Gaussian 09 GINC-KIMIK2025 CBGUSER 000140164 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 52.0315 0 1 AuxInfo=1/0/N:3,4,2,1/rA:12OCCCHHHHHHHH/rB:s1;s2;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21150.inp" -scrdir="/scratch/" chk=000140164.chk nprocshared=4 mem=7GB #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 000140164 1 2 3 4 5 6 7 8 9 10 11 12 16 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 2 3 3 3 4 4 4 2 4 3 5 6 7 8 9 10 11 12 1.4212 1.4212 1.5138 1.0957 1.0957 1.0936 1.095 1.095 1.0944 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 5 2 2 2 7 7 8 1 1 1 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 3 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 111.5439 109.013 109.747 109.7429 109.6919 109.6967 108.9381 110.9472 110.6224 110.6286 108.8193 108.8177 106.8912 110.5177 108.3597 110.521 108.6044 110.167 108.6073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 2 2 2 1 1 1 5 5 5 6 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 5 6 10 11 12 7 8 9 7 8 9 7 8 9 180.0 -59.843 59.8396 -61.1112 180.0 61.1058 180.0 -59.1281 59.126 59.809 -179.3191 -61.065 -59.8112 61.0607 179.3148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55 100 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 12 12 12 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= 820 NPrTT= 4024 LenC2= 817 LenP2D= 3249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 7.11D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.01411 0.01412 0.05291 0.05446 0.05762 0.05840 0.10317 0.10560 0.11083 0.13619 0.14886 0.16000 0.16000 0.16050 0.16263 0.16854 0.20921 0.23053 0.30702 0.34160 0.34181 0.34242 0.34310 0.34325 0.34425 0.34600 0.34756 0.38454 0.43152 RFO step: Lambda=-2.34858073D-06. 1 2 0.00075583 0.00000099 0.00000149 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.77256 2.75665 2.88916 2.10675 2.10675 2.08970 2.08561 2.08561 2.10259 2.08218 2.10260 1.96121 1.87565 1.91853 1.91853 1.93616 1.93616 1.87918 1.92826 1.92637 1.92637 1.89569 1.89569 1.89056 1.94950 1.85685 1.94950 1.90776 1.89183 1.90775 3.14159 -1.03276 1.03275 -1.06107 3.14159 1.06107 3.14159 -1.04467 1.04465 1.04389 3.14082 -1.05304 -1.04390 1.05303 -3.14083 0.00047 0.00038 -0.00020 -0.00035 -0.00035 -0.00025 -0.00005 -0.00005 -0.00029 -0.00020 -0.00029 -0.00018 0.00006 -0.00004 -0.00004 -0.00006 -0.00006 0.00013 0.00011 0.00006 0.00006 -0.00007 -0.00007 -0.00010 0.00003 0.00004 0.00003 -0.00013 0.00014 -0.00013 0.00000 -0.00006 0.00006 -0.00011 0.00000 0.00011 0.00000 0.00003 -0.00003 0.00004 0.00007 0.00001 -0.00004 -0.00001 -0.00007 0.00168 0.00113 -0.00029 -0.00036 -0.00036 0.00009 -0.00028 -0.00028 -0.00028 -0.00021 -0.00028 -0.00098 -0.00019 -0.00083 -0.00083 0.00070 0.00070 0.00044 0.00064 -0.00053 -0.00053 -0.00002 -0.00002 0.00049 -0.00070 0.00012 -0.00070 0.00065 0.00004 0.00065 0.00000 0.00024 -0.00024 0.00048 0.00000 -0.00047 0.00000 0.00004 -0.00004 0.00073 0.00077 0.00069 -0.00073 -0.00069 -0.00077 0.00063 0.00055 -0.00055 -0.00081 -0.00081 -0.00078 0.00007 0.00007 -0.00064 -0.00046 -0.00065 -0.00068 -0.00043 -0.00004 -0.00004 -0.00050 -0.00050 0.00151 0.00034 0.00065 0.00065 -0.00025 -0.00025 -0.00120 0.00076 -0.00064 0.00076 -0.00129 0.00152 -0.00128 0.00000 -0.00090 0.00090 -0.00153 0.00000 0.00152 0.00000 0.00033 -0.00032 0.00062 0.00095 0.00029 -0.00062 -0.00029 -0.00094 0.00230 0.00169 -0.00084 -0.00116 -0.00116 -0.00070 -0.00021 -0.00021 -0.00092 -0.00067 -0.00093 -0.00166 -0.00062 -0.00087 -0.00088 0.00019 0.00019 0.00194 0.00098 0.00012 0.00012 -0.00027 -0.00027 -0.00071 0.00006 -0.00052 0.00007 -0.00063 0.00156 -0.00063 0.00000 -0.00065 0.00066 -0.00105 0.00000 0.00105 0.00000 0.00037 -0.00036 0.00135 0.00172 0.00098 -0.00134 -0.00098 -0.00171 2.77486 2.75834 2.88831 2.10559 2.10559 2.08900 2.08540 2.08540 2.10166 2.08151 2.10167 1.95955 1.87503 1.91766 1.91766 1.93635 1.93635 1.88112 1.92924 1.92649 1.92649 1.89542 1.89542 1.88985 1.94956 1.85633 1.94956 1.90713 1.89339 1.90712 3.14159 -1.03341 1.03340 -1.06213 3.14159 1.06213 3.14159 -1.04430 1.04429 1.04523 -3.14065 -1.05206 -1.04524 1.05206 3.14065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000467 0.000158 0.002261 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.705604e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 2 3 3 3 4 4 4 2 4 3 5 6 7 8 9 10 11 12 1.4672 1.4588 1.5289 1.1148 1.1148 1.1058 1.1037 1.1037 1.1126 1.1018 1.1126 -DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 1 1 1 3 3 5 2 2 2 7 7 8 1 1 1 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 3 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 112.3692 107.467 109.9237 109.9239 110.9336 110.9337 107.6689 110.4813 110.3729 110.3729 108.6151 108.6152 108.3213 111.698 106.3898 111.6979 109.3064 108.394 109.3061 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 4 4 4 2 2 2 1 1 1 5 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 5 6 10 11 12 7 8 9 7 8 9 7 8 179.9998 -59.1725 59.172 -60.7951 179.9997 60.7951 179.9996 -59.8552 59.8543 59.8103 -180.0445 -60.335 -59.8109 60.3343 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 52.0315 AuxInfo=1/0/N:3,4,2,1/rA:12OCCCHHHHHHHH/rB:s1;s2;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 0.000000 1.421207 0.000000 2.390257 1.513828 0.000000 1.421157 2.350082 3.676270 0.000000 2.067053 1.095717 2.147121 2.606238 0.000000 2.067009 1.095726 2.147188 2.606153 1.783400 0.000000 3.346637 2.161367 1.093645 4.498892 2.493776 2.493866 0.000000 2.650262 2.158296 1.094960 3.981784 3.061986 2.497741 1.779771 0.000000 2.650368 2.158425 1.095028 3.981901 2.497820 3.062151 1.779809 1.759200 0.000000 2.075467 2.627165 4.015030 1.094368 2.996198 2.403307 4.710243 4.206693 4.566702 0.000000 2.047871 3.286300 4.437874 1.093293 3.597294 3.597212 5.366713 4.599801 4.599902 1.776613 0.000000 2.075380 2.627097 4.014986 1.094204 2.403405 2.996000 4.710205 4.566505 4.206822 1.794600 1.776512 0.000000 28.2756636 4.1339158 3.8710053 -0.68998 -0.60770 -0.54034 -0.43574 -0.42829 -0.39797 -0.37327 -0.33390 -0.31851 -0.30449 -0.25491 -0.19643 0.07122 0.09929 0.11689 0.13052 0.17268 0.17512 0.17980 0.19137 0.19682 0.20623 0.21029 0.24025 0.25126 0.28694 0.29927 0.33052 0.34245 0.35433 0.40874 0.48152 0.66250 0.81145 0.83687 0.86147 0.91567 0.94585 0.96605 1.00975 1.06745 1.08555 1.09853 1.13785 1.22196 1.26550 1.70774 22.49606 22.54556 22.63941 41.53299 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 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 -18.75092 -9.93143 -9.92553 -9.87543 -0.94602 -0.68998 -0.60770 -0.54034 -0.43574 -0.42829 -0.39797 -0.37327 -0.33390 -0.31851 -0.30449 -0.25491 -0.19643 0.07122 0.09929 0.11689 0.13052 0.17268 0.17512 0.17980 0.19137 0.19682 0.20623 0.21029 0.24025 0.25126 0.28694 0.29927 0.33052 0.34245 0.35433 0.40874 0.48152 0.66250 0.81145 0.83687 0.86147 0.91567 0.94585 0.96605 1.00975 1.06745 1.08555 1.09853 1.13785 1.22196 1.26550 1.70774 22.49606 22.54556 22.63941 41.53299 0.58056 0.00000 -0.00001 0.00000 -0.12194 0.01538 0.03863 0.04276 0.00301 0.00000 -0.01515 -0.00001 0.01739 -0.00149 0.00000 -0.04172 0.00000 -0.05437 -0.01511 0.02793 0.00853 -0.00752 -0.00003 0.01074 0.00001 -0.00183 -0.00001 0.00663 0.00000 -0.00148 0.00000 0.00419 -0.00001 -0.01517 -0.03561 0.00716 0.00421 0.03792 0.00411 0.00000 0.00818 -0.00967 -0.01390 -0.00420 0.00000 -0.01022 -0.00001 0.00338 0.00000 0.00719 -0.03918 0.14397 -0.00200 0.00055 0.00037 -1.73067 0.45926 0.00001 -0.00001 0.00001 -0.16196 0.02058 0.05172 0.05734 0.00404 -0.00001 -0.02023 -0.00001 0.02327 -0.00199 0.00000 -0.05585 0.00000 -0.07246 -0.01963 0.03623 0.01105 -0.00930 -0.00004 0.01454 0.00002 -0.00108 -0.00001 0.00874 0.00000 -0.00189 0.00000 0.00639 -0.00001 -0.02186 -0.05114 0.01112 0.00770 0.05326 0.00810 0.00000 0.01324 -0.01591 -0.02396 -0.00655 0.00001 -0.01594 -0.00001 0.00510 -0.00001 0.01178 -0.06265 0.24236 0.00067 -0.00003 -0.00014 1.88642 0.00882 0.00008 0.00029 -0.00005 0.46464 -0.06101 -0.15300 -0.17128 -0.01232 0.00002 0.05908 0.00003 -0.06781 0.00569 0.00001 0.16465 0.00000 0.19673 0.03909 -0.07166 -0.02106 0.00759 0.00007 -0.04311 -0.00008 -0.03306 0.00000 -0.02003 0.00000 0.00437 0.00002 -0.03786 0.00005 0.10103 0.23040 -0.07316 -0.07924 -0.19078 -0.08024 0.00000 -0.11137 0.12206 0.21347 0.04706 -0.00009 0.10417 0.00007 -0.03018 0.00004 -0.08886 0.44308 -2.14052 -0.00887 -0.01027 0.00230 -0.46087 -0.00707 0.00088 0.00005 -0.00026 0.37794 -0.05788 -0.16570 -0.18866 -0.01790 0.00003 0.07317 0.00004 -0.11467 0.00773 0.00001 0.23708 0.00000 0.82691 0.33436 -0.63371 -0.22725 0.27563 0.00094 -0.15064 0.00004 0.39687 0.00056 -0.15891 0.00001 -0.02171 0.00000 0.12482 0.00004 -0.05518 -0.07600 0.30007 0.43699 -0.72397 -0.07291 0.00001 0.63940 -0.24875 -0.64374 -0.22326 0.00038 -0.13081 -0.00003 -0.01553 -0.00016 0.09252 -0.31920 3.84396 -0.03613 0.00805 0.03336 0.51535 -0.00036 -0.00027 0.00029 -0.00016 -0.02635 0.19299 -0.17264 0.09313 0.42589 -0.00012 0.04238 -0.00006 -0.18073 -0.17837 -0.00007 0.09073 0.00000 -0.10340 -0.16027 -0.01208 -0.23567 0.11911 0.00058 -0.29579 -0.00025 -0.05235 -0.00004 0.07227 0.00011 -0.04875 -0.00001 -0.00785 -0.00010 -0.39509 -0.01992 -0.40417 0.04710 -0.04075 -0.35771 0.00000 -0.25595 0.02074 -0.48944 0.28562 0.00031 0.19409 -0.00002 0.01879 0.00004 0.31000 0.29161 0.06799 0.00484 -0.01800 0.00054 0.00325 -0.00159 0.00016 -0.00001 -0.00004 -0.15147 -0.01445 0.04663 -0.09202 -0.04456 0.00001 0.26691 0.00010 -0.01919 0.09064 0.00007 0.54982 0.00002 -0.20875 -0.01135 0.25094 0.01630 -0.07982 -0.00036 0.12727 0.00003 -0.12144 -0.00009 -0.07206 -0.00005 -0.02765 0.00004 -0.17806 -0.00004 -0.08863 -0.29146 0.06829 0.17469 -0.58380 0.51814 0.00010 -0.24380 -0.07012 -0.11977 0.08708 0.00006 0.02278 -0.00013 0.08641 -0.00001 -0.04472 0.02656 0.05282 -0.00365 0.00299 0.00451 0.00828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.25898 -0.00001 0.11063 0.00003 -0.00001 -0.11279 -0.00002 0.66972 0.00003 -0.00003 0.00001 -0.00005 0.00006 -0.05685 0.00004 -0.03559 -0.00015 0.25320 0.00031 -0.11339 -0.00007 -0.10514 -0.00003 -0.14169 0.00002 0.00003 0.00000 0.00002 -0.00005 0.00007 -0.88165 -0.00004 -0.00014 -0.00007 0.00002 -0.14390 0.00009 0.13844 0.00018 -0.05892 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00052 0.00141 -0.00104 0.00125 -0.00432 0.01620 -0.02330 0.01610 0.08223 -0.00003 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1.31212 0.00158 0.39228 -0.00164 -1.00555 0.00057 -1.36098 -0.00040 -0.18342 -0.00006 -0.30009 0.00034 -0.52063 1.31291 1.48956 0.78675 -0.38038 -1.15536 -0.00003 0.53604 -1.08232 -0.54943 0.41611 0.00160 1.92125 -0.00079 0.39161 0.00048 -1.11989 -1.03214 0.34726 -0.08846 -0.07089 -0.04235 0.05101 -0.00012 -0.00021 -0.00058 -0.00013 0.02192 -0.04522 0.11373 0.06791 0.09361 0.09911 -0.07085 0.17628 -0.03190 0.06738 0.07725 0.07431 -0.11441 -0.02275 0.00482 0.00797 0.04185 0.01270 -0.04646 -0.06752 -0.11335 0.02422 0.03845 0.05578 -0.04134 0.01043 0.04369 -0.02508 0.01736 0.01737 0.03571 0.08840 0.07999 -0.14890 -0.11839 0.04757 -0.00983 0.37809 0.51355 -0.10080 -0.79326 0.59265 0.18343 0.21087 0.68207 0.46604 0.03015 0.18123 0.02513 0.01835 0.00311 0.01070 -0.00048 -0.00071 0.00439 -0.00009 -0.00242 0.00343 0.01305 0.02580 0.05603 0.06057 -0.03077 0.11514 -0.02936 0.04213 0.05690 0.11536 -0.18853 -0.50213 0.62252 -0.36535 0.75310 0.58971 -0.83989 -0.78051 -1.17745 0.48124 0.93236 0.60811 -0.39403 -0.00398 0.13310 -0.03104 -0.06851 0.17310 0.27058 0.29569 0.21489 -0.71681 -0.17002 0.50663 0.56633 -1.57587 -0.22971 0.18917 1.32346 -1.03961 -0.41195 -0.32126 -1.25478 0.18536 0.07510 0.20459 -0.07748 -0.17864 -0.03080 0.03227 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13230 0.85948 0.94150 0.88666 0.95366 1.13225 1.36286 0.12357 0.37725 0.48475 1.17436 0.81427 0.75007 0.56093 0.81816 0.83449 0.96184 0.01584 0.10041 0.18648 1.17420 0.81433 0.72884 0.66545 0.88058 0.91615 0.93698 0.13596 0.19064 0.24009 1.17430 0.81434 0.75112 0.64123 0.77059 0.93136 0.96224 0.08117 0.19516 0.18853 0.52280 0.29180 0.52280 0.29181 0.51284 0.28416 0.51251 0.25849 0.51249 0.25853 0.51973 0.28096 0.51814 0.24791 0.51979 0.28083 -0.2887 -1.6303 0.0001 1.6556 -22.8907 -27.1975 -26.0704 0.2956 -0.0002 -0.0001 2.4955 -1.8113 -0.6842 0.2956 -0.0002 -0.0001 -7.7179 3.4701 0.0006 -0.0691 2.2373 0.0012 -0.5660 0.5986 0.0005 0.0003 -363.0684 -69.5413 -44.7724 -12.1472 -0.0029 -4.9210 -0.0009 -0.0022 -0.0008 -70.3167 -69.9336 -17.3401 -0.0004 -0.0006 1.5272 0 0 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:3,4,2,1/rA:12OCCCHHHHHHHH/rB:s1;s2;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 0.000000 1.467176 0.000000 2.415914 1.528876 0.000000 1.458757 2.430972 3.746713 0.000000 2.123737 1.114845 2.190502 2.690721 0.000000 2.123738 1.114845 2.190503 2.690719 1.800062 0.000000 3.388657 2.177943 1.105822 4.589905 2.535286 2.535291 0.000000 2.667139 2.174939 1.103659 4.037592 3.106750 2.535917 1.794454 0.000000 2.667131 2.174938 1.103658 4.037589 2.535921 3.106750 1.794455 1.789388 0.000000 2.136842 2.727331 4.117233 1.112642 3.089128 2.508780 4.833537 4.293595 4.654503 0.000000 2.061336 3.353560 4.477230 1.101843 3.678675 3.678676 5.429722 4.621305 4.621297 1.806290 0.000000 2.136844 2.727331 4.117235 1.112647 2.508780 3.089123 4.833535 4.654509 4.293598 1.804783 1.806290 0.000000 26.9086514 3.9820722 3.7182207 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= 56 56 56 56 56 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 820 NPrTT= 4024 LenC2= 817 LenP2D= 3238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 7.79D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 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= 56 56 56 56 56 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -193.950333276501 -193.984405415876 -0.034072139375 -194.055341078294 -0.070935662418 -194.058128824084 -0.002787745790 -194.059783112980 -0.001654288896 -194.059787925571 -0.000004812591 -194.059789217107 -0.000001291536 -194.059826667447 -0.000037450340 -194.059826698475 -0.000000031028 -194.059826697118 0.000000001358 -194.059826699887 -0.000000002769 -194.059826699942 -0.000000000056 -194.059826699947 -0.000000000004 -194.059826700 13 1.933951539258e+02 -7.198433381509e+02 1.990490527099e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2180814. IVT= 28654 IEndB= 28654 NGot= 939524096 MDV= 938221037 LenX= 938221037 LenY= 938217460 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13578818e-01 -6.41402984e-01 4.10561937e-05 1 2 3 4 5 6 7 8 9 10 11 12 8 6 6 6 1 1 1 1 1 1 1 1 0.001779635 0.028502826 0.000006050 0.015531038 -0.004663508 0.000003782 0.001562080 0.006035046 0.000023290 -0.011780877 0.002788811 -0.000087751 -0.001069716 -0.009891280 0.008519239 -0.001058339 -0.009888569 -0.008514850 0.005241818 -0.004809285 -0.000000483 0.000795757 0.002391008 -0.005824071 0.000782030 0.002360810 0.005789582 -0.004470211 -0.009005743 -0.007737133 -0.002831503 0.005243363 -0.000000051 -0.004481711 -0.009063479 0.007822396 0.028502826 0.007632904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -194.063522150877 -194.063545301729 -0.000023150852 -194.063547662434 -0.000002360705 -194.063554276446 -0.000006614012 -194.063554364511 -0.000000088065 -194.063554368290 -0.000000003780 -194.063554368325 -0.000000000034 -194.063554368333 -0.000000000008 -194.063554368333 -0.000000000001 -194.063554368 9 1.930773268947e+02 -7.144042807282e+02 1.965737057630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2180814. IVT= 28654 IEndB= 28654 NGot= 939524096 MDV= 938221037 LenX= 938221037 LenY= 938217460 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.753130 -9.937449 -9.930104 -9.880821 -0.922097 -0.682797 -0.602906 -0.537723 -0.427055 -0.416290 -0.390594 -0.367817 -0.332060 -0.316826 -0.304545 -0.256326 -0.195830 0.059813 0.093970 0.107738 0.124465 0.163899 0.170741 0.174041 0.180122 0.189670 0.199723 0.205089 0.246335 0.249889 0.283326 0.299432 0.324595 0.334664 0.339938 0.388378 0.466496 0.670253 0.800593 0.833478 0.856972 0.905338 0.945866 0.957293 0.995119 1.062127 1.082979 1.087829 1.116243 1.201533 1.255816 1.687081 22.479370 22.539594 22.628181 41.519339 29.118762 15.960609 15.959163 15.956794 2.489908 1.481035 1.566599 1.464824 1.486908 1.004109 1.177892 1.013661 1.129259 1.392506 1.086775 2.096114 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-0.35025 0.67863 -0.29673 -0.70251 -0.86980 0.90449 -0.48804 1.08422 0.52260 -0.77928 0.59303 0.51159 0.05883 -0.09870 -0.02658 0.24221 -0.01593 0.12787 0.22131 0.18992 -0.72210 -0.15205 -0.49214 0.50509 -1.53793 0.24771 0.12032 1.35135 -1.00496 -0.31472 -0.41048 -1.20517 0.21073 0.06991 0.19293 -0.08634 -0.16910 -0.02884 0.02881 -0.00008 -0.00013 -0.00040 -0.00020 0.02138 -0.04944 0.12278 0.02911 0.01754 0.00000 0.21116 0.00000 0.02629 0.17266 0.00000 -0.09987 0.00000 -0.01979 0.02187 -0.04165 0.07006 -0.06839 0.00001 0.05622 0.00000 -0.07881 0.00000 -0.07912 0.00000 -0.04701 0.00000 -0.03429 -0.03330 -0.00001 0.14504 0.07942 0.02636 -0.10671 0.11704 0.00000 -0.14973 0.38102 0.18868 -0.10157 -0.00003 -1.02010 0.00005 -0.33282 -0.00002 0.85813 0.39403 0.11507 0.02080 0.01035 0.00736 0.00634 -0.00059 0.00044 0.00237 0.00099 -0.00360 -0.00746 0.02548 0.01909 0.01229 0.00000 0.11079 0.00000 0.02714 0.15215 0.00000 -0.09606 0.00000 -0.35662 0.33271 -0.41200 0.20674 -1.02964 0.00019 0.90166 -0.00001 -0.98607 -0.00002 -1.31184 0.00000 -0.14842 0.00000 -0.32790 -0.29030 -0.00005 1.07044 1.46822 0.81290 -0.42175 -1.03761 0.00000 0.53731 -1.21161 -0.22731 0.26033 0.00006 1.83403 -0.00009 0.63870 0.00003 -1.09183 -0.90753 0.35566 -0.09243 -0.06702 -0.04044 0.04978 -0.00013 -0.00019 -0.00055 -0.00013 0.02137 -0.04227 0.11683 0.06263 0.09527 0.09063 -0.07171 0.18158 -0.03997 -0.05423 0.07569 0.07380 -0.11099 -0.01416 0.01282 0.00922 -0.03994 -0.04274 -0.05433 -0.05226 -0.11156 0.03052 0.03749 0.05420 -0.05715 0.01350 0.03656 -0.02672 0.03522 0.01797 0.02522 0.08521 0.08651 -0.14979 -0.11020 0.04650 -0.01478 0.51898 0.38700 -0.07346 0.79920 0.58133 -0.12798 0.26294 -0.67241 0.42346 0.02137 0.18303 0.02457 0.01537 0.00370 0.01071 -0.00044 -0.00070 0.00427 -0.00015 -0.00264 0.00331 0.01557 0.02443 0.05832 0.05698 -0.03420 0.12436 -0.03558 -0.03479 0.05941 0.11561 -0.18791 -0.35025 0.67864 -0.29673 -0.70253 -0.86993 -0.90449 -0.48801 -1.08414 0.52257 0.77927 0.59288 -0.51160 0.05889 0.09870 -0.02658 0.24222 0.01592 0.12788 0.22132 0.18993 -0.72210 -0.15206 0.49212 0.50512 -1.53797 0.24771 0.12033 -1.35133 -1.00491 0.31479 -0.41051 1.20511 0.21071 0.06989 0.19293 -0.08633 -0.16909 -0.02884 0.02882 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13241 0.85938 0.94730 0.90581 0.93637 1.10949 1.35931 0.14938 0.38535 0.49191 1.17445 0.81428 0.74804 0.58735 0.79942 0.82313 0.94841 0.02231 0.10447 0.19019 1.17423 0.81436 0.72784 0.67526 0.87277 0.90838 0.93308 0.13682 0.18677 0.24072 1.17438 0.81437 0.74864 0.65679 0.75030 0.92832 0.94879 0.08012 0.19858 0.19729 0.51459 0.30011 0.51459 0.30011 0.50813 0.29201 0.50882 0.26246 0.50882 0.26245 0.51214 0.28971 0.51408 0.25353 0.51214 0.28971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C H H H H H H H H -0.276722 -0.212061 -0.670233 -0.497578 0.185303 0.185303 0.199865 0.228720 0.228721 0.198147 0.232391 0.198145 0.00000 -1.04644607e-01 -6.58725823e-01 -5.28573086e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2660 -1.6743 0.0000 1.6953 -22.6784 -27.0615 -26.2248 0.3175 0.0000 0.0000 2.6432 -1.7399 -0.9033 0.3175 0.0000 0.0000 -8.1746 3.3349 0.0013 -0.4166 2.1623 0.0003 -0.4630 0.5322 0.0005 0.0000 -376.6866 -72.0906 -45.6336 -12.1283 -0.0008 -5.0559 -0.0001 -0.0010 0.0000 -72.8240 -72.3610 -17.7015 -0.0001 -0.0003 1.7747 0 -194.0635544 1.739E-9 2.706E-4 1.9651444,-1.2935825,-0.6715619,0.2360358,0.0000271,0.0000276 C01 [X(C3H8O1)] -0.1046446 -0.6587258 -0.0000053 @ 0.000008403 0.000591255 -0.000000288 0.000371797 -0.000883610 0.000000382 -0.000098755 -0.000431232 -0.000000725 -0.000349800 -0.000627201 0.000002990 0.000044124 0.000333256 -0.000186384 0.000044125 0.000333312 0.000186253 -0.000130936 0.000231079 0.000000085 0.000037559 0.000033049 0.000089788 0.000037655 0.000033237 -0.000089269 -0.000015392 0.000294985 0.000152184 0.000066139 -0.000204612 -0.000000236 -0.000014918 0.000296483 -0.000154779 52.0315 AuxInfo=1/0/N:3,4,2,1/rA:12OCCCHHHHHHHH/rB:s1;s2;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000140164 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 52.0315 0 1 AuxInfo=1/0/N:3,4,2,1/rA:12OCCCHHHHHHHH/rB:s1;s2;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21463.inp" -scrdir="/scratch/" chk=000140164-Freq.chk nprocshared=4 mem=7GB #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 000140164 1 2 3 4 5 6 7 8 9 10 11 12 16 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (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| 0.000881 0.000271 0.002877 0.001052 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.248815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 130.6897032060 56 128 56 17 17 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:3,4,2,1/rA:12OCCCHHHHHHHH/rB:s1;s2;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 0.000000 1.467176 0.000000 2.415914 1.528875 0.000000 1.458756 2.430972 3.746712 0.000000 2.123737 1.114845 2.190503 2.690721 0.000000 2.123738 1.114844 2.190502 2.690718 1.800062 0.000000 3.388657 2.177942 1.105823 4.589905 2.535287 2.535290 0.000000 2.667139 2.174939 1.103659 4.037592 3.106751 2.535917 1.794454 0.000000 2.667131 2.174938 1.103659 4.037588 2.535921 3.106750 1.794455 1.789388 0.000000 2.136841 2.727331 4.117232 1.112641 3.089128 2.508780 4.833536 4.293595 4.654503 0.000000 2.061336 3.353560 4.477229 1.101844 3.678675 3.678676 5.429721 4.621305 4.621296 1.806290 0.000000 2.136844 2.727332 4.117235 1.112648 2.508780 3.089124 4.833535 4.654510 4.293598 1.804783 1.806290 0.000000 C3H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:3,4,2,1/rA:12OCCCHHHHHHHH/rB:s1;s2;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 26.9086466 3.9820734 3.7182217 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= 820 NPrTT= 4024 LenC2= 817 LenP2D= 3238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 7.79D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 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= 56 56 56 56 56 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -193.961547904912 -193.991754149583 -0.030206244671 -194.058188251358 -0.066434101775 -194.061311658740 -0.003123407382 -194.063526300624 -0.002214641884 -194.063531630243 -0.000005329620 -194.063533208619 -0.000001578375 -194.063553680142 -0.000020471524 -194.063553727777 -0.000000047634 -194.063553724818 0.000000002958 -194.063553730345 -0.000000005527 -194.063553730469 -0.000000000124 -194.063553730478 -0.000000000009 -194.063553730 13 1.930773279456e+02 -7.144042980153e+02 1.965737131332e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2180910. IVT= 28750 IEndB= 28750 NGot= 939524096 MDV= 938220941 LenX= 938220941 LenY= 938217364 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= 1596 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2154034. 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.70D-15 2.56D-09 XBig12= 3.18D+01 2.14D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.70D-15 2.56D-09 XBig12= 4.41D+00 5.15D-01. 36 vectors produced by pass 2 Test12= 1.70D-15 2.56D-09 XBig12= 1.08D-02 2.47D-02. 35 vectors produced by pass 3 Test12= 1.70D-15 2.56D-09 XBig12= 1.10D-06 2.40D-04. 10 vectors produced by pass 4 Test12= 1.70D-15 2.56D-09 XBig12= 1.45D-11 8.19D-07. 1 vectors produced by pass 5 Test12= 1.70D-15 2.56D-09 XBig12= 2.56D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 154 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 37.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 45.133 0.682 33.924 0.000 0.000 32.775 57.940 1.842 53.232 0.000 0.000 49.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT86.100S 2017-07-15T02:11:43.000+02:00 -18.75313 -9.93745 -9.93010 -9.88082 -0.92210 -0.68280 -0.60291 -0.53772 -0.42705 -0.41629 -0.39059 -0.36782 -0.33206 -0.31683 -0.30455 -0.25633 -0.19583 0.05981 0.09397 0.10774 0.12446 0.16390 0.17074 0.17404 0.18012 0.18967 0.19972 0.20509 0.24633 0.24989 0.28333 0.29944 0.32460 0.33467 0.33994 0.38838 0.46650 0.67025 0.80060 0.83348 0.85697 0.90534 0.94587 0.95729 0.99512 1.06213 1.08298 1.08783 1.11624 1.20153 1.25582 1.68708 22.47937 22.53959 22.62818 41.51934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C H H H H H H H H -0.276724 -0.212063 -0.670234 -0.497569 0.185305 0.185305 0.199864 0.228721 0.228721 0.198144 0.232388 0.198142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 O C C C -0.276724 0.158548 -0.012928 0.131104 0.00000 -1.17336370e-01 6.56585931e-01 5.90542973e-06 4.51333523e+01 6.82437565e-01 3.39236934e+01 -3.54986384e-05 -2.96932403e-05 3.27754544e+01 -5.9427 0.0001 0.0007 0.0011 2.4170 26.2170 107.3470 214.5642 254.4033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 107.3317 214.5346 254.2572 270.2035 440.5505 805.0837 819.3026 996.2234 1079.1671 1094.1919 1107.7406 1144.7686 1174.6345 1251.2118 1367.4695 1393.4558 1438.4924 1456.6939 1458.9458 1469.8119 1481.5938 1496.0807 2901.6238 2916.1004 2947.8783 2982.6799 2991.9325 3088.9819 3097.0194 3100.8415 2.5237 1.0477 1.2169 2.4930 2.9114 2.7927 1.0836 2.9108 3.3078 2.1196 1.2517 1.4661 1.6380 1.1494 1.2816 1.2675 1.1528 1.0514 1.0411 1.0604 1.0440 1.0798 1.0513 1.0380 1.1064 1.1023 1.0358 1.0988 1.0965 1.1010 0.0171 0.0284 0.0464 0.1072 0.3329 1.0665 0.4285 1.7020 2.2697 1.4952 0.9050 1.1320 1.3316 1.0602 1.4120 1.4501 1.4055 1.3145 1.3056 1.3497 1.3502 1.4240 5.2152 5.2004 5.6649 5.7777 5.4631 6.1773 6.1963 6.2375 5.1865 1.5409 2.5839 5.0851 1.1151 8.6895 4.2457 17.7690 95.6499 13.5364 0.8430 7.3398 16.0852 0.0123 8.5856 29.5460 1.0269 10.2695 12.3729 15.7600 1.8897 5.4820 51.9775 113.9030 81.4832 81.8729 21.9574 36.0456 34.4077 40.1236 8 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 -0.18 -0.14 0.09 0.23 0.14 -0.09 0.23 0.00 0.00 -0.14 0.12 -0.16 -0.28 -0.12 0.16 -0.28 -0.18 0.23 -0.38 0.00 0.00 -0.09 0.18 -0.23 -0.38 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.02 -0.03 -0.01 0.02 0.03 -0.01 0.00 0.00 -0.38 0.17 0.25 0.14 -0.17 -0.25 0.14 -0.19 -0.35 0.17 0.00 0.00 -0.51 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