Gaussian 09 GINC-KIMIK2090 EGARCIAP opt freq EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 22 22 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 106.059 1 1 AuxInfo=1/0/N:1;6;12;15;19;2;3;9;4;5;7;8;10;11;13;14;16;17;18;20;21;22/rA:22nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5684,.1076,.2186;.5737,.3011,.766;1.569,-.7422,.2398;2.4126,-.1734,-.0306;1.8048,-1.2716,1.0201;-1.6048,1.0877,.6817;-2.4563,.5353,1.0905;-1.2174,1.7711,1.4373;3.5567,.6129,-.3358;3.6474,1.5186,-.0192;4.1068,.5001,-1.1186;-.9616,-.9718,-.748;-1.776,-.5837,-1.3649;-.1261,-1.2174,-1.4055;-1.4363,-2.2315,-.0005;-2.2744,-2.013,.6657;-1.7701,-2.9758,-.7256;-.6327,-2.6763,.5924;-2.1071,1.8893,-.5335;-2.8973,1.351,-1.0139;-2.471,2.8412,-.2073;-1.3022,2.0326,-1.2237; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29497.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 14 16 1 1 12 1 1 16 1 1 12 1 1 12 1 1 1 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 15 19 19 19 2 6 12 3 4 5 9 7 8 19 10 11 13 14 15 16 17 18 20 21 22 1.2812 1.4997 1.5014 1.535 1.0527 0.9721 1.4215 1.0942 1.0899 1.54 0.9638 0.9634 1.0929 1.0911 1.5398 1.0928 1.0913 1.0932 1.07 1.07 1.07 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 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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 12 16 16 17 6 6 6 20 20 21 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 6 12 12 3 4 5 5 7 8 19 8 19 19 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 20 21 22 21 22 22 112.6672 128.1051 119.1903 109.2005 103.9098 104.6133 107.8197 108.8559 112.2174 108.7769 109.5206 107.6855 109.6733 121.6692 124.7049 108.8633 107.6513 110.4452 110.875 108.0868 109.5573 110.1455 111.6425 109.2483 111.687 107.869 108.3322 107.9194 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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 A35 A36 3 3 4 4 9 9 22 22 -1 -2 180.4763 estimate D2E/DX2|estimate D2E/DX2 177.3679 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 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 1 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 3 3 7 8 19 7 8 19 13 14 15 13 14 15 4 5 10 11 10 11 20 21 22 20 21 22 20 21 22 16 17 18 16 17 18 16 17 18 179.9037 2.1762 -123.7968 -2.4039 119.1271 54.1551 175.548 -62.9211 -152.4317 -34.6358 87.7455 29.9703 147.7663 -89.8524 131.4792 -115.5428 14.6798 -138.8353 -95.3181 111.1668 85.8651 -154.1349 -34.1349 -31.9549 88.0451 -151.9549 -151.0634 -31.0634 88.9366 57.4798 176.7029 -63.9837 -61.1972 58.0258 177.3393 -179.9647 -60.7417 58.5718 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 3.00e-01 1.00e-07 1.00e-06 105 132 0.10000e-02 0.10000e-05 F 22 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= 0 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. NBasis= 222 RedAO= T EigKep= 4.47D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Berny optimization. local minimum Step number 15 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00202 0.00230 0.00270 0.00351 0.00365 0.00798 0.01861 0.02901 0.03333 0.04285 0.04368 0.05282 0.05310 0.05360 0.05439 0.05478 0.05622 0.05680 0.06326 0.09102 0.09429 0.11992 0.12444 0.12756 0.12841 0.14806 0.15824 0.15999 0.16005 0.16025 0.16101 0.16194 0.16888 0.18107 0.20698 0.21955 0.24555 0.25192 0.28434 0.28648 0.30650 0.32154 0.32840 0.34332 0.34404 0.34487 0.34526 0.34638 0.34664 0.34815 0.36165 0.37212 0.37289 0.38300 0.38647 0.52997 0.54683 0.54772 0.74835 -2.27806788e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.41846 2.85105 2.83568 2.91769 1.98067 1.83660 2.70811 2.07108 2.06405 2.90123 1.82089 1.82023 2.06414 2.06224 2.91001 2.06528 2.06240 2.06548 2.06536 2.06290 2.06543 1.95884 2.23510 2.08872 1.90568 1.81074 1.82201 1.87970 1.86757 1.91385 1.94533 1.88283 1.92505 1.92727 2.12637 2.18453 1.89956 1.88419 1.93081 1.92884 1.88410 1.91091 1.92393 1.94744 1.90626 1.94882 1.88447 1.89088 1.88380 1.96072 1.90537 1.93669 1.87868 1.89561 1.88439 3.13891 3.09445 -3.12327 0.05400 -2.29801 -0.26031 1.87922 0.81125 2.84895 -1.29471 -2.71119 -0.65318 1.48259 0.46842 2.52643 -1.62098 2.27786 -2.03834 0.26901 -2.43846 -1.64394 1.93178 1.04448 3.12706 -1.08132 -1.02744 1.05515 3.12995 -3.10690 -1.02431 1.05049 0.97888 3.06097 -1.14011 -1.09436 0.98773 3.06983 3.11868 -1.08242 0.99968 0.00005 -0.00001 -0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00006 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 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 -0.00001 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 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00011 0.00001 0.00001 -0.00001 -0.00005 -0.00002 0.00003 0.00000 0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00018 0.00007 -0.00001 -0.00002 -0.00006 -0.00002 0.00005 0.00001 0.00006 -0.00006 -0.00005 -0.00007 -0.00014 -0.00014 -0.00015 -0.00003 -0.00003 -0.00001 -0.00016 0.00001 -0.00013 -0.00023 -0.00022 -0.00026 -0.00019 -0.00018 -0.00022 -0.00022 -0.00021 -0.00025 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00003 -0.00002 0.00000 0.00010 -0.00007 0.00000 0.00016 0.00001 -0.00002 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00004 0.00003 0.00008 -0.00010 -0.00001 0.00003 0.00004 0.00004 0.00003 0.00000 -0.00013 0.00021 0.00030 0.00005 -0.00003 0.00003 0.00005 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00007 -0.00002 -0.00007 0.00007 0.00001 0.00009 -0.00036 -0.00002 -0.00002 0.00005 0.00023 0.00030 0.00019 0.00017 0.00024 0.00013 -0.00018 -0.00019 -0.00014 -0.00011 -0.00012 -0.00007 -0.00025 -0.00027 0.00033 -0.00113 0.00043 -0.00103 0.00028 0.00031 0.00036 0.00022 0.00025 0.00030 0.00027 0.00030 0.00035 0.00003 0.00002 0.00004 0.00007 0.00005 0.00008 0.00010 0.00008 0.00011 0.00004 -0.00003 0.00000 0.00010 -0.00009 0.00000 0.00016 0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00014 0.00010 -0.00008 -0.00002 -0.00002 0.00002 0.00007 0.00003 0.00000 -0.00009 0.00022 0.00031 0.00004 -0.00002 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00008 0.00006 0.00000 0.00006 -0.00032 -0.00021 0.00005 0.00004 0.00021 0.00024 0.00018 0.00022 0.00025 0.00019 -0.00024 -0.00024 -0.00021 -0.00025 -0.00026 -0.00022 -0.00028 -0.00029 0.00032 -0.00129 0.00044 -0.00116 0.00005 0.00009 0.00010 0.00003 0.00007 0.00008 0.00005 0.00010 0.00010 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00004 0.00005 0.00003 0.00006 2.41851 2.85102 2.83568 2.91779 1.98058 1.83660 2.70827 2.07109 2.06404 2.90128 1.82088 1.82022 2.06414 2.06224 2.91001 2.06528 2.06240 2.06548 2.06535 2.06289 2.06542 1.95878 2.23512 2.08875 1.90582 1.81084 1.82193 1.87968 1.86755 1.91387 1.94540 1.88286 1.92505 1.92717 2.12659 2.18484 1.89961 1.88418 1.93082 1.92888 1.88410 1.91087 1.92393 1.94742 1.90626 1.94882 1.88447 1.89089 1.88382 1.96072 1.90534 1.93661 1.87874 1.89561 1.88445 3.13859 3.09424 -3.12322 0.05404 -2.29780 -0.26007 1.87940 0.81147 2.84920 -1.29452 -2.71143 -0.65342 1.48239 0.46817 2.52617 -1.62120 2.27758 -2.03863 0.26933 -2.43974 -1.64350 1.93061 1.04453 3.12716 -1.08122 -1.02741 1.05522 3.13003 -3.10684 -1.02421 1.05059 0.97889 3.06096 -1.14009 -1.09433 0.98774 3.06987 3.11873 -1.08239 0.99974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.001087 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.895632e-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 R21 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 15 19 19 19 2 6 12 3 4 5 9 7 8 19 10 11 13 14 15 16 17 18 20 21 22 1.2798 1.5087 1.5006 1.544 1.0481 0.9719 1.4331 1.096 1.0923 1.5353 0.9636 0.9632 1.0923 1.0913 1.5399 1.0929 1.0914 1.093 1.0929 1.0916 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 12 16 16 17 6 6 6 20 20 21 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 6 12 12 3 4 5 5 7 8 19 8 19 19 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 20 21 22 21 22 22 112.2332 128.0616 119.6746 109.1874 103.748 104.3935 107.6988 107.0037 109.6558 111.4593 107.8784 110.2974 110.4242 121.8322 125.1645 108.837 107.9562 110.6272 110.5143 107.951 109.4868 110.2331 111.5802 109.2208 111.6592 107.9724 108.3397 107.9336 112.3409 109.1698 110.9641 107.6404 108.6103 107.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 3 4 9 22 -1 179.8461 -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 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 1 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 3 3 7 8 19 7 8 19 13 14 15 13 14 15 4 5 10 11 10 11 20 21 22 20 21 22 20 21 22 16 17 18 16 17 18 16 17 -178.9502 3.0942 -131.6662 -14.9147 107.6714 46.4812 163.2327 -74.1812 -155.3395 -37.4243 84.9463 26.8386 144.7538 -92.8755 130.5116 -116.7881 15.4133 -139.7133 -94.1908 110.6826 59.844 179.1675 -61.9553 -58.868 60.4555 179.3327 -178.0121 -58.6887 60.1886 56.0858 175.3807 -65.3235 -62.7021 56.5927 175.8886 178.687 -62.0181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0120235442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:1;6;12;15;19;2;3;9;4;5;7;8;10;11;13;14;16;17;18;20;21;22/rA:22nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5684,.1076,.2186;.5737,.3011,.766;1.569,-.7422,.2398;2.4126,-.1734,-.0306;1.8048,-1.2716,1.0202;-1.6048,1.0877,.6817;-2.4563,.5353,1.0905;-1.2174,1.7711,1.4373;3.5567,.6129,-.3358;3.6474,1.5186,-.0192;4.1068,.5001,-1.1186;-.9616,-.9718,-.748;-1.776,-.5837,-1.3649;-.1261,-1.2175,-1.4055;-1.4363,-2.2315,-.0005;-2.2744,-2.013,.6657;-1.7701,-2.9758,-.7256;-.6327,-2.6763,.5924;-2.1072,1.8893,-.5335;-2.8973,1.351,-1.0139;-2.471,2.8412,-.2073;-1.3022,2.0326,-1.2237; 0.000000 1.281211 0.000000 2.300248 1.534960 0.000000 3.004565 2.059432 1.052735 0.000000 2.859561 2.013433 0.972071 1.636917 0.000000 1.499750 2.317705 3.690132 4.270522 4.160158 0.000000 2.123013 3.056269 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0.99219 1.01124 1.01780 1.03032 1.04355 1.04726 1.06084 1.07871 1.09385 1.10470 1.13431 1.15911 1.17045 1.19076 1.22724 1.25608 1.28875 1.32228 1.36069 1.39649 1.41566 1.42804 1.46712 1.47059 1.50102 1.50697 1.55391 1.58169 1.60431 1.63941 1.66291 1.70738 1.74565 1.79489 1.80819 1.83228 1.83878 1.87015 1.89697 1.94006 2.00815 2.01543 2.02164 2.05721 2.07393 2.08276 2.09704 2.11554 2.12586 2.13428 2.14235 2.17113 2.18473 2.21406 2.23287 2.25962 2.27194 2.29830 2.33386 2.35965 2.38464 2.39511 2.40235 2.46817 2.48756 2.49489 2.51005 2.52906 2.54997 2.60698 2.62909 2.64781 2.65403 2.66048 2.69555 2.73750 2.74184 2.77269 2.78202 2.82569 2.83916 2.85283 2.86646 2.89981 2.92143 2.94770 3.00976 3.04805 3.22722 3.23241 3.28639 3.29762 3.33252 3.34809 3.38687 3.40640 3.41091 3.45338 3.48348 3.51465 3.52760 3.64471 4.09174 4.20691 4.23117 4.38823 4.46311 4.47930 4.64823 4.67949 5.3008 -0.0508 -0.7306 5.3512 -9.8363 -37.5007 -45.3857 3.5800 -4.0955 -1.9441 21.0713 -6.5931 -14.4781 3.5800 -4.0955 -1.9441 132.1955 2.8723 -3.7247 16.3843 28.8691 -23.4626 18.2967 -3.2910 3.3309 -9.4701 -604.1114 -520.9022 -163.0609 120.2073 -125.8703 20.7123 2.8251 -15.3347 -3.5615 -191.7380 -159.9495 -114.6663 -16.9969 6.0328 -0.0939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:1;6;12;15;19;2;3;9;4;5;7;8;10;11;13;14;16;17;18;20;21;22/rA:22nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.6132,.0662,.1956;.5248,.2904,.7366;1.5396,-.761,.238;2.3643,-.1882,-.0627;1.795,-1.249,1.0388;-1.6542,1.0734,.6176;-2.5453,.5083,.9138;-1.2999,1.6234,1.4922;3.4943,.6205,-.413;3.5729,1.5363,-.1241;4.0507,.4901,-1.1884;-.9954,-1.0566,-.7236;-1.8442,-.7247,-1.3257;-.1744,-1.2944,-1.4021;-1.396,-2.304,.0856;-2.2024,-2.0845,.7897;-1.7476,-3.0783,-.5984;-.5503,-2.7095,.6468;-1.9931,2.0426,-.5237;-2.3843,1.5269,-1.4043;-2.758,2.7433,-.1837;-1.114,2.6206,-.8199; 0.000000 1.279796 0.000000 2.306637 1.543975 0.000000 2.999438 2.061941 1.048126 0.000000 2.870546 2.018525 0.971886 1.631718 0.000000 1.508711 2.318461 3.702636 4.266443 4.179463 0.000000 2.108183 3.082964 4.330670 5.054002 4.684292 1.095969 0.000000 2.139584 2.382799 3.914303 4.373381 4.246801 1.092250 1.768942 0.000000 4.189145 3.201318 2.480553 1.433070 2.913779 5.270120 6.184662 5.255527 0.000000 4.448261 3.403566 3.089228 2.106846 3.503022 5.299741 6.290247 5.134679 0.963574 0.000000 4.883367 4.022142 3.147331 2.138099 3.615649 6.012321 6.922972 6.090964 0.963223 1.567041 0.000000 1.500578 2.501507 2.727356 3.532450 3.306009 2.601840 2.744477 3.490727 4.802737 5.286996 5.298280 0.000000 2.110797 3.300870 3.727867 4.426560 4.371486 2.654357 2.650837 3.708187 5.580533 5.991826 6.020418 1.092296 0.000000 2.143931 2.752147 2.431511 3.076081 3.136635 3.446062 3.772831 4.261181 4.254903 4.867119 4.591504 1.091293 1.766011 0.000000 2.498525 3.293018 3.319901 4.317159 3.493459 3.428747 3.148954 4.172835 5.719777 6.283483 6.252737 1.539911 2.164869 2.173616 0.000000 2.739337 3.616698 4.007356 5.017685 4.091444 3.209680 2.618269 3.880259 6.419973 6.877509 7.045823 2.191747 2.540107 3.088879 1.092898 0.000000 3.435902 4.277190 4.107993 5.054438 4.310165 4.327118 3.973264 5.165044 6.418200 7.058933 6.833957 2.160782 2.465281 2.510629 1.091376 1.766805 0.000000 2.812814 3.187957 2.886396 3.918503 2.790553 3.940763 3.795504 4.477840 5.345130 5.968427 5.897006 2.192813 3.082927 2.518265 1.093007 1.772235 1.766458 0.000000 2.515554 3.316424 4.573923 4.916900 5.256058 1.535262 2.173831 2.172648 5.669753 5.603280 6.275338 3.261940 2.885018 3.900623 4.429535 4.336098 5.127344 5.102408 0.000000 2.798330 3.817816 4.830042 5.224064 5.580458 2.197085 2.537145 3.094431 6.030128 6.093295 6.521626 3.011093 2.316793 3.583782 4.227558 4.229516 4.718324 5.051531 1.092941 0.000000 3.451285 4.200096 5.561285 5.903076 6.177648 2.156241 2.499036 2.487774 6.606813 6.445223 7.241888 4.223447 3.763824 4.945984 5.234807 4.956203 5.923211 5.941162 1.091642 1.763327 0.000000 2.794181 3.246326 4.426812 4.534494 5.185692 2.179989 3.084849 2.524894 5.040106 4.860808 5.599066 3.680370 3.461261 4.068088 5.015109 5.090529 5.738331 5.556927 1.092976 1.775262 1.767028 0.000000 2.0673935 1.0765480 0.7950890 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.78D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 22 MxSgA2= 22. 1 2.08550608e+00 -1.99837887e-02 -2.87433193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 7 8 1 1 6 1 1 8 1 1 6 1 1 6 1 1 1 6 1 1 1 0.000829532 -0.004709564 0.006317631 -0.001631020 0.000698637 0.000484463 0.002145552 -0.000220839 -0.001412369 -0.000625264 -0.000775421 0.000296717 -0.000180653 0.000232894 -0.000085030 -0.005356845 0.005196173 -0.005540746 0.003076135 -0.001868988 0.004976798 0.003136765 -0.004022110 0.002837508 0.000303304 0.000238345 -0.000186578 -0.000041171 -0.000033799 0.000020504 0.000019717 0.000038682 0.000013907 -0.000024708 -0.000041439 0.000033194 0.001004481 -0.001228219 -0.000254546 -0.000182878 0.000016874 -0.000159642 0.000068741 0.000108380 0.000156306 0.000096932 0.000104784 0.000122050 0.000051987 0.000059381 -0.000085892 -0.000051434 0.000015535 0.000035213 0.005471369 -0.009950537 0.013315972 -0.011596265 -0.003750568 -0.010192119 -0.006054444 0.012938214 0.002353032 0.009540168 0.006953584 -0.013046375 0.013315972 0.004460177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -403.768196791628 -403.768200703256 -0.000003911627 -403.768200915314 -0.000000212058 -403.768200922888 -0.000000007574 -403.768200926716 -0.000000003829 -403.768200926851 -0.000000000135 -403.768200926897 -0.000000000046 -403.768200926908 -0.000000000010 -403.768200927 8 4.000402061342e+02 -1.741602360686e+03 5.318527520583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=618449988. IVT= 169554 IEndB= 169554 NGot= 2952790016 MDV= 2339884701 LenX= 2339884701 LenY= 2339834976 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. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT4214S Mon Dec 9 10:31:13 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C N O H H C H H O H H C H H C H H H C H H H 0.010297 -0.195694 -0.416987 0.566514 0.451665 -0.238825 0.208467 0.205634 -0.772814 0.425402 0.431995 -0.159427 0.194162 0.195105 -0.512393 0.185005 0.206301 0.163003 -0.509911 0.183529 0.205887 0.173085 1.00000 -10.45670 -10.43541 -10.42434 -1.40883 -1.33053 -1.18992 -1.03567 -1.00784 -0.90021 -0.88895 -0.87728 -0.83888 -0.81668 -0.76325 -0.74214 -0.71385 -0.67728 -0.67190 -0.65658 -0.63770 -0.61959 -0.60760 -0.60039 -0.58744 -0.57339 -0.56772 -0.55766 -0.55160 -0.10796 -0.10251 -0.06612 -0.03812 -0.03020 -0.02000 -0.01346 -0.00381 0.00358 0.00864 0.01341 0.02263 0.03564 0.03981 0.04285 0.04687 0.05555 0.06079 0.07428 0.07589 0.08735 0.09368 0.09803 0.10707 0.11041 0.11321 0.11976 0.13595 0.14095 0.14944 0.15514 0.16131 0.17134 0.18107 0.19179 0.19493 0.20015 0.20306 0.20865 0.21595 0.22060 0.22579 0.24329 0.24981 0.25782 0.27346 0.28696 0.29625 0.31604 0.33460 0.35922 0.38929 0.43839 0.57084 0.57517 0.59124 0.60188 0.61929 0.63785 0.64534 0.65151 0.67435 0.68435 0.70357 0.76124 0.78988 0.81483 0.83887 0.84438 0.86721 0.88725 0.89925 0.90976 0.92156 0.94296 0.95775 0.96214 0.96603 0.97219 0.98691 1.00543 1.02541 1.02985 1.03905 1.04318 1.05596 1.07863 1.09833 1.10985 1.11938 1.15741 1.16931 1.19356 1.23973 1.24584 1.29131 1.31632 1.36038 1.39137 1.41161 1.43340 1.45618 1.47029 1.48183 1.50801 1.54557 1.55397 1.59649 1.64384 1.66557 1.72628 1.73899 1.77874 1.81882 1.82406 1.84689 1.87200 1.89419 1.93143 2.01018 2.01985 2.04206 2.05547 2.06605 2.08346 2.09017 2.10068 2.10809 2.13154 2.13479 2.15202 2.18784 2.20354 2.22157 2.24879 2.26629 2.26708 2.29691 2.34605 2.38100 2.38625 2.41106 2.46634 2.48202 2.49683 2.50102 2.51407 2.54123 2.60668 2.62200 2.63678 2.65030 2.66529 2.70181 2.73003 2.74313 2.77423 2.78855 2.82742 2.83185 2.85001 2.85750 2.86719 2.87752 2.93632 3.00654 3.03797 3.22064 3.23463 3.23790 3.30131 3.30326 3.34708 3.38482 3.39376 3.41116 3.45186 3.46397 3.50444 3.51132 3.64401 4.09524 4.20574 4.22737 4.37608 4.46971 4.47857 4.63397 4.67767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C N O H H C H H O H H C H H C H H H C H H H 0.017293 -0.186871 -0.418065 0.564218 0.451294 -0.243871 0.199887 0.205054 -0.774266 0.424218 0.431847 -0.164895 0.191697 0.196298 -0.517078 0.185268 0.206746 0.162770 -0.486646 0.170612 0.204375 0.180114 1.00000 2.00724588e+00 -4.78593735e-02 -3.18129835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1019 -0.1216 -0.8086 5.1670 -11.0415 -37.2638 -44.9714 3.4381 -4.3815 -2.3820 20.0508 -6.1716 -13.8792 3.4381 -4.3815 -2.3820 127.8254 2.9531 -2.7068 15.8616 28.3195 -24.4854 19.3545 -3.1127 2.1345 -9.7461 -602.1779 -571.0065 -156.7345 107.0645 -122.8004 26.1341 6.9600 -6.2666 5.1806 -192.1583 -149.5929 -123.1738 -17.3943 8.0213 -0.2497 0 -403.7682009 6.099E-9 1.733E-5 14.9072568,-4.5884118,-10.318845,2.5561445,-3.2575693,-1.7709468 C01 [X(C5H14N1O2)] 2.0299141 -0.0353926 -0.30225 -0.000057745 -0.000003650 -0.000015588 -0.000003086 0.000015066 0.000024288 0.000057260 0.000002108 -0.000026113 -0.000008186 -0.000042584 -0.000004198 -0.000001053 0.000005722 -0.000003350 0.000032564 -0.000033643 0.000030464 0.000003141 0.000003737 0.000003997 0.000005742 0.000010883 -0.000006480 -0.000004028 0.000005810 -0.000022900 0.000007116 -0.000007127 -0.000014252 0.000000534 -0.000001200 -0.000010654 0.000010099 0.000012033 0.000002830 -0.000008496 0.000002895 0.000007824 -0.000013482 -0.000003998 0.000003781 -0.000000686 -0.000014019 0.000002456 -0.000000923 0.000004154 0.000006964 -0.000007697 0.000005691 0.000003945 -0.000002048 0.000006018 0.000001706 -0.000025270 0.000049064 -0.000019050 0.000001233 -0.000004038 0.000007631 0.000004809 -0.000004067 0.000018095 0.000010202 -0.000008855 0.000008604 106.059 AuxInfo=1/0/N:1;6;12;15;19;2;3;9;4;5;7;8;10;11;13;14;16;17;18;20;21;22/rA:22nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.6132,.0662,.1957;.5248,.2904,.7366;1.5396,-.761,.238;2.3643,-.1882,-.0627;1.795,-1.249,1.0388;-1.6542,1.0734,.6176;-2.5453,.5083,.9138;-1.2999,1.6234,1.4922;3.4943,.6205,-.413;3.5729,1.5363,-.1241;4.0507,.4901,-1.1884;-.9954,-1.0566,-.7236;-1.8442,-.7247,-1.3257;-.1744,-1.2944,-1.4021;-1.396,-2.304,.0856;-2.2024,-2.0845,.7897;-1.7476,-3.0783,-.5984;-.5503,-2.7095,.6468;-1.9931,2.0426,-.5237;-2.3843,1.5269,-1.4043;-2.758,2.7433,-.1837;-1.114,2.6206,-.8199; Gaussian 09 GINC-KIMIK2090 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:1;6;12;15;19;2;3;9;4;5;7;8;10;11;13;14;16;17;18;20;21;22/rA:22nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.6132,.0662,.1956;.5248,.2904,.7366;1.5396,-.761,.238;2.3643,-.1882,-.0627;1.795,-1.249,1.0388;-1.6542,1.0734,.6176;-2.5453,.5083,.9138;-1.2999,1.6234,1.4922;3.4943,.6205,-.413;3.5729,1.5363,-.1241;4.0507,.4901,-1.1884;-.9954,-1.0566,-.7236;-1.8442,-.7247,-1.3257;-.1744,-1.2944,-1.4021;-1.396,-2.304,.0856;-2.2024,-2.0845,.7897;-1.7476,-3.0783,-.5984;-.5503,-2.7095,.6468;-1.9931,2.0426,-.5237;-2.3843,1.5269,-1.4043;-2.758,2.7433,-.1837;-1.114,2.6206,-.8199; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 14 16 1 1 12 1 1 16 1 1 12 1 1 12 1 1 1 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-29498.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 15 19 19 19 2 6 12 3 4 5 9 7 8 19 10 11 13 14 15 16 17 18 20 21 22 1.2798 1.5087 1.5006 1.544 1.0481 0.9719 1.4331 1.096 1.0923 1.5353 0.9636 0.9632 1.0923 1.0913 1.5399 1.0929 1.0914 1.093 1.0929 1.0916 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 12 16 16 17 6 6 6 20 20 21 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 6 12 12 3 4 5 5 7 8 19 8 19 19 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 20 21 22 21 22 22 112.2332 128.0616 119.6746 109.1874 103.748 104.3935 107.6988 107.0037 109.6558 111.4593 107.8784 110.2974 110.4242 121.8322 125.1645 108.837 107.9562 110.6272 110.5143 107.951 109.4868 110.2331 111.5802 109.2208 111.6592 107.9724 108.3397 107.9336 112.3409 109.1698 110.9641 107.6404 108.6103 107.9674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 3 3 4 4 9 9 22 22 -1 -2 179.8461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2987 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 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 1 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 3 3 7 8 19 7 8 19 13 14 15 13 14 15 4 5 10 11 10 11 20 21 22 20 21 22 20 21 22 16 17 18 16 17 18 16 17 18 -178.9502 3.0942 -131.6662 -14.9147 107.6714 46.4812 163.2327 -74.1812 -155.3395 -37.4243 84.9463 26.8386 144.7538 -92.8755 130.5116 -116.7881 15.4133 -139.7133 -94.1908 110.6826 59.844 179.1675 -61.9553 -58.868 60.4555 179.3327 -178.0121 -58.6887 60.1886 56.0858 175.3807 -65.3235 -62.7021 56.5927 175.8886 178.687 -62.0181 57.2777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00070 0.00096 0.00189 0.00212 0.00261 0.00283 0.00373 0.02106 0.02407 0.02670 0.03262 0.03591 0.03924 0.04277 0.04332 0.04502 0.04521 0.04580 0.04671 0.04733 0.04758 0.05725 0.07440 0.07614 0.09108 0.10414 0.10785 0.11255 0.11451 0.12268 0.12555 0.12782 0.14053 0.14568 0.16408 0.16595 0.18396 0.19460 0.19932 0.21947 0.28908 0.29705 0.31917 0.32521 0.33447 0.34240 0.34693 0.34713 0.34952 0.34990 0.35001 0.35227 0.35397 0.35430 0.35482 0.45977 0.51865 0.55112 0.55894 0.73313 Angle between quadratic step and forces= 80.96 degrees. 1 2 3 0.00217038 0.00000434 0.00000000 0.00000286 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.41846 2.85105 2.83568 2.91769 1.98067 1.83660 2.70811 2.07108 2.06405 2.90123 1.82089 1.82023 2.06414 2.06224 2.91001 2.06528 2.06240 2.06548 2.06536 2.06290 2.06543 1.95884 2.23510 2.08872 1.90568 1.81074 1.82201 1.87970 1.86757 1.91385 1.94533 1.88283 1.92505 1.92727 2.12637 2.18453 1.89956 1.88419 1.93081 1.92884 1.88410 1.91091 1.92393 1.94744 1.90626 1.94882 1.88447 1.89088 1.88380 1.96072 1.90537 1.93669 1.87868 1.89561 1.88439 3.13891 3.09445 -3.12327 0.05400 -2.29801 -0.26031 1.87922 0.81125 2.84895 -1.29471 -2.71119 -0.65318 1.48259 0.46842 2.52643 -1.62098 2.27786 -2.03834 0.26901 -2.43846 -1.64394 1.93178 1.04448 3.12706 -1.08132 -1.02744 1.05515 3.12995 -3.10690 -1.02431 1.05049 0.97888 3.06097 -1.14011 -1.09436 0.98773 3.06983 3.11868 -1.08242 0.99968 0.00005 -0.00001 -0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00006 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 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 -0.00001 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 0.00002 -0.00003 -0.00006 0.00056 -0.00046 -0.00001 0.00107 -0.00001 -0.00001 0.00014 -0.00004 -0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00019 0.00014 0.00005 0.00001 0.00037 -0.00055 -0.00004 0.00004 0.00007 0.00002 0.00008 0.00000 -0.00019 0.00110 0.00125 0.00010 -0.00002 0.00011 -0.00008 0.00003 0.00002 -0.00006 -0.00004 -0.00003 -0.00009 0.00000 0.00003 0.00015 -0.00006 -0.00009 -0.00015 0.00013 0.00005 0.00014 -0.00068 0.00011 -0.00002 -0.00004 -0.00052 -0.00038 -0.00055 -0.00050 -0.00035 -0.00053 0.00052 0.00061 0.00055 0.00051 0.00059 0.00053 -0.00358 -0.00369 0.00244 -0.00450 0.00292 -0.00401 0.00007 0.00014 0.00016 0.00001 0.00008 0.00010 0.00004 0.00010 0.00013 0.00029 0.00025 0.00035 0.00034 0.00030 0.00040 0.00033 0.00029 0.00039 0.00002 -0.00003 -0.00006 0.00056 -0.00046 -0.00001 0.00107 -0.00001 -0.00001 0.00014 -0.00004 -0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00019 0.00014 0.00005 0.00001 0.00037 -0.00055 -0.00004 0.00004 0.00007 0.00002 0.00008 0.00000 -0.00019 0.00109 0.00125 0.00009 -0.00002 0.00011 -0.00008 0.00003 0.00002 -0.00006 -0.00004 -0.00003 -0.00009 0.00000 0.00003 0.00015 -0.00006 -0.00009 -0.00015 0.00013 0.00005 0.00014 -0.00068 0.00011 -0.00002 -0.00004 -0.00052 -0.00038 -0.00055 -0.00050 -0.00035 -0.00053 0.00052 0.00061 0.00055 0.00051 0.00059 0.00053 -0.00358 -0.00369 0.00244 -0.00450 0.00293 -0.00402 0.00007 0.00014 0.00016 0.00001 0.00008 0.00010 0.00004 0.00010 0.00013 0.00029 0.00025 0.00035 0.00034 0.00030 0.00040 0.00033 0.00029 0.00039 2.41849 2.85103 2.83562 2.91825 1.98021 1.83659 2.70918 2.07107 2.06404 2.90137 1.82085 1.82019 2.06415 2.06222 2.91004 2.06528 2.06239 2.06546 2.06536 2.06289 2.06543 1.95865 2.23524 2.08876 1.90569 1.81112 1.82146 1.87965 1.86760 1.91392 1.94535 1.88291 1.92505 1.92708 2.12747 2.18578 1.89966 1.88418 1.93092 1.92876 1.88413 1.91093 1.92387 1.94741 1.90623 1.94873 1.88447 1.89091 1.88394 1.96066 1.90528 1.93653 1.87881 1.89565 1.88453 3.13823 3.09455 -3.12329 0.05396 -2.29853 -0.26069 1.87867 0.81075 2.84860 -1.29524 -2.71066 -0.65257 1.48314 0.46893 2.52702 -1.62045 2.27428 -2.04203 0.27145 -2.44296 -1.64101 1.92776 1.04454 3.12720 -1.08116 -1.02743 1.05523 3.13005 -3.10686 -1.02421 1.05062 0.97917 3.06122 -1.13976 -1.09401 0.98803 3.07024 3.11901 -1.08214 1.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.008119 0.002172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.300935e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0118894769 0.000000 1.279796 0.000000 2.306637 1.543975 0.000000 2.999438 2.061941 1.048126 0.000000 2.870546 2.018525 0.971886 1.631718 0.000000 1.508711 2.318461 3.702636 4.266443 4.179463 0.000000 2.108183 3.082964 4.330670 5.054002 4.684292 1.095969 0.000000 2.139584 2.382799 3.914303 4.373381 4.246801 1.092250 1.768942 0.000000 4.189145 3.201318 2.480553 1.433070 2.913779 5.270120 6.184662 5.255527 0.000000 4.448261 3.403566 3.089228 2.106846 3.503022 5.299741 6.290247 5.134679 0.963574 0.000000 4.883367 4.022142 3.147331 2.138099 3.615649 6.012321 6.922972 6.090964 0.963223 1.567041 0.000000 1.500578 2.501507 2.727356 3.532450 3.306009 2.601840 2.744477 3.490727 4.802737 5.286996 5.298280 0.000000 2.110797 3.300870 3.727867 4.426560 4.371486 2.654357 2.650837 3.708187 5.580533 5.991826 6.020418 1.092296 0.000000 2.143931 2.752147 2.431511 3.076081 3.136635 3.446062 3.772831 4.261181 4.254903 4.867119 4.591504 1.091293 1.766011 0.000000 2.498525 3.293018 3.319901 4.317159 3.493459 3.428747 3.148954 4.172835 5.719777 6.283483 6.252737 1.539911 2.164869 2.173616 0.000000 2.739337 3.616698 4.007356 5.017685 4.091444 3.209680 2.618269 3.880259 6.419973 6.877509 7.045823 2.191747 2.540107 3.088879 1.092898 0.000000 3.435902 4.277190 4.107993 5.054438 4.310165 4.327118 3.973264 5.165044 6.418200 7.058933 6.833957 2.160782 2.465281 2.510629 1.091376 1.766805 0.000000 2.812814 3.187957 2.886396 3.918503 2.790553 3.940763 3.795504 4.477840 5.345130 5.968427 5.897006 2.192813 3.082927 2.518265 1.093007 1.772235 1.766458 0.000000 2.515554 3.316424 4.573923 4.916900 5.256058 1.535262 2.173831 2.172648 5.669753 5.603280 6.275338 3.261940 2.885018 3.900623 4.429535 4.336098 5.127344 5.102408 0.000000 2.798330 3.817816 4.830042 5.224064 5.580458 2.197085 2.537145 3.094431 6.030128 6.093295 6.521626 3.011093 2.316793 3.583782 4.227558 4.229516 4.718324 5.051531 1.092941 0.000000 3.451285 4.200096 5.561285 5.903076 6.177648 2.156241 2.499036 2.487774 6.606813 6.445223 7.241888 4.223447 3.763824 4.945984 5.234807 4.956203 5.923211 5.941162 1.091642 1.763327 0.000000 2.794181 3.246326 4.426812 4.534494 5.185692 2.179989 3.084849 2.524894 5.040106 4.860808 5.599066 3.680370 3.461261 4.068088 5.015109 5.090529 5.738331 5.556927 1.092976 1.775262 1.767028 0.000000 2.0673935 1.0765480 0.7950890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.78D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -403.768200926905 -403.768200927 1 4.000402061795e+02 -1.741602361004e+03 5.318527523307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=618449988. IVT= 169554 IEndB= 169554 NGot= 2952790016 MDV= 2339884701 LenX= 2339884701 LenY= 2339834976 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. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. MDV= 2952789570 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=618287518. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.04D-15 1.45D-09 XBig12= 3.40D+01 2.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.04D-15 1.45D-09 XBig12= 2.70D+00 2.30D-01. 66 vectors produced by pass 2 Test12= 9.04D-15 1.45D-09 XBig12= 4.82D-02 3.76D-02. 66 vectors produced by pass 3 Test12= 9.04D-15 1.45D-09 XBig12= 3.49D-04 2.46D-03. 66 vectors produced by pass 4 Test12= 9.04D-15 1.45D-09 XBig12= 1.85D-06 1.82D-04. 66 vectors produced by pass 5 Test12= 9.04D-15 1.45D-09 XBig12= 9.14D-09 1.08D-05. 49 vectors produced by pass 6 Test12= 9.04D-15 1.45D-09 XBig12= 4.20D-11 6.10D-07. 4 vectors produced by pass 7 Test12= 9.04D-15 1.45D-09 XBig12= 2.01D-13 4.82D-08. 3 vectors produced by pass 8 Test12= 9.04D-15 1.45D-09 XBig12= 4.02D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 452 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.262 -3.229 78.542 1.984 0.763 63.913 90.338 -2.662 77.472 2.567 2.462 71.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1696.200S Mon Dec 9 10:34:47 2024 -10.45670 -10.43541 -10.42434 -1.40883 -1.33053 -1.18992 -1.03567 -1.00784 -0.90021 -0.88895 -0.87728 -0.83888 -0.81668 -0.76325 -0.74214 -0.71385 -0.67728 -0.67190 -0.65658 -0.63770 -0.61959 -0.60760 -0.60039 -0.58744 -0.57339 -0.56772 -0.55766 -0.55160 -0.10796 -0.10251 -0.06612 -0.03812 -0.03020 -0.02000 -0.01346 -0.00381 0.00358 0.00864 0.01341 0.02263 0.03564 0.03981 0.04285 0.04687 0.05555 0.06079 0.07428 0.07589 0.08735 0.09368 0.09803 0.10707 0.11041 0.11321 0.11976 0.13595 0.14095 0.14944 0.15514 0.16131 0.17134 0.18107 0.19179 0.19493 0.20015 0.20306 0.20865 0.21595 0.22060 0.22579 0.24329 0.24981 0.25782 0.27346 0.28696 0.29625 0.31604 0.33460 0.35922 0.38929 0.43839 0.57084 0.57517 0.59124 0.60188 0.61929 0.63785 0.64534 0.65151 0.67435 0.68435 0.70357 0.76124 0.78988 0.81483 0.83887 0.84438 0.86721 0.88725 0.89925 0.90976 0.92156 0.94296 0.95775 0.96214 0.96603 0.97219 0.98691 1.00543 1.02541 1.02985 1.03905 1.04318 1.05596 1.07863 1.09833 1.10985 1.11938 1.15741 1.16931 1.19356 1.23973 1.24584 1.29131 1.31632 1.36038 1.39137 1.41161 1.43340 1.45618 1.47029 1.48183 1.50801 1.54557 1.55397 1.59649 1.64384 1.66557 1.72628 1.73899 1.77874 1.81882 1.82406 1.84689 1.87200 1.89419 1.93143 2.01018 2.01985 2.04206 2.05547 2.06605 2.08346 2.09017 2.10068 2.10809 2.13154 2.13479 2.15202 2.18784 2.20354 2.22157 2.24879 2.26629 2.26708 2.29691 2.34605 2.38100 2.38625 2.41106 2.46634 2.48202 2.49683 2.50102 2.51407 2.54123 2.60668 2.62200 2.63678 2.65030 2.66529 2.70181 2.73003 2.74313 2.77423 2.78855 2.82742 2.83185 2.85001 2.85750 2.86719 2.87752 2.93632 3.00654 3.03797 3.22064 3.23463 3.23790 3.30131 3.30326 3.34708 3.38482 3.39376 3.41116 3.45186 3.46397 3.50444 3.51132 3.64401 4.09524 4.20574 4.22737 4.37608 4.46971 4.47857 4.63397 4.67767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C N O H H C H H O H H C H H C H H H C H H H 0.017292 -0.186870 -0.418065 0.564218 0.451294 -0.243872 0.199887 0.205054 -0.774266 0.424218 0.431847 -0.164895 0.191697 0.196298 -0.517078 0.185268 0.206746 0.162770 -0.486646 0.170612 0.204375 0.180114 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 19 C N O C O C C C 0.017292 -0.186870 0.597447 0.161070 0.081799 0.223100 0.037706 0.068455 1.00000 2.00724662e+00 -4.78590849e-02 -3.18129332e-01 9.02619179e+01 -3.22880736e+00 7.85417087e+01 1.98404741e+00 7.63245641e-01 6.39128693e+01 -19.1452 -9.6211 -0.0008 0.0006 0.0007 8.9173 21.9242 51.8618 67.2101 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4565 51.7613 66.6897 85.5528 127.2496 174.7046 203.4410 219.9124 224.4896 247.5074 280.1340 347.3591 369.3937 423.4663 452.4550 522.6605 584.1999 687.1759 727.5314 775.8969 807.9163 831.0962 966.7615 1007.9460 1050.0863 1064.0908 1090.1457 1111.2036 1131.0519 1241.3328 1277.7691 1309.8707 1350.3244 1356.1790 1426.2762 1431.7739 1439.9680 1491.0039 1500.9955 1510.9621 1512.4757 1515.1834 1519.1608 1630.5989 1673.5133 1713.0997 2413.5287 3080.1760 3082.6830 3085.2131 3117.6849 3151.2290 3161.3507 3170.1697 3177.6384 3180.5443 3182.9159 3796.9373 3871.3004 3983.0065 4.2049 3.2835 2.4116 2.5343 1.0459 2.1650 1.0875 1.3637 1.3959 2.2377 3.4984 2.8071 2.3913 2.2612 1.2915 2.3337 1.6074 5.3211 3.7894 1.8590 1.3164 1.4276 1.9065 2.4554 1.3910 1.7868 1.3467 1.6974 1.5837 2.0550 1.1977 1.3190 1.3814 1.6227 1.0779 1.1987 1.2075 1.0719 1.0467 1.0756 1.0435 1.0535 1.0867 1.1066 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