Gaussian 09 GINC-KIMIK2132 CBGUSER 000092135 EM64L-G09RevD.01 20-Jun-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 96.041 0 1 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17967.inp" -scrdir="/scratch/" chk=000092135.chk nprocshared=8 mem=31GB #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 000092135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 4 14 7 15 7 5 6 8 7 9 10 11 12 13 1.4262 0.9724 1.3555 0.981 1.2243 1.5258 1.5224 1.0959 1.5074 1.0947 1.0972 1.0941 1.0956 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 11 11 12 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 14 15 5 6 8 6 8 8 7 9 10 9 10 10 11 12 13 12 13 13 3 5 5 107.6363 111.9322 108.9298 107.6776 107.6732 112.5779 110.1094 109.7203 111.911 111.2829 109.0226 108.396 107.6007 108.5044 111.1621 110.9927 110.6008 108.7199 108.5128 106.7094 123.3003 112.8929 123.7943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 14 14 14 15 15 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 4 4 9 9 10 10 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 6 8 3 5 7 9 10 7 9 10 7 9 10 11 12 13 11 12 13 11 12 13 2 3 2 3 2 3 177.461 -60.174 58.0711 0.4737 179.2302 -58.227 -179.6754 60.6823 -177.5856 60.966 -58.6762 59.6353 -61.8131 178.5447 -179.9273 -58.7854 59.4589 -59.8432 61.2987 179.543 63.1539 -175.7042 -57.4599 146.0841 -35.1665 -90.8179 87.9315 26.3372 -154.9134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1672 LenP2D= 6277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.52D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00376 0.00442 0.00997 0.02278 0.03932 0.04469 0.04691 0.05364 0.05583 0.05598 0.05669 0.07716 0.09097 0.13004 0.15030 0.15507 0.16017 0.16033 0.16475 0.17429 0.19152 0.21851 0.24080 0.25248 0.28805 0.30082 0.31759 0.34003 0.34081 0.34186 0.34347 0.34476 0.35618 0.39614 0.46540 0.51562 0.53520 0.92534 RFO step: Lambda=-1.79415926D-08. 1 2 0.00055557 0.00000023 0.00000025 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.79846 1.87100 2.64783 1.88264 2.36286 2.90173 2.90593 2.09785 2.86722 2.09244 2.08328 2.09046 2.08758 2.08992 1.90653 1.90287 1.81875 1.93995 1.91515 1.96517 1.89592 1.92565 1.94969 1.91843 1.92015 1.88020 1.91237 1.88137 1.93942 1.92922 1.93445 1.89590 1.87839 1.88464 2.12810 1.94407 2.21050 2.93827 -1.22384 0.91092 0.00885 3.11839 -1.26348 2.93355 0.86445 2.91544 0.82930 -1.23981 0.77726 -1.30889 2.90519 -3.12372 -1.01733 1.07165 -1.09059 1.01580 3.10478 1.03079 3.13718 -1.05703 2.59057 -0.58493 -1.58404 1.52364 0.45817 -2.71733 -0.00005 -0.00001 0.00006 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 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 0.00001 0.00000 -0.00024 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00011 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00008 -0.00004 0.00010 0.00006 0.00005 -0.00006 -0.00009 -0.00006 0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00010 -0.00002 0.00001 0.00002 0.00007 -0.00003 0.00003 0.00001 0.00096 0.00099 0.00099 -0.00001 -0.00005 -0.00010 -0.00011 -0.00012 -0.00021 -0.00023 -0.00023 -0.00003 -0.00005 -0.00006 0.00059 0.00055 0.00057 0.00072 0.00068 0.00070 0.00052 0.00049 0.00050 -0.00010 -0.00014 -0.00010 -0.00014 -0.00008 -0.00012 -0.00001 0.00002 0.00012 0.00001 -0.00002 0.00008 -0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00009 -0.00005 -0.00001 -0.00003 0.00003 0.00007 0.00000 0.00002 0.00005 -0.00003 0.00002 -0.00002 -0.00005 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00004 -0.00005 0.00009 0.00052 0.00051 0.00048 -0.00004 -0.00001 -0.00031 -0.00038 -0.00034 -0.00028 -0.00035 -0.00031 -0.00034 -0.00042 -0.00037 -0.00025 -0.00025 -0.00024 -0.00030 -0.00030 -0.00029 -0.00020 -0.00020 -0.00019 0.00066 0.00068 0.00074 0.00077 0.00069 0.00072 -0.00025 -0.00001 0.00017 0.00001 -0.00001 0.00007 0.00008 0.00003 -0.00008 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00011 -0.00013 0.00005 0.00005 0.00001 -0.00003 -0.00002 -0.00006 0.00006 0.00003 -0.00005 0.00003 -0.00005 -0.00002 0.00000 -0.00009 0.00001 0.00002 0.00000 0.00006 -0.00007 -0.00003 0.00010 0.00148 0.00151 0.00148 -0.00005 -0.00006 -0.00040 -0.00050 -0.00046 -0.00048 -0.00058 -0.00054 -0.00037 -0.00047 -0.00043 0.00034 0.00030 0.00033 0.00042 0.00038 0.00041 0.00032 0.00029 0.00032 0.00056 0.00054 0.00064 0.00063 0.00062 0.00061 2.79820 1.87099 2.64801 1.88265 2.36285 2.90180 2.90602 2.09788 2.86714 2.09241 2.08330 2.09044 2.08758 2.08993 1.90664 1.90273 1.81880 1.94000 1.91517 1.96514 1.89590 1.92559 1.94975 1.91845 1.92009 1.88022 1.91232 1.88135 1.93942 1.92913 1.93446 1.89592 1.87839 1.88471 2.12803 1.94404 2.21060 2.93975 -1.22233 0.91240 0.00879 3.11833 -1.26389 2.93306 0.86399 2.91496 0.82872 -1.24035 0.77688 -1.30936 2.90476 -3.12339 -1.01703 1.07198 -1.09017 1.01618 3.10519 1.03111 3.13747 -1.05671 2.59113 -0.58438 -1.58340 1.52428 0.45879 -2.71672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.002296 0.000556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.897931e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 5 5 5 6 6 6 4 14 7 15 7 5 6 8 7 9 10 11 12 13 1.4809 0.9901 1.4012 0.9963 1.2504 1.5355 1.5378 1.1101 1.5173 1.1073 1.1024 1.1062 1.1047 1.1059 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 7 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 11 11 12 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 14 15 5 6 8 6 8 8 7 9 10 9 10 10 11 12 13 12 13 13 3 5 5 109.2359 109.0264 104.2067 111.151 109.7303 112.5959 108.6283 110.3315 111.7088 109.9178 110.0164 107.7273 109.5708 107.7943 111.1207 110.5361 110.8356 108.6273 107.6239 107.9822 121.9312 111.3872 126.6526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 14 14 14 15 15 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 4 4 9 9 10 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 4 4 4 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 5 6 8 3 5 7 9 10 7 9 10 7 9 10 11 12 13 11 12 13 11 12 13 2 3 2 3 2 168.3502 -70.1209 52.1919 0.5069 178.6706 -72.3922 168.0803 49.5293 167.0427 47.5151 -71.0359 44.5335 -74.994 166.455 -178.9762 -58.2889 61.4008 -62.4862 58.2011 177.8908 59.0599 179.7471 -60.5632 148.4288 -33.5138 -90.7591 87.2984 26.2512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.041 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.819087 0.000000 3.129799 2.271297 0.000000 1.426177 3.643916 2.879147 0.000000 2.402857 2.387351 2.413379 1.525752 0.000000 2.381213 4.850208 4.368916 1.522366 2.535568 0.000000 2.880307 1.355514 1.224346 2.513309 1.507411 3.873470 0.000000 2.045504 4.074481 2.682931 1.095942 2.163056 2.155142 2.763409 0.000000 3.362171 2.888009 2.908334 2.176853 1.094669 2.812936 2.124166 2.529296 0.000000 2.651313 2.431589 3.226142 2.150150 1.097230 2.761577 2.115766 3.062339 1.778938 0.000000 3.344377 5.179470 4.719284 2.171929 2.801301 1.094106 4.211082 2.526997 2.635462 3.126072 0.000000 2.639125 4.920476 4.899973 2.170976 2.810754 1.095646 4.191470 3.071674 3.193421 2.587749 1.779598 0.000000 2.638446 5.734312 4.972845 2.165873 3.484688 1.095400 4.673624 2.482966 3.814248 3.761584 1.777090 1.757977 0.000000 0.972423 4.760599 3.804731 1.954468 3.244018 2.528126 3.751417 2.267716 4.096505 3.545475 3.534174 2.893506 2.356853 0.000000 4.435794 0.980980 2.396813 4.391832 3.257597 5.702659 1.947582 4.679621 3.728919 3.393824 6.053910 5.827540 6.526590 5.329957 0.000000 5.2084072 1.5400954 1.4216736 -9.91130 -9.88915 -1.03237 -0.94810 -0.94226 -0.72736 -0.66361 -0.58692 -0.53414 -0.47474 -0.45206 -0.41434 -0.41157 -0.39012 -0.37519 -0.34951 -0.34046 -0.32741 -0.32258 -0.27523 -0.27391 -0.22653 -0.21540 -0.03450 0.04394 0.04779 0.09772 0.11377 0.12670 0.14434 0.14675 0.16522 0.18582 0.18893 0.20007 0.21664 0.23589 0.25724 0.27485 0.29414 0.31083 0.32559 0.34058 0.37944 0.40511 0.42192 0.42813 0.46928 0.48171 0.52209 0.60286 0.63282 0.64293 0.66204 0.70442 0.76228 0.80538 0.81229 0.86691 0.88597 0.89883 0.94312 0.96152 0.97782 1.05746 1.06774 1.07170 1.10043 1.15590 1.23672 1.34479 1.57069 1.68462 1.71036 22.38486 22.50524 22.62987 22.64395 41.45405 41.50901 41.54118 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 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 -18.80947 -18.75548 -18.75387 -10.03134 -9.95414 -9.91130 -9.88915 -1.03237 -0.94810 -0.94226 -0.72736 -0.66361 -0.58692 -0.53414 -0.47474 -0.45206 -0.41434 -0.41157 -0.39012 -0.37519 -0.34951 -0.34046 -0.32741 -0.32258 -0.27523 -0.27391 -0.22653 -0.21540 -0.03450 0.04394 0.04779 0.09772 0.11377 0.12670 0.14434 0.14675 0.16522 0.18582 0.18893 0.20007 0.21664 0.23589 0.25724 0.27485 0.29414 0.31083 0.32559 0.34058 0.37944 0.40511 0.42192 0.42813 0.46928 0.48171 0.52209 0.60286 0.63282 0.64293 0.66204 0.70442 0.76228 0.80538 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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 1.13228 0.85954 0.94104 0.90593 1.18931 1.13113 1.14798 0.40259 0.33330 0.39649 1.13229 0.85944 0.95312 0.86294 1.03185 1.22461 1.22150 0.22324 0.44084 0.44708 1.13248 0.85921 0.97498 0.83823 1.27978 1.05581 1.06327 0.43166 0.24175 0.34806 1.17439 0.81421 0.74722 0.50475 0.89433 0.85170 0.82287 0.06135 0.09818 0.05719 1.17419 0.81416 0.73168 0.62145 0.85460 0.90770 0.95404 0.06499 0.14671 0.22091 1.17422 0.81428 0.72918 0.67292 0.88254 0.91464 0.93419 0.14332 0.19516 0.24821 1.17460 0.81398 0.81190 0.19159 0.87300 0.83492 0.74928 0.10956 0.10683 0.13276 0.52171 0.26135 0.51001 0.24767 0.50842 0.24613 0.51342 0.27533 0.51123 0.25338 0.51505 0.27550 0.49863 0.15586 0.47785 0.14306 -1.4645 1.2322 0.5534 1.9923 -31.7615 -43.2299 -44.5734 3.5384 -2.8833 2.6303 8.0935 -3.3750 -4.7185 3.5384 -2.8833 2.6303 35.5215 -8.2204 1.7942 -9.0520 -10.7008 -9.8101 4.5454 1.3460 -1.6070 3.9596 -636.3490 -188.0778 -126.3302 28.6147 -14.3288 17.9484 6.0914 3.5551 -0.2214 -160.3416 -149.5048 -50.1278 12.9977 6.6585 1.0240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.886592 0.000000 3.383322 2.319476 0.000000 1.480879 3.694504 2.945082 0.000000 2.380545 2.411622 2.475999 1.535531 0.000000 2.490192 4.944390 4.387142 1.537754 2.556771 0.000000 2.979302 1.401173 1.250370 2.526558 1.517267 3.889294 0.000000 2.129647 4.004211 2.569471 1.110136 2.163165 2.187092 2.643629 0.000000 3.354135 2.906210 2.963660 2.177694 1.107269 2.714941 2.133362 2.600807 0.000000 2.526882 2.469480 3.304089 2.175328 1.102424 2.898513 2.153609 3.072430 1.785347 0.000000 3.453494 5.230436 4.610586 2.194161 2.847013 1.106223 4.160377 2.536918 2.557834 3.342937 0.000000 2.743242 5.071490 4.995483 2.185608 2.803742 1.104698 4.262278 3.106165 2.996628 2.711707 1.795760 0.000000 2.772667 5.837776 5.013783 2.190342 3.516079 1.105940 4.703597 2.542075 3.759776 3.874150 1.785401 1.788242 0.000000 0.990089 4.777146 3.938672 2.034547 3.253454 2.756388 3.780871 2.351303 4.143164 3.493964 3.752009 3.142482 2.633161 0.000000 4.543400 0.996251 2.390274 4.431192 3.276959 5.779212 1.966202 4.561430 3.740642 3.442707 6.053859 5.990414 6.614781 5.351927 0.000000 4.8879124 1.4548676 1.4051504 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1670 LenP2D= 6248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.76D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.203496196291 -382.278307219121 -0.074811022830 -382.339417194578 -0.061109975457 -381.871613260404 0.467803934175 -382.387627846252 -0.516014585848 -382.429221261293 -0.041593415041 -382.432926982009 -0.003705720716 -382.433167547054 -0.000240565045 -382.433174348613 -0.000006801559 -382.433217194969 -0.000042846355 -382.433217226532 -0.000000031563 -382.433217250094 -0.000000023562 -382.433217258924 -0.000000008830 -382.433217265485 -0.000000006562 -382.433217265663 -0.000000000177 -382.433217265671 -0.000000000009 -382.433217265672 0.000000000000 -382.433217266 17 3.811873236847e+02 -1.531709527448e+03 4.510061703238e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948615. IVT= 41972 IEndB= 41972 NGot= 4160749568 MDV= 4153708186 LenX= 4153708186 LenY= 4153700349 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76161417e-01 4.84796720e-01 2.17734972e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 0.018955892 -0.007230133 -0.028534308 0.010184615 0.023774332 -0.018968293 0.012412935 -0.036492242 0.020387365 -0.007818390 0.008407738 0.015846433 0.000109221 0.000484586 -0.015209071 -0.001431427 0.007879525 0.005211046 -0.024707038 0.009576943 0.004363358 0.003479963 -0.000564972 0.012144527 -0.002098091 0.003761331 0.005378007 -0.001533942 0.005306925 -0.002377964 -0.003369441 0.005216013 0.005828898 0.001387066 0.003746340 -0.005022000 -0.005657972 -0.004631075 0.002766094 -0.009313379 -0.012022576 -0.002758886 0.009399986 -0.007212736 0.000944794 0.036492242 0.011908438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -382.441890150702 -382.441904626772 -0.000014476071 -382.441904290968 0.000000335804 -382.441904818678 -0.000000527710 -382.441904816568 0.000000002110 -382.441904826870 -0.000000010302 -382.441904826983 -0.000000000113 -382.441904827000 -0.000000000016 -382.441904826996 0.000000000003 -382.441904827 9 3.807171713896e+02 -1.519737833530e+03 4.453395850280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948615. IVT= 41972 IEndB= 41972 NGot= 4160749568 MDV= 4153708186 LenX= 4153708186 LenY= 4153700349 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= 3741 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 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 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 -18.809493 -18.765222 -18.759669 -10.037754 -9.960861 -9.917154 -9.895000 -1.015264 -0.935183 -0.926122 -0.726840 -0.660368 -0.576299 -0.524935 -0.472202 -0.446587 -0.414015 -0.405572 -0.384412 -0.371415 -0.345848 -0.337629 -0.326945 -0.323749 -0.278585 -0.274070 -0.232830 -0.221331 -0.048499 0.039994 0.040760 0.089477 0.107884 0.117752 0.128917 0.135610 0.162069 0.173291 0.176760 0.192078 0.201587 0.224122 0.249444 0.276108 0.285060 0.307611 0.317243 0.341302 0.360436 0.398875 0.414233 0.421513 0.467806 0.480132 0.492468 0.593546 0.641389 0.645828 0.665107 0.714695 0.752647 0.783160 0.803078 0.867948 0.872289 0.879948 0.932267 0.944469 0.979653 1.035203 1.042098 1.067208 1.108653 1.140210 1.245175 1.349597 1.561176 1.651863 1.685932 22.367790 22.499316 22.619724 22.635846 41.448824 41.486005 41.530211 29.116150 29.117225 29.118947 15.958191 15.961517 15.954817 15.956362 2.511689 2.827404 2.547051 1.574563 1.506135 1.730244 1.715582 1.262906 1.549244 2.184053 1.495373 1.373259 1.429338 1.452463 1.622911 1.845043 1.495519 1.980610 2.399927 2.420282 2.251780 2.294280 1.449321 1.555031 1.474041 1.202497 1.534084 1.430631 1.828282 1.318320 1.196237 1.613432 1.390782 1.375918 1.467004 1.508516 1.470005 1.715079 1.428933 1.611312 1.943386 1.933106 1.808905 2.149046 2.252652 2.071788 1.671616 3.403370 2.837044 2.483947 2.450772 2.530217 2.307207 2.722631 2.819915 2.783815 2.910890 3.135048 3.019394 2.779510 2.959947 2.839103 2.757881 2.573000 2.642289 2.602158 2.650751 2.602825 2.857621 4.851139 4.807076 5.193767 57.406651 57.408732 57.390682 57.378413 105.855291 105.851802 105.842969 3.807171713896D+02 PT408.500S 2017-06-20T05:18:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.439593 -0.396909 -0.225235 -0.026186 -0.490413 -0.708663 0.201583 0.216942 0.242327 0.245451 0.211255 0.235395 0.209445 0.345509 0.379090 0.00000 -9.91715 -9.89500 -1.01526 -0.93518 -0.92612 -0.72684 -0.66037 -0.57630 -0.52494 -0.47220 -0.44659 -0.41401 -0.40557 -0.38441 -0.37141 -0.34585 -0.33763 -0.32694 -0.32375 -0.27858 -0.27407 -0.23283 -0.22133 -0.04850 0.03999 0.04076 0.08948 0.10788 0.11775 0.12892 0.13561 0.16207 0.17329 0.17676 0.19208 0.20159 0.22412 0.24944 0.27611 0.28506 0.30761 0.31724 0.34130 0.36044 0.39887 0.41423 0.42151 0.46781 0.48013 0.49247 0.59355 0.64139 0.64583 0.66511 0.71470 0.75265 0.78316 0.80308 0.86795 0.87229 0.87995 0.93227 0.94447 0.97965 1.03520 1.04210 1.06721 1.10865 1.14021 1.24517 1.34960 1.56118 1.65186 1.68593 22.36779 22.49932 22.61972 22.63585 41.44882 41.48600 41.53021 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 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 -18.80949 -18.76522 -18.75967 -10.03775 -9.96086 -9.91715 -9.89500 -1.01526 -0.93518 -0.92612 -0.72684 -0.66037 -0.57630 -0.52494 -0.47220 -0.44659 -0.41401 -0.40557 -0.38441 -0.37141 -0.34585 -0.33763 -0.32694 -0.32375 -0.27858 -0.27407 -0.23283 -0.22133 -0.04850 0.03999 0.04076 0.08948 0.10788 0.11775 0.12892 0.13561 0.16207 0.17329 0.17676 0.19208 0.20159 0.22412 0.24944 0.27611 0.28506 0.30761 0.31724 0.34130 0.36044 0.39887 0.41423 0.42151 0.46781 0.48013 0.49247 0.59355 0.64139 0.64583 0.66511 0.71470 0.75265 0.78316 0.80308 0.86795 0.87229 0.87995 0.93227 0.94447 0.97965 1.03520 1.04210 1.06721 1.10865 1.14021 1.24517 1.34960 1.56118 1.65186 1.68593 22.36779 22.49932 22.61972 22.63585 41.44882 41.48600 41.53021 0.00000 0.00000 0.58058 0.00000 0.00000 0.00000 0.00001 -0.00283 -0.02813 -0.12248 0.03561 0.01635 0.01050 -0.01460 0.01533 0.00575 0.00649 -0.00116 -0.02351 -0.01294 -0.00869 -0.01410 0.01128 0.01289 0.03955 -0.00127 -0.00146 0.00023 -0.00226 0.04986 -0.01524 0.02504 -0.00305 -0.00990 0.00245 -0.00428 -0.00159 0.00814 0.00453 -0.00138 0.01152 0.00357 -0.01286 -0.00680 -0.00635 0.01444 0.01562 0.00506 0.00319 -0.00254 0.00131 -0.00300 -0.00820 -0.00595 0.00038 0.00282 0.01650 -0.00624 -0.00038 0.00422 -0.00526 -0.01152 -0.00639 0.01086 0.02330 0.02748 -0.02185 0.02938 0.02919 -0.03025 0.00325 0.00216 -0.00342 -0.01614 -0.00042 -0.03125 -0.01887 0.13208 -0.02493 -0.00121 -0.00415 -0.00132 -0.00081 -0.05268 -1.72805 0.07723 0.00000 0.00000 0.45930 -0.00001 0.00003 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0.38172 0.03410 -0.04238 0.33007 0.24411 0.12108 -0.60827 0.24513 0.04977 0.29067 0.00624 -0.04266 0.02456 -0.05911 -0.01002 -0.00165 0.00290 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13238 0.85947 0.94593 0.92129 1.23176 1.09762 1.10041 0.45348 0.32160 0.39491 1.13239 0.85935 0.95687 0.88701 1.00894 1.21482 1.21641 0.22534 0.45354 0.45833 1.13254 0.85916 0.97756 0.85089 1.28209 1.03968 1.05356 0.44272 0.27120 0.33342 1.17448 0.81419 0.74524 0.53546 0.88877 0.84993 0.79124 0.06167 0.11095 0.05494 1.17423 0.81416 0.73121 0.63356 0.84681 0.89871 0.95295 0.05849 0.13755 0.22481 1.17425 0.81434 0.72703 0.68314 0.87882 0.90754 0.92625 0.15000 0.19937 0.23502 1.17472 0.81396 0.81440 0.22887 0.86360 0.80104 0.74332 0.10099 0.11684 0.12916 0.51354 0.26362 0.50490 0.26160 0.50448 0.23099 0.50819 0.28122 0.50789 0.26041 0.51001 0.27571 0.48991 0.16671 0.47333 0.15084 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.458838 -0.412987 -0.242812 -0.026874 -0.472472 -0.695753 0.213086 0.222838 0.233494 0.264537 0.210590 0.231693 0.214285 0.343381 0.375831 0.00000 -5.84199100e-01 3.31384842e-01 2.58290760e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4849 0.8423 0.6565 1.8290 -32.9780 -41.6346 -46.2902 3.0131 -2.7439 3.0710 7.3229 -1.3337 -5.9893 3.0131 -2.7439 3.0710 37.5556 -11.7071 1.5066 -8.7050 -11.5172 -6.2047 2.7472 1.2086 -3.3843 3.8830 -656.1461 -174.3891 -153.1050 23.5538 -13.6238 20.3028 7.8503 -4.3123 -0.1464 -160.7002 -163.7907 -51.6295 14.7718 6.4736 2.9723 0 -382.4419048 4.411E-9 2.366E-5 5.4444314,-0.9915637,-4.4528677,2.2401367,-2.0400436,2.2832291 C01 [X(C4H8O3)] -0.5841991 0.3313848 0.2582908 @ 0.000006828 0.000007084 0.000054539 0.000047397 0.000034740 -0.000040582 0.000005454 0.000012102 -0.000024387 -0.000012832 -0.000024660 -0.000053104 0.000040175 0.000010661 0.000024434 -0.000003703 0.000000607 0.000016063 -0.000070405 -0.000040045 0.000049897 0.000005201 -0.000005170 -0.000001049 -0.000000168 -0.000002951 -0.000011598 -0.000003902 -0.000004102 -0.000006655 0.000000739 -0.000003287 -0.000000649 0.000002152 0.000002922 0.000002314 -0.000001028 0.000000723 0.000003532 -0.000011760 0.000017211 -0.000014239 -0.000004146 -0.000005835 0.000001483 96.041 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000092135 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.041 0 1 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23325.inp" -scrdir="/scratch/" chk=000092135-Freq.chk nprocshared=4 mem=3GB #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 000092135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000047 0.018786 0.005873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.459416e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 311.2391774458 86 200 86 28 28 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.886591 0.000000 3.383321 2.319476 0.000000 1.480879 3.694504 2.945082 0.000000 2.380545 2.411622 2.475999 1.535531 0.000000 2.490193 4.944390 4.387142 1.537754 2.556772 0.000000 2.979302 1.401173 1.250370 2.526558 1.517268 3.889295 0.000000 2.129646 4.004211 2.569471 1.110136 2.163165 2.187092 2.643628 0.000000 3.354136 2.906210 2.963660 2.177694 1.107269 2.714941 2.133362 2.600807 0.000000 2.526882 2.469480 3.304089 2.175327 1.102424 2.898513 2.153610 3.072430 1.785347 0.000000 3.453494 5.230435 4.610586 2.194161 2.847013 1.106223 4.160377 2.536918 2.557834 3.342936 0.000000 2.743243 5.071490 4.995483 2.185608 2.803742 1.104699 4.262279 3.106165 2.996629 2.711707 1.795760 0.000000 2.772667 5.837775 5.013783 2.190342 3.516078 1.105939 4.703597 2.542075 3.759776 3.874149 1.785400 1.788241 0.000000 0.990089 4.777145 3.938672 2.034548 3.253454 2.756388 3.780871 2.351303 4.143164 3.493964 3.752009 3.142482 2.633161 0.000000 4.543399 0.996251 2.390274 4.431192 3.276958 5.779212 1.966201 4.561429 3.740642 3.442707 6.053858 5.990414 6.614780 5.351926 0.000000 C4H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;; 4.8879116 1.4548677 1.4051505 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= 1711 NPrTT= 8686 LenC2= 1670 LenP2D= 6248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.76D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.218380705971 -382.289990142517 -0.071609436545 -382.343037356507 -0.053047213990 -381.856176890437 0.486860466069 -382.396717490458 -0.540540600021 -382.437430985751 -0.040713495293 -382.441473744328 -0.004042758577 -382.441910163953 -0.000436419625 -382.441918783730 -0.000008619777 -382.441910012726 0.000008771003 -382.441910038731 -0.000000026004 -382.441910075660 -0.000000036929 -382.441910082149 -0.000000006489 -382.441910086450 -0.000000004301 -382.441910086954 -0.000000000504 -382.441910086958 -0.000000000004 -382.441910086957 0.000000000001 -382.441910087 17 3.807171198486e+02 -1.519737728908e+03 4.453395215265e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7938402. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.38D-15 2.08D-09 XBig12= 5.27D+01 3.59D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 2.72D+01 1.69D+00. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 7.08D-02 4.55D-02. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 2.11D-05 5.64D-04. 21 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 2.43D-09 7.06D-06. 3 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 1.79D-13 5.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 204 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.579 -0.530 49.836 3.324 3.290 46.904 82.531 0.886 86.293 7.007 16.135 87.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT198.900S 2017-06-20T05:22:00.000+02:00 -18.80949 -18.76522 -18.75967 -10.03776 -9.96086 -9.91716 -9.89500 -1.01527 -0.93518 -0.92612 -0.72684 -0.66037 -0.57630 -0.52494 -0.47220 -0.44659 -0.41402 -0.40557 -0.38441 -0.37141 -0.34585 -0.33763 -0.32695 -0.32375 -0.27858 -0.27407 -0.23283 -0.22133 -0.04850 0.03999 0.04076 0.08948 0.10788 0.11775 0.12892 0.13561 0.16207 0.17329 0.17676 0.19208 0.20159 0.22412 0.24944 0.27611 0.28505 0.30759 0.31724 0.34131 0.36042 0.39888 0.41424 0.42151 0.46780 0.48014 0.49247 0.59355 0.64139 0.64583 0.66510 0.71469 0.75263 0.78315 0.80306 0.86795 0.87228 0.87995 0.93226 0.94446 0.97964 1.03520 1.04210 1.06720 1.10865 1.14021 1.24517 1.34960 1.56117 1.65188 1.68594 22.36779 22.49931 22.61973 22.63583 41.44882 41.48600 41.53021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.458853 -0.412981 -0.242820 -0.026718 -0.472702 -0.695763 0.213149 0.222822 0.233536 0.264575 0.210586 0.231678 0.214279 0.343378 0.375833 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O C C C C -0.115475 -0.037148 -0.242820 0.196104 0.025409 -0.039220 0.213149 0.00000 5.80878378e-01 -3.64420551e-01 2.18098106e-01 6.25790271e+01 -5.30333857e-01 4.98357180e+01 3.32394018e+00 3.29038528e+00 4.69037612e+01 -10.9292 -0.0009 -0.0003 0.0005 3.1161 10.7563 47.6514 73.8245 157.9557 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.6404 73.7601 157.9552 233.2040 268.8091 315.7624 359.1856 438.5926 457.7202 514.4303 598.1247 661.1378 821.9034 854.3064 893.0894 943.5752 1043.5485 1065.8422 1084.5705 1112.9728 1181.6693 1249.6986 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