832 -45.6954 -46.2142 -0.2183 -0.3178 0.0069 0.2477 0.1355 -0.3833 -0.2183 -0.3178 0.0069 0.0362 0.3896 1.2814 -1.0457 -0.1061 -0.1344 1.1526 -0.3346 -0.9508 -0.6799 -522.8418 -356.1591 -185.1065 -2.8257 -4.1091 0.3731 -3.3714 -1.7565 1.8753 -143.5616 -117.8304 -93.5576 -2.0594 -0.5019 0.2302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(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 -274.2553314 0.754702 0. 0.750017 6.839E-9 1.067E-5 0.0942845,-0.1003893,0.0061048,-0.3524053,-0.0163186,-0.1043354 C01 [X(C7H13)] 0.0321069 0.0534 0.0636793 -0.000008920 -0.000015890 -0.000010051 0.000019637 0.000017769 0.000010525 -0.000012712 0.000013854 0.000009907 -0.000001096 -0.000022721 0.000001487 0.000027679 0.000006666 -0.000028712 -0.000002095 -0.000031382 0.000023828 -0.000017328 0.000007912 -0.000014232 0.000000718 0.000002882 -0.000000809 0.000003382 0.000009254 0.000002785 0.000002256 0.000006168 0.000000394 -0.000004730 0.000003446 0.000002817 0.000003549 -0.000003147 0.000000503 -0.000003927 -0.000001347 0.000005091 0.000000891 0.000008122 -0.000006657 -0.000010221 0.000003094 0.000010263 -0.000008536 -0.000000143 0.000003533 0.000003565 0.000000211 -0.000005188 0.000000569 0.000002208 -0.000007574 0.000000515 -0.000002332 0.000001089 0.000006805 -0.000004626 0.000001001 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.9526,-.4972,.0275;-.9405,.5866,.4027;-.2852,1.2003,-.8521;.7255,.2891,-1.4683;1.7266,-.3721,-.5787;1.0822,-.947,.6916;.1509,.0697,1.3545;-1.4914,-1.2878,-.5851;-2.3827,-.9705,.9241;-2.7814,-.0724,-.5595;-1.4883,1.3883,.9263;.2131,2.1475,-.5499;-1.0557,1.4878,-1.5854;.8934,.3138,-2.5484;2.4884,.3776,-.2685;2.2821,-1.1531,-1.1211;1.8637,-1.2619,1.401;.5157,-1.8567,.4325;-.3142,-.3708,2.2518;.7504,.9291,1.7049; Gaussian 16 GINC-N6376 HUILINGS Title Card Required ES64L-G16RevA.03 54 C1[X(C7H13)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.9526,-.4972,.0275;-.9405,.5866,.4027;-.2852,1.2003,-.8521;.7255,.2891,-1.4683;1.7266,-.3721,-.5787;1.0822,-.947,.6916;.1509,.0697,1.3545;-1.4914,-1.2878,-.5851;-2.3827,-.9705,.9241;-2.7814,-.0724,-.5595;-1.4883,1.3883,.9263;.2131,2.1475,-.5499;-1.0557,1.4878,-1.5854;.8934,.3138,-2.5484;2.4884,.3776,-.2685;2.2821,-1.1531,-1.1211;1.8637,-1.2619,1.401;.5157,-1.8567,.4325;-.3142,-.3708,2.2518;.7504,.9291,1.7049; 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 16 17 18 19 20 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940555.1.pod_smp.q/Gau-8442.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 2 8 9 10 3 7 11 4 12 13 5 14 6 15 16 7 17 18 19 20 1.5296 1.1014 1.1013 1.1009 1.5429 1.5377 1.1032 1.4938 1.1121 1.1018 1.4935 1.0933 1.5361 1.1129 1.1012 1.5298 1.1014 1.1025 1.1025 1.1049 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 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 A33 A34 A35 A36 A37 A38 A39 2 2 2 8 8 9 1 1 1 3 3 7 2 2 2 4 4 12 3 3 5 4 4 4 6 6 15 5 5 5 7 7 17 2 2 2 6 6 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 7 11 7 11 11 4 12 13 12 13 13 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 111.5916 111.2938 110.8259 107.9332 107.1953 107.8153 111.3076 112.5367 107.6272 109.6119 107.9264 107.6382 112.3456 107.9441 110.3671 109.1742 110.9636 105.78 118.5468 119.84 119.7008 112.1498 109.0656 111.0202 107.984 110.7021 105.6499 111.408 109.9971 109.2692 110.0483 109.716 106.2666 112.7862 109.7957 108.6613 110.1176 108.9083 106.3513 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 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 8 8 9 9 9 10 10 10 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 2 2 12 12 13 13 3 3 3 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 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 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 7 11 3 7 11 3 7 11 4 12 13 4 12 13 4 12 13 6 19 20 6 19 20 6 19 20 5 14 5 14 5 14 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 2 19 20 2 19 20 2 19 20 56.4781 -67.0203 174.5506 177.1192 53.6208 -64.8084 -62.9087 173.5929 55.1638 -74.941 164.6358 49.4766 50.2084 -70.2148 174.626 167.1671 46.744 -68.4153 67.721 -55.4882 -171.4244 -56.7166 -179.9257 64.1381 -173.8563 62.9346 -53.0017 -46.676 149.1029 73.0337 -91.1875 -170.7632 25.0157 44.8462 -74.7173 169.2701 -150.9102 89.5264 -26.4862 -47.57 -169.8811 73.8242 72.6243 -49.6869 -165.9816 -172.1703 65.5186 -50.7761 55.8932 178.9231 -64.8204 178.1748 -58.7953 57.4612 -65.2405 57.7895 174.0459 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|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. 0.00143 0.00256 0.00398 0.00620 0.00657 0.01828 0.02581 0.03766 0.03833 0.03871 0.04067 0.04142 0.04297 0.04558 0.04587 0.04600 0.04966 0.05754 0.06246 0.07051 0.07459 0.07702 0.07890 0.08020 0.08266 0.10501 0.11345 0.12064 0.12456 0.14745 0.15146 0.17179 0.18961 0.21399 0.25093 0.25891 0.26722 0.28552 0.29617 0.30147 0.31108 0.32138 0.32813 0.33122 0.33449 0.33679 0.33768 0.33965 0.34001 0.34191 0.34267 0.34317 0.34510 0.36165 Angle between quadratic step and forces= 67.00 degrees. 1 2 0.00027870 0.00000007 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A33 A34 A35 A36 A37 A38 A39 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.89058 2.08131 2.08117 2.08045 2.91570 2.90575 2.08471 2.82296 2.10164 2.08214 2.82239 2.06613 2.90281 2.10310 2.08101 2.89093 2.08142 2.08348 2.08336 2.08799 1.94764 1.94244 1.93428 1.88379 1.87091 1.88173 1.94268 1.96414 1.87845 1.91309 1.88367 1.87864 1.96080 1.88398 1.92627 1.90545 1.93668 1.84621 2.06903 2.09160 2.08917 1.95738 1.90355 1.93767 1.88468 1.93212 1.84394 1.94444 1.91981 1.90711 1.92071 1.91490 1.85470 1.96849 1.91630 1.89650 1.92192 1.90081 1.85618 0.98573 -1.16972 3.04648 3.09131 0.93586 -1.13112 -1.09796 3.02977 0.96279 -1.30797 2.87344 0.86353 0.87630 -1.22548 3.04780 2.91762 0.81584 -1.19407 1.18195 -0.96845 -2.99192 -0.98989 -3.14030 1.11942 -3.03437 1.09842 -0.92505 -0.81465 2.60234 1.27468 -1.59152 -2.98038 0.43661 0.78271 -1.30406 2.95432 -2.63388 1.56253 -0.46227 -0.83025 -2.96498 1.28847 1.26753 -0.86720 -2.89693 -3.00494 1.14352 -0.88621 0.97552 3.12280 -1.13133 3.10974 -1.02617 1.00289 -1.13866 1.00862 3.03767 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -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 -0.00001 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 -0.00001 -0.00000 -0.00004 -0.00003 0.00002 0.00006 -0.00001 -0.00000 0.00000 0.00002 0.00009 -0.00001 -0.00003 0.00005 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00009 -0.00003 0.00007 0.00003 0.00003 -0.00006 -0.00006 -0.00003 0.00009 0.00002 0.00005 -0.00000 0.00006 -0.00006 -0.00007 0.00003 0.00005 -0.00012 -0.00007 0.00003 -0.00009 -0.00002 0.00008 -0.00013 0.00001 0.00017 -0.00014 -0.00004 -0.00002 0.00001 0.00010 0.00009 0.00008 -0.00001 0.00004 0.00001 -0.00011 -0.00002 0.00038 0.00035 0.00035 0.00040 0.00037 0.00037 0.00036 0.00033 0.00033 -0.00012 -0.00008 -0.00014 -0.00018 -0.00013 -0.00019 -0.00006 -0.00001 -0.00007 0.00018 0.00012 0.00012 0.00023 0.00017 0.00017 0.00013 0.00007 0.00007 -0.00023 0.00042 -0.00020 0.00045 -0.00016 0.00049 0.00057 0.00081 0.00058 -0.00009 0.00015 -0.00009 -0.00044 -0.00034 -0.00042 -0.00062 -0.00051 -0.00059 -0.00049 -0.00038 -0.00046 0.00004 0.00009 0.00001 -0.00009 -0.00004 -0.00012 0.00009 0.00014 0.00006 0.00005 -0.00001 -0.00001 -0.00000 -0.00004 -0.00003 0.00002 0.00006 -0.00001 -0.00000 0.00000 0.00002 0.00009 -0.00001 -0.00003 0.00005 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00009 -0.00003 0.00007 0.00003 0.00003 -0.00006 -0.00006 -0.00003 0.00009 0.00002 0.00005 -0.00000 0.00006 -0.00006 -0.00007 0.00003 0.00005 -0.00012 -0.00007 0.00003 -0.00009 -0.00002 0.00008 -0.00013 0.00001 0.00017 -0.00014 -0.00004 -0.00002 0.00001 0.00010 0.00009 0.00008 -0.00001 0.00004 0.00001 -0.00011 -0.00002 0.00038 0.00035 0.00035 0.00040 0.00037 0.00037 0.00036 0.00033 0.00033 -0.00012 -0.00008 -0.00014 -0.00018 -0.00013 -0.00019 -0.00006 -0.00001 -0.00007 0.00018 0.00012 0.00012 0.00023 0.00017 0.00017 0.00013 0.00007 0.00007 -0.00023 0.00042 -0.00020 0.00045 -0.00016 0.00049 0.00057 0.00081 0.00058 -0.00009 0.00015 -0.00009 -0.00044 -0.00034 -0.00042 -0.00062 -0.00051 -0.00059 -0.00049 -0.00038 -0.00046 0.00004 0.00009 0.00001 -0.00009 -0.00004 -0.00012 0.00009 0.00014 0.00006 2.89063 2.08131 2.08116 2.08045 2.91566 2.90571 2.08472 2.82302 2.10163 2.08214 2.82240 2.06615 2.90290 2.10310 2.08098 2.89098 2.08142 2.08346 2.08336 2.08800 1.94764 1.94235 1.93425 1.88386 1.87094 1.88177 1.94262 1.96408 1.87842 1.91318 1.88369 1.87869 1.96080 1.88404 1.92620 1.90538 1.93671 1.84626 2.06891 2.09153 2.08920 1.95729 1.90353 1.93775 1.88454 1.93213 1.84411 1.94430 1.91978 1.90709 1.92072 1.91501 1.85479 1.96857 1.91629 1.89654 1.92193 1.90070 1.85616 0.98611 -1.16937 3.04683 3.09171 0.93623 -1.13075 -1.09760 3.03010 0.96312 -1.30809 2.87336 0.86339 0.87612 -1.22561 3.04761 2.91756 0.81582 -1.19414 1.18213 -0.96833 -2.99180 -0.98966 -3.14012 1.11959 -3.03423 1.09849 -0.92498 -0.81488 2.60276 1.27448 -1.59107 -2.98055 0.43709 0.78329 -1.30325 2.95490 -2.63397 1.56268 -0.46236 -0.83070 -2.96532 1.28806 1.26692 -0.86771 -2.89752 -3.00542 1.14313 -0.88667 0.97556 3.12289 -1.13132 3.10965 -1.02621 1.00277 -1.13858 1.00875 3.03773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001015 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.319013e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 2 8 9 10 3 7 11 4 12 13 5 14 6 15 16 7 17 18 19 20 1.5296 1.1014 1.1013 1.1009 1.5429 1.5377 1.1032 1.4938 1.1121 1.1018 1.4935 1.0933 1.5361 1.1129 1.1012 1.5298 1.1014 1.1025 1.1025 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 8 8 9 1 1 1 3 3 7 2 2 2 4 4 12 3 3 5 4 4 4 6 6 15 5 5 5 7 7 17 2 2 2 6 6 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 9 10 10 3 7 11 7 11 11 4 12 13 12 13 13 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 111.5916 111.2938 110.8259 107.9332 107.1953 107.8153 111.3076 112.5367 107.6272 109.6119 107.9264 107.6382 112.3456 107.9441 110.3671 109.1742 110.9636 105.78 118.5468 119.84 119.7008 112.1498 109.0656 111.0202 107.984 110.7021 105.6499 111.408 109.9971 109.2692 110.0483 109.716 106.2666 112.7862 109.7957 108.6613 110.1176 108.9083 106.3513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 8 9 9 9 10 10 10 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 2 2 12 12 13 13 3 3 3 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 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 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 7 11 3 7 11 3 7 11 4 12 13 4 12 13 4 12 13 6 19 20 6 19 20 6 19 20 5 14 5 14 5 14 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 2 19 20 2 19 20 2 19 56.4781 -67.0203 174.5506 177.1192 53.6208 -64.8084 -62.9087 173.5929 55.1638 -74.941 164.6358 49.4766 50.2084 -70.2148 174.626 167.1671 46.744 -68.4153 67.721 -55.4882 -171.4244 -56.7166 -179.9257 64.1381 -173.8563 62.9346 -53.0017 -46.676 149.1029 73.0337 -91.1875 -170.7632 25.0157 44.8462 -74.7173 169.2701 -150.9102 89.5264 -26.4862 -47.57 -169.8811 73.8242 72.6243 -49.6869 -165.9816 -172.1703 65.5186 -50.7761 55.8932 178.9231 -64.8204 178.1748 -58.7953 57.4612 -65.2405 57.7895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 170 A 163 A 163 266 170 28 27 320.7041616251 20 20 20 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 -0.0137089222 0.000000 1.529629 0.000000 2.536842 1.542921 0.000000 3.166699 2.522852 1.493846 0.000000 3.730943 2.999337 2.568007 1.493547 0.000000 3.138999 2.554759 2.977211 2.514019 1.536103 0.000000 2.550902 1.537654 2.517464 2.889017 2.532872 1.529814 0.000000 1.101384 2.189228 2.777957 2.860309 3.345794 2.893020 2.881340 0.000000 1.101309 2.185444 3.502387 4.119583 4.416217 3.472724 2.772390 1.781261 0.000000 1.100927 2.179274 2.817217 3.640778 4.518061 4.154265 3.504640 1.772573 1.779558 0.000000 2.139805 1.103179 2.155324 3.441411 3.962331 3.480868 2.146943 3.073471 2.522691 2.452297 0.000000 3.466760 2.162124 1.112138 2.135357 2.939376 3.445668 2.819215 3.835130 4.316569 3.727701 2.377027 0.000000 2.710407 2.185853 1.101823 2.150198 3.494838 3.960255 3.479938 2.982387 3.755246 2.542643 2.550585 1.765598 0.000000 3.923336 3.485188 2.247748 1.093347 2.245943 3.481788 3.980373 3.479485 4.943707 4.196306 4.347455 2.796296 2.470740 0.000000 4.536043 3.500279 2.951362 2.134284 1.112914 2.157276 2.862330 4.325837 5.192994 5.297055 4.273602 2.896357 3.940506 2.783182 0.000000 4.436454 3.966590 3.493119 2.150185 1.101224 2.183643 3.487958 3.813750 5.096702 5.207928 4.986656 3.937120 4.281432 2.473314 1.764225 0.000000 4.127400 3.503877 3.969470 3.454546 2.174849 1.101440 2.169972 3.898996 4.282978 5.180342 4.299420 4.260786 5.000227 4.361436 2.421856 2.558955 0.000000 2.846832 2.844456 3.411261 2.874240 2.166328 1.102528 2.166545 2.321086 3.070396 3.877955 3.845762 4.134011 4.210298 3.706646 3.061863 2.455410 1.763248 0.000000 2.765478 2.174405 3.478979 3.918579 3.489509 2.171623 1.102466 3.205429 2.530001 3.752334 2.496040 3.803850 4.327607 4.996841 3.842716 4.327713 2.502171 2.491224 0.000000 3.486350 2.161593 2.772105 3.237226 2.803797 2.157936 1.104919 3.896789 3.746244 4.313369 2.414378 2.618680 3.794801 4.299984 2.686885 3.829917 2.476296 3.071601 1.766960 0.000000 C7H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.8806,-.1175,-.8523;-1.1205,-.0152,.4712;-.3331,1.3083,.5647;.8938,1.3006,-.2874;1.7919,.1084,-.2348;1.0067,-1.2108,-.2853;-.1668,-1.2002,.6961;-1.2054,-.0157,-1.7164;-2.4013,-1.0839,-.9408;-2.6351,.6802,-.933;-1.8647,-.0259,1.2855;-.0393,1.4579,1.6268;-.9839,2.1605,.3109;1.2575,2.2338,-.726;2.3681,.1291,.7171;2.5441,.1447,-1.0382;1.6765,-2.0566,-.0638;.6331,-1.3729,-1.3099;-.7262,-2.1478,.6287;.2287,-1.1451,1.7264; 3.5644939 2.5799692 1.9625264 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -274.255331415709 -274.255331416 1 0.7547 2.707065683576e+02 -1.274063939827e+03 4.084115873505e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422432 LenY= 2147393091 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. 0.7547 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 5912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=365292820. 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= 13366 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.18D-14 1.59D-09 XBig12= 5.31D+01 1.23D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.18D-14 1.59D-09 XBig12= 2.85D+00 2.35D-01. 60 vectors produced by pass 2 Test12= 1.18D-14 1.59D-09 XBig12= 6.60D-02 4.08D-02. 60 vectors produced by pass 3 Test12= 1.18D-14 1.59D-09 XBig12= 6.18D-04 6.67D-03. 60 vectors produced by pass 4 Test12= 1.18D-14 1.59D-09 XBig12= 5.69D-06 3.59D-04. 60 vectors produced by pass 5 Test12= 1.18D-14 1.59D-09 XBig12= 3.53D-08 1.83D-05. 58 vectors produced by pass 6 Test12= 1.18D-14 1.59D-09 XBig12= 2.51D-10 1.55D-06. 20 vectors produced by pass 7 Test12= 1.18D-14 1.59D-09 XBig12= 2.05D-12 1.05D-07. 3 vectors produced by pass 8 Test12= 1.18D-14 1.59D-09 XBig12= 1.45D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 441 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.66 Bohr**3. 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0.693147 0.376092e+08 7.575294 17.442760 0.204293e+06 5.310254 12.227312 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0296 -0.0825 0.2088 0.2265 -45.5832 -45.6954 -46.2142 -0.2183 -0.3178 0.0069 0.2477 0.1355 -0.3833 -0.2183 -0.3178 0.0069 0.0362 0.3896 1.2814 -1.0457 -0.1061 -0.1344 1.1526 -0.3346 -0.9508 -0.6799 -522.8418 -356.1591 -185.1065 -2.8257 -4.1091 0.3731 -3.3714 -1.7565 1.8753 -143.5616 -117.8304 -93.5576 -2.0594 -0.5020 0.2302 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(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 -274.2553314 0.754702 0. 0.750017 1.562E-9 1.067E-5 0.1846983 0.1920171 0.094285,-0.1003895,0.0061044,-0.3524055,-0.0163185,-0.1043355 C01 [X(C7H13)] 0.032107 0.0534 0.0636793 0.0107995 -0.0476233 -0.0225976 -0.0287489 0.0166894 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