Gaussian 09 GINC-KIMIK2120 CBGUSER 000119417 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.12519999999999 0 1 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.2,6.1/rA:16SN1CCCC2CHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2040.inp" -scrdir="/scratch/" chk=000119417.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 3 7 6 4 5 6 8 9 10 11 12 13 14 15 16 1.8366 1.8044 1.1605 1.5318 1.5319 1.4756 1.0965 1.0951 1.0981 1.0965 1.0971 1.0972 1.0924 1.0918 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 1 1 1 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 4 5 6 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 97.6847 108.4878 108.4739 109.7416 110.2988 109.9158 109.8918 112.1114 113.4121 110.1427 108.7017 106.6878 105.3593 111.7561 111.8656 110.945 108.1052 107.2059 106.7083 111.5556 113.1631 107.7418 110.4177 106.6824 106.922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 2 2 6 6 3 3 15 15 -1 -2 180.1904 estimate D2E/DX2|estimate D2E/DX2 179.8984 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 7 7 7 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 5 6 14 15 16 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 -60.1027 -179.9292 60.0029 71.8372 -53.4022 -171.3899 -52.9057 70.6717 -171.5369 65.7742 -170.6484 -52.857 -172.9027 -49.3254 68.4661 60.5791 -60.7991 -179.8315 -58.1092 -179.4874 61.4801 -179.4466 59.1752 -59.8573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10043 LenC2= 2041 LenP2D= 7275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.62D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00314 0.00344 0.00871 0.04844 0.05520 0.05568 0.05715 0.05761 0.06306 0.07327 0.08368 0.09606 0.10325 0.10832 0.13053 0.15193 0.15805 0.16001 0.16015 0.16030 0.16065 0.16094 0.16449 0.18586 0.19462 0.21570 0.23780 0.28690 0.29893 0.32063 0.33633 0.33951 0.34066 0.34085 0.34184 0.34250 0.34391 0.34583 0.34935 0.35733 1.14120 RFO step: Lambda=-3.96827442D-08. 1 2 0.00041243 0.00000010 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.66095 3.55752 2.25803 2.92383 2.92812 2.78688 2.08472 2.08409 2.09002 2.08641 2.08320 2.08695 2.07995 2.08127 2.08136 1.76657 1.93110 1.83433 1.88122 1.95132 1.93037 1.93214 1.90529 1.95068 1.92365 1.89684 1.90111 1.88546 1.91108 1.94212 1.91755 1.89912 1.89531 1.89794 1.94108 1.91945 1.84252 1.93731 1.91148 1.90952 3.12400 3.12838 -1.16041 3.01361 0.95227 1.17743 -0.97588 -3.03404 -1.02650 1.07240 -3.11388 1.01165 3.11055 -1.07573 -3.10978 -1.01088 1.08603 1.05138 -1.04875 3.13151 -1.04443 3.13862 1.03569 3.07799 0.97786 -1.12507 0.00005 -0.00008 0.00009 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00013 -0.00007 0.00005 -0.00010 0.00000 0.00001 0.00004 0.00002 0.00003 0.00003 0.00000 0.00005 0.00003 0.00002 0.00006 0.00005 -0.00005 -0.00002 -0.00004 0.00004 0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00008 0.00006 0.00000 -0.00008 -0.00004 -0.00002 0.00006 0.00004 0.00003 -0.00004 -0.00004 -0.00005 -0.00016 -0.00011 -0.00054 -0.00054 -0.00055 -0.00033 -0.00035 -0.00032 -0.00002 0.00002 -0.00002 -0.00006 -0.00001 -0.00005 0.00003 0.00008 0.00004 -0.00032 -0.00031 -0.00032 -0.00027 -0.00026 -0.00027 -0.00036 -0.00035 -0.00036 0.00021 -0.00029 0.00003 0.00001 -0.00013 -0.00001 -0.00006 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 -0.00014 0.00011 0.00010 -0.00001 0.00008 -0.00001 0.00004 -0.00008 -0.00004 0.00001 -0.00007 -0.00007 0.00005 0.00002 0.00000 0.00008 0.00010 0.00010 0.00005 -0.00015 -0.00007 -0.00002 -0.00002 -0.00002 0.00006 -0.00003 0.00008 0.00007 0.00013 0.00007 -0.00013 -0.00018 -0.00015 -0.00014 -0.00019 -0.00016 0.00000 -0.00005 -0.00002 0.00012 0.00019 0.00011 0.00012 0.00019 0.00010 -0.00008 -0.00001 -0.00010 0.00035 -0.00036 0.00008 -0.00009 -0.00012 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00007 -0.00007 -0.00018 0.00015 0.00014 0.00002 0.00009 -0.00001 0.00002 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00005 -0.00006 -0.00004 0.00006 0.00017 0.00014 0.00008 -0.00019 -0.00011 -0.00007 -0.00018 -0.00013 -0.00048 -0.00057 -0.00047 -0.00026 -0.00022 -0.00025 -0.00015 -0.00016 -0.00017 -0.00020 -0.00020 -0.00021 0.00003 0.00003 0.00002 -0.00020 -0.00012 -0.00022 -0.00015 -0.00007 -0.00017 -0.00044 -0.00037 -0.00046 3.66130 3.55716 2.25811 2.92373 2.92799 2.78688 2.08470 2.08407 2.09001 2.08642 2.08317 2.08698 2.07997 2.08129 2.08139 1.76659 1.93103 1.83426 1.88103 1.95147 1.93050 1.93216 1.90538 1.95066 1.92367 1.89680 1.90107 1.88545 1.91109 1.94211 1.91760 1.89907 1.89526 1.89800 1.94124 1.91958 1.84260 1.93711 1.91137 1.90945 3.12382 3.12825 -1.16088 3.01304 0.95180 1.17717 -0.97610 -3.03429 -1.02665 1.07224 -3.11405 1.01145 3.11035 -1.07594 -3.10975 -1.01085 1.08604 1.05119 -1.04887 3.13129 -1.04458 3.13855 1.03552 3.07755 0.97750 -1.12553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000018 0.001442 0.000412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.455672e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 3 7 6 4 5 6 8 9 10 11 12 13 14 15 16 1.9373 1.8826 1.1949 1.5472 1.5495 1.4748 1.1032 1.1029 1.106 1.1041 1.1024 1.1044 1.1007 1.1014 1.1014 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 3 1 1 1 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 1 1 1 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 4 5 6 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 101.217 110.6441 105.0993 107.7857 111.8026 110.6018 110.7036 109.1652 111.7656 110.217 108.6811 108.9258 108.029 109.497 111.2753 109.8675 108.8117 108.5932 108.7442 111.2155 109.9762 105.5686 110.9994 109.5197 109.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 2 6 3 15 -1 178.9919 -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 7 7 7 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 5 6 14 15 16 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 -66.4864 172.6672 54.561 67.4619 -55.9137 -173.8378 -58.814 61.444 -178.412 57.9632 178.2212 -61.6348 -178.1772 -57.9193 62.2248 60.2399 -60.0887 179.4221 -59.8416 179.8298 59.3406 176.3561 56.0275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.2,6.1/rA:16SN1CCCC2CHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 3.688842 0.000000 1.836562 2.636109 0.000000 2.739273 3.470199 1.531816 0.000000 2.739102 3.469285 1.531901 2.514224 0.000000 2.716816 1.160526 1.475589 2.462465 2.462174 0.000000 1.804412 3.708064 2.741376 3.048022 4.132250 3.046382 0.000000 2.883867 4.499750 2.193876 1.096459 2.833526 3.426695 3.369625 0.000000 3.063332 3.480478 2.208779 1.095079 3.487885 2.686273 2.687269 1.780846 0.000000 3.722977 3.633270 2.170427 1.098095 2.701631 2.785356 4.071791 1.760545 1.744140 0.000000 2.946250 4.501195 2.189564 2.766737 1.096486 3.426930 4.475265 2.643274 3.819802 3.011903 0.000000 2.950117 3.555383 2.191403 3.483767 1.097115 2.735003 4.479286 3.835037 4.358613 3.731101 1.775843 0.000000 3.732885 3.547531 2.179947 2.781696 1.097177 2.726472 4.919900 3.224724 3.751399 2.514389 1.765732 1.760568 0.000000 2.428474 4.245760 3.033323 2.766713 4.447941 3.523932 1.092354 2.924746 2.184603 3.778010 4.656233 5.014554 5.137222 0.000000 2.449041 2.975030 2.879151 3.292729 4.336133 2.622971 1.091807 3.908033 2.798712 4.153675 4.909655 4.612738 4.980034 1.793715 0.000000 2.378682 4.563728 3.719379 4.093770 4.998991 4.002348 1.094701 4.278519 3.726621 5.142281 5.262286 5.213736 5.871513 1.754468 1.756755 0.000000 2.5374419 1.9550896 1.5665124 -9.91052 -9.90856 -7.69264 -5.71608 -5.71118 -5.70071 -0.85723 -0.79396 -0.71115 -0.64978 -0.60829 -0.57254 -0.45870 -0.43472 -0.41727 -0.39743 -0.37495 -0.36665 -0.35829 -0.33722 -0.33175 -0.31947 -0.30144 -0.30049 -0.28218 -0.20320 -0.03233 -0.00711 0.01928 0.05287 0.06627 0.09765 0.10915 0.11901 0.12520 0.15023 0.15135 0.16602 0.17176 0.17609 0.19174 0.20542 0.23568 0.24483 0.25588 0.27055 0.28285 0.29809 0.31657 0.34264 0.35660 0.37895 0.38989 0.40556 0.46385 0.47270 0.49343 0.52726 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0.04144 0.02366 0.01122 0.01872 0.07827 -0.08668 -0.14110 0.04967 -0.00558 -0.00128 0.01086 0.01604 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74104 1.22736 0.97740 1.00866 1.07355 0.86673 1.79334 1.80061 1.80268 0.21230 0.21042 0.21051 0.62860 0.73069 0.75237 0.42234 0.59735 0.67182 1.16036 0.82965 0.94857 0.72869 0.90757 1.00418 0.83122 0.18622 0.17209 0.21165 1.17435 0.81404 0.71245 0.67139 0.84001 0.85912 0.89805 0.07162 0.08173 0.05197 1.17423 0.81430 0.72507 0.68485 0.93715 0.93491 0.84806 0.23572 0.21861 0.09623 1.17422 0.81429 0.72500 0.70318 0.91638 0.87659 0.92933 0.18107 0.14648 0.21394 1.17462 0.81368 0.78138 0.29632 0.83913 0.90537 0.78840 0.16801 0.14614 0.21733 1.17415 0.81435 0.72042 0.83035 0.94772 0.88393 0.91949 0.24287 0.17527 0.19748 0.50945 0.24251 0.51404 0.23964 0.51180 0.25728 0.51009 0.25011 0.51026 0.23995 0.51047 0.25729 0.51288 0.22013 0.50864 0.20072 0.50786 0.22821 1.7739 2.3513 -1.5625 3.3342 -52.3984 -52.3757 -50.6030 -8.7432 -1.8115 0.2088 -0.6060 -0.5833 1.1894 -8.7432 -1.8115 0.2088 -24.6618 -0.5670 -15.3685 -2.4284 -1.1138 -5.3692 -14.7458 -2.4727 -4.0259 -2.0530 -570.0413 -434.2739 -261.1236 -24.5134 -11.6663 -5.4449 -3.5030 -24.1744 -2.3718 -180.1162 -137.3562 -114.0592 -6.7024 -5.3071 3.1875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.2,6.1/rA:16SN1CCCC2CHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 3.741894 0.000000 1.937292 2.669492 0.000000 2.874117 3.518688 1.547223 0.000000 2.778116 3.539464 1.549493 2.564307 0.000000 2.770092 1.194896 1.474756 2.484871 2.488287 0.000000 1.882559 3.745948 2.952290 3.389631 4.296078 3.155802 0.000000 3.022676 4.539104 2.175229 1.103185 2.782043 3.429823 3.785312 0.000000 3.086382 3.585817 2.208089 1.102855 3.531818 2.752980 2.942786 1.792399 0.000000 3.866543 3.620819 2.190849 1.105989 2.828919 2.764397 4.370159 1.797693 1.787322 0.000000 2.918607 4.557442 2.182173 2.803188 1.104080 3.435475 4.602569 2.566453 3.809425 3.183273 0.000000 2.942831 3.592070 2.203581 3.527268 1.102384 2.734914 4.538323 3.797470 4.384143 3.836117 1.794209 0.000000 3.790068 3.661647 2.187156 2.805004 1.104369 2.780330 5.123499 3.122925 3.827660 2.618457 1.793368 1.793687 0.000000 2.501028 4.190182 3.198846 3.100592 4.633826 3.550442 1.100661 3.414385 2.390607 4.069479 4.840491 5.101775 5.355053 0.000000 2.484688 2.994910 3.069935 3.657412 4.457267 2.733945 1.101360 4.314609 3.179218 4.463679 5.000301 4.599322 5.163006 1.814737 0.000000 2.422835 4.650587 3.908198 4.409498 5.109211 4.135514 1.101408 4.664000 3.973035 5.428939 5.314452 5.219505 6.026385 1.798519 1.797846 0.000000 2.4019263 1.8653215 1.4721027 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10043 LenC2= 2034 LenP2D= 7209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.92D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -648.107651885837 -648.134468162334 -0.026816276498 -648.219622327635 -0.085154165300 -647.883601045576 0.336021282058 -648.248166464030 -0.364565418453 -648.283200157023 -0.035033692993 -648.283257808301 -0.000057651278 -648.283278624259 -0.000020815958 -648.283282396738 -0.000003772479 -648.283307872689 -0.000025475951 -648.283307996324 -0.000000123636 -648.283307876479 0.000000119845 -648.283308014899 -0.000000138420 -648.283308015497 -0.000000000598 -648.283308015521 -0.000000000024 -648.283308015539 -0.000000000018 -648.283308015527 0.000000000011 -648.283308016 17 6.463294275818e+02 -2.255414797078e+03 5.966179328933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11812554. IVT= 47574 IEndB= 47574 NGot= 2818572288 MDV= 2807683219 LenX= 2807683219 LenY= 2807673562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.97919862e-01 9.25091285e-01 -6.14740769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012347968 0.010035949 0.031100360 -0.041715410 -0.061834335 0.002565954 -0.015033964 0.005556400 -0.013425101 -0.008961793 0.002621238 -0.015863319 -0.006731093 0.004912242 0.007464571 0.038399725 0.060245906 -0.002047333 0.019602553 -0.017359250 -0.009525307 0.004117800 0.002590200 0.004282311 0.003626671 -0.004277677 -0.000118424 -0.006156071 0.001577391 -0.001860784 0.005655893 0.002219200 -0.001151411 0.000906375 -0.001702215 0.004695570 -0.003592538 -0.000857324 -0.004159772 0.000308410 0.000667524 -0.006106092 -0.006856936 -0.003151233 0.000054980 0.004082411 -0.001244015 0.004093797 0.061834335 0.017028430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.293850044396 -648.293959223243 -0.000109178848 -648.293957689396 0.000001533848 -648.293960005197 -0.000002315802 -648.293960961479 -0.000000956282 -648.293952497976 0.000008463503 -648.293952580654 -0.000000082677 -648.293952578867 0.000000001786 -648.293952581461 -0.000000002594 -648.293952582322 -0.000000000861 -648.293952582373 -0.000000000051 -648.293952582369 0.000000000004 -648.293952582366 0.000000000003 -648.293952582 13 6.458135468638e+02 -2.236540586861e+03 5.875466207578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11811245. IVT= 47574 IEndB= 47574 NGot= 2818572288 MDV= 2807683219 LenX= 2807683219 LenY= 2807673562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.091377 -14.019298 -9.991815 -9.952724 -9.925291 -9.914425 -9.914215 -7.691803 -5.715524 -5.710896 -5.700163 -0.843411 -0.775429 -0.698479 -0.647507 -0.602043 -0.570869 -0.452522 -0.427399 -0.408490 -0.390065 -0.379454 -0.367596 -0.360385 -0.338278 -0.327967 -0.314901 -0.301837 -0.293297 -0.275607 -0.203647 -0.050878 -0.017959 0.002313 0.031688 0.060864 0.093687 0.111494 0.116161 0.123745 0.143713 0.148475 0.156241 0.167182 0.172609 0.186484 0.197040 0.231732 0.238072 0.250811 0.261212 0.279138 0.293719 0.302681 0.327822 0.354224 0.376060 0.381871 0.387456 0.453973 0.463699 0.486696 0.527348 0.565627 0.573649 0.604454 0.648857 0.662870 0.686583 0.809624 0.852972 0.873758 0.914734 0.928550 1.003501 1.045073 1.050830 1.065397 1.079096 1.098967 1.119923 1.155925 1.200323 1.241397 1.334310 5.136969 5.148946 5.228279 7.371198 22.421307 22.537577 22.573385 22.606107 22.627049 31.485975 191.604304 121.096340 22.047816 15.961079 15.948782 15.956589 15.956516 15.956665 18.393449 17.453375 17.460478 17.474588 2.164423 1.596696 1.696305 1.363440 1.536962 1.830983 1.341678 1.092205 1.084792 0.973257 1.034713 1.046805 1.236539 1.164463 1.388656 1.741721 1.795968 1.501449 1.733830 1.876212 2.002788 1.789953 1.953058 1.948023 1.233734 1.177395 1.136965 1.187132 1.268673 1.036938 1.095259 0.993342 1.167271 1.183533 1.132486 1.336649 1.194132 1.455347 1.420281 1.561885 1.431565 1.430020 1.303709 1.421260 1.936122 1.778654 2.426185 1.808400 1.654202 2.241273 1.467087 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-0.00549 1.67349 -1.29568 -1.15598 0.58455 -0.80355 0.51226 -0.12997 0.16543 0.00556 0.00502 -0.01004 0.04479 -0.06710 -0.16096 -0.01565 0.00064 -0.01038 0.01372 0.00921 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74108 1.22730 0.97828 1.00836 1.07816 0.87363 1.79298 1.79848 1.80262 0.21272 0.21110 0.21087 0.61803 0.69785 0.74607 0.47840 0.59824 0.73121 1.16044 0.82961 0.95383 0.75212 0.88710 0.99426 0.82591 0.20258 0.18060 0.22509 1.17447 0.81404 0.71450 0.67567 0.80459 0.84882 0.88619 0.10867 0.06870 0.05483 1.17427 0.81431 0.72624 0.69311 0.93270 0.92913 0.83968 0.22080 0.21193 0.09446 1.17425 0.81431 0.72547 0.70702 0.91383 0.87238 0.91859 0.18022 0.14707 0.20167 1.17468 0.81373 0.78614 0.31627 0.82100 0.90265 0.77548 0.16844 0.12961 0.22353 1.17426 0.81438 0.72221 0.82591 0.93424 0.84325 0.91899 0.23050 0.17583 0.21055 0.50727 0.25307 0.51023 0.25386 0.50735 0.26623 0.50736 0.25709 0.50744 0.24160 0.50742 0.26426 0.50868 0.23441 0.50488 0.20739 0.50479 0.23620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N C C C C C H H H H H H H H H 0.194624 -0.011534 -0.150471 -0.636630 -0.654813 -0.111518 -0.850125 0.239665 0.235908 0.226416 0.235552 0.250962 0.228318 0.256914 0.287727 0.259006 0.00000 6.50635900e-01 9.17803088e-01 -5.63005038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6538 2.3328 -1.4310 3.1976 -52.2577 -52.4454 -50.4133 -9.1250 -1.4719 -0.1720 -0.5522 -0.7399 1.2922 -9.1250 -1.4719 -0.1720 -26.5243 -0.9668 -10.7213 -2.5244 -3.0604 -2.8694 -14.8986 -2.9971 -1.7521 -1.3998 -590.0247 -468.1700 -269.6574 -18.3867 -17.5151 4.6810 -2.4376 -32.3300 0.9461 -188.9508 -141.2713 -121.3990 -6.4975 -7.7881 5.1877 0 -648.2939526 2.634E-9 3.556E-5 -0.4105641,-0.5501331,0.9606971,-6.7842467,-1.0943249,-0.1279033 C01 [X(C5H9N1S1)] 0.6506359 0.9178031 -0.563005 @ 0.000078485 -0.000077791 -0.000021837 -0.000042229 -0.000077635 0.000016041 -0.000067960 0.000046264 -0.000058272 -0.000001793 -0.000004267 0.000019198 0.000014331 -0.000030199 0.000014540 0.000048028 0.000075414 0.000032398 -0.000037217 0.000102090 0.000047482 -0.000012150 -0.000006939 -0.000014320 -0.000018727 0.000005557 0.000004181 -0.000007154 -0.000000027 0.000014476 0.000011231 0.000001746 0.000002966 0.000027299 0.000005100 0.000000531 0.000003688 0.000008677 0.000013534 -0.000008771 -0.000022792 -0.000022480 0.000003564 -0.000013463 -0.000021391 0.000009376 -0.000011736 -0.000027046 106.12519999999999 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.2,6.1/rA:16SN1CCCC2CHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000119417 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H9NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.12519999999999 0 1 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.2,6.1/rA:16SN1CCCC2CHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20330.inp" -scrdir="/scratch/" chk=000119417-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000119417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000052 0.049973 0.014911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.713944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 354.8864794447 96 216 96 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.2,6.1/rA:16SN1CCCC2CHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 3.741893 0.000000 1.937291 2.669492 0.000000 2.874117 3.518688 1.547223 0.000000 2.778116 3.539465 1.549493 2.564307 0.000000 2.770092 1.194896 1.474756 2.484871 2.488287 0.000000 1.882558 3.745948 2.952289 3.389632 4.296078 3.155803 0.000000 3.022676 4.539104 2.175229 1.103185 2.782043 3.429823 3.785312 0.000000 3.086382 3.585817 2.208090 1.102856 3.531819 2.752980 2.942786 1.792399 0.000000 3.866543 3.620819 2.190849 1.105989 2.828919 2.764397 4.370159 1.797693 1.787323 0.000000 2.918607 4.557441 2.182173 2.803188 1.104079 3.435475 4.602569 2.566452 3.809425 3.183273 0.000000 2.942832 3.592070 2.203581 3.527268 1.102383 2.734914 4.538323 3.797470 4.384144 3.836117 1.794209 0.000000 3.790067 3.661647 2.187156 2.805004 1.104368 2.780329 5.123498 3.122925 3.827660 2.618457 1.793368 1.793686 0.000000 2.501028 4.190182 3.198845 3.100592 4.633826 3.550442 1.100662 3.414385 2.390606 4.069479 4.840491 5.101775 5.355052 0.000000 2.484688 2.994910 3.069934 3.657412 4.457268 2.733946 1.101360 4.314609 3.179218 4.463680 5.000301 4.599323 5.163006 1.814737 0.000000 2.422835 4.650587 3.908198 4.409499 5.109211 4.135515 1.101408 4.664000 3.973035 5.428940 5.314452 5.219505 6.026385 1.798519 1.797847 0.000000 C5H9NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.2,6.1/rA:16SN1CCCC2CHHHHHHHHH/rB:;s1;s3;s3;s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 2.4019265 1.8653216 1.4721029 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10043 LenC2= 2034 LenP2D= 7209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.92D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -648.123984828834 -648.135124195245 -0.011139366411 -648.211881852373 -0.076757657128 -647.958702397087 0.253179455286 -648.272494068371 -0.313791671284 -648.293666544059 -0.021172475688 -648.293879429319 -0.000212885260 -648.293902030960 -0.000022601641 -648.293907940773 -0.000005909813 -648.293937146416 -0.000029205643 -648.293937203918 -0.000000057502 -648.293937063355 0.000000140563 -648.293937238157 -0.000000174802 -648.293937241482 -0.000000003325 -648.293937241528 -0.000000000046 -648.293937241538 -0.000000000010 -648.293937241538 0.000000000000 -648.293937242 17 6.458135831479e+02 -2.236540677461e+03 5.875466776272e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11811405. IVT= 47734 IEndB= 47734 NGot= 2818572288 MDV= 2807683059 LenX= 2807683059 LenY= 2807673402 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818572028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11804376. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.95D-15 1.96D-09 XBig12= 1.13D+02 5.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.95D-15 1.96D-09 XBig12= 7.42D+01 1.99D+00. 48 vectors produced by pass 2 Test12= 3.95D-15 1.96D-09 XBig12= 1.16D-01 5.22D-02. 48 vectors produced by pass 3 Test12= 3.95D-15 1.96D-09 XBig12= 2.62D-05 6.57D-04. 23 vectors produced by pass 4 Test12= 3.95D-15 1.96D-09 XBig12= 1.81D-09 6.84D-06. 3 vectors produced by pass 5 Test12= 3.95D-15 1.96D-09 XBig12= 9.17D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 218 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.914 -0.010 77.763 -0.327 1.387 60.463 137.999 -10.090 154.474 -4.207 4.330 95.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT203.800S 2017-08-25T16:24:56.000+02:00 -88.09137 -14.01930 -9.99181 -9.95273 -9.92530 -9.91442 -9.91422 -7.69180 -5.71552 -5.71089 -5.70016 -0.84341 -0.77543 -0.69848 -0.64751 -0.60204 -0.57087 -0.45252 -0.42740 -0.40849 -0.39007 -0.37946 -0.36760 -0.36038 -0.33828 -0.32797 -0.31490 -0.30184 -0.29330 -0.27561 -0.20364 -0.05088 -0.01796 0.00232 0.03168 0.06086 0.09368 0.11149 0.11616 0.12374 0.14371 0.14847 0.15624 0.16718 0.17261 0.18648 0.19704 0.23172 0.23808 0.25081 0.26121 0.27914 0.29372 0.30268 0.32782 0.35418 0.37604 0.38187 0.38746 0.45398 0.46369 0.48671 0.52735 0.56564 0.57364 0.60449 0.64885 0.66285 0.68657 0.80963 0.85298 0.87377 0.91472 0.92855 1.00350 1.04508 1.05083 1.06540 1.07910 1.09897 1.11992 1.15594 1.20033 1.24139 1.33429 5.13699 5.14892 5.22830 7.37120 22.42131 22.53757 22.57339 22.60611 22.62705 31.48597 191.60431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N C C C C C H H H H H H H H H 0.194627 -0.011519 -0.150269 -0.636748 -0.654779 -0.111606 -0.850194 0.239671 0.235925 0.226434 0.235531 0.250948 0.228305 0.256923 0.287735 0.259017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S N C C C C C 0.194627 -0.011519 -0.150269 0.065283 0.060004 -0.111606 -0.046520 0.00000 1.82189517e-01 -1.01690143e+00 7.18103613e-01 8.39143621e+01 -1.01621665e-02 7.77625664e+01 -3.26613282e-01 1.38685631e+00 6.04628957e+01 -24.0948 -12.4059 -0.0009 0.0022 0.0031 3.5355 62.7145 139.6610 163.4993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.4992 139.6499 163.4198 175.9429 207.3535 215.1920 254.9667 306.2046 317.5373 357.6462 466.1081 564.1408 580.5027 660.3656 760.2902 931.6819 945.5486 972.5980 982.6331 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