Gaussian 09 GINC-KIMIK2133 CBGUSER 000009005 EM64L-G09RevD.01 16-Apr-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 96.041 0 1 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17OOOCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8444.inp" -scrdir="/scratch/" chk=000009005.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 000009005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R16 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 4 5 4 6 4 7 8 9 10 11 12 13 14 15 16 17 1.4343 1.4216 1.4361 1.4214 1.438 1.4217 1.0969 1.0935 1.0935 1.0943 1.0941 1.0937 1.0934 1.0933 1.0937 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 4 1 1 1 2 2 3 1 1 1 9 9 10 2 2 2 12 12 13 3 3 3 15 15 16 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 2 3 8 3 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 112.4511 112.5011 113.2574 111.4967 112.6449 108.3612 110.8446 106.111 107.0326 108.0841 111.5046 110.5443 108.1299 108.3666 110.105 110.7885 107.9992 111.6496 108.128 110.0371 108.1129 108.2795 110.6504 110.5411 108.4398 108.6434 110.2153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 4 4 4 7 7 7 4 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 4 4 4 6 6 6 4 4 4 7 7 7 2 3 8 9 10 11 1 3 8 12 13 14 1 2 8 15 16 17 -58.1248 176.517 58.2961 -176.2455 65.0369 -57.7975 -60.928 65.4239 -178.7131 -61.969 179.7837 61.055 -58.5511 175.737 60.447 -176.4096 64.8736 -57.5087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1922 LenP2D= 7119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.48D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.01118 0.01225 0.01252 0.01326 0.01405 0.08573 0.09237 0.10064 0.10137 0.10335 0.10651 0.10708 0.10772 0.11017 0.13416 0.15393 0.15988 0.16000 0.16007 0.16032 0.16069 0.16212 0.16791 0.20300 0.21409 0.22879 0.25039 0.26951 0.32860 0.34219 0.34265 0.34335 0.34379 0.34388 0.34405 0.34412 0.34442 0.34981 0.36888 0.39744 0.41376 0.42393 0.43374 0.44934 RFO step: Lambda=-6.54532695D-08. 1 2 0.00102633 0.00000065 0.00000059 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 2.77101 2.77769 2.69187 2.79805 2.70443 2.77918 2.10583 2.08015 2.09021 2.09770 2.08361 2.07961 2.08801 2.07972 2.08514 2.09760 1.96679 1.99944 1.99092 1.97155 1.86465 1.91822 1.90882 1.83581 1.96700 1.84724 1.93993 1.94156 1.91985 1.91143 1.90323 1.92359 1.83179 1.93119 1.93090 1.91557 1.92959 1.84177 1.93413 1.93518 1.92912 1.91114 1.91162 -1.20438 2.97920 0.83986 -3.12466 1.07456 -1.04992 -1.14137 0.93279 3.04958 -1.25281 2.95092 0.86911 -1.06700 3.07685 1.04152 -3.04650 1.14801 -0.97875 -0.00013 0.00005 0.00005 0.00001 0.00003 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00038 0.00009 -0.00002 -0.00009 0.00001 0.00004 0.00005 -0.00004 0.00002 0.00004 0.00002 0.00000 0.00005 -0.00001 0.00002 0.00003 0.00016 0.00012 0.00008 0.00000 -0.00004 0.00023 -0.00007 -0.00021 0.00010 -0.00009 -0.00011 -0.00004 0.00017 0.00014 -0.00007 -0.00001 -0.00003 0.00000 0.00016 -0.00013 0.00002 -0.00010 -0.00004 -0.00001 0.00015 0.00007 -0.00007 -0.00063 -0.00051 -0.00074 0.00037 0.00028 0.00047 -0.00037 -0.00047 -0.00051 -0.00083 -0.00099 -0.00100 0.00041 0.00047 0.00072 -0.00017 -0.00027 -0.00015 -0.00025 0.00005 0.00022 0.00001 0.00012 0.00008 -0.00001 -0.00002 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00005 0.00008 0.00007 -0.00002 0.00005 -0.00001 -0.00017 -0.00004 -0.00002 -0.00006 0.00000 0.00003 0.00008 0.00001 0.00007 0.00006 -0.00008 0.00001 -0.00007 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00003 -0.00006 -0.00021 -0.00003 0.00081 0.00084 0.00079 0.00041 0.00058 0.00039 -0.00065 -0.00060 -0.00059 0.00052 0.00035 0.00044 -0.00034 -0.00034 -0.00036 -0.00063 0.00014 0.00021 -0.00008 0.00012 0.00011 0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00014 0.00013 0.00013 0.00009 0.00002 0.00021 -0.00003 -0.00022 -0.00007 -0.00012 -0.00012 -0.00010 0.00017 0.00017 0.00002 0.00000 0.00003 0.00006 0.00008 -0.00012 -0.00005 -0.00008 -0.00004 -0.00003 0.00013 0.00005 -0.00004 -0.00069 -0.00073 -0.00077 0.00119 0.00112 0.00126 0.00004 0.00011 -0.00012 -0.00148 -0.00160 -0.00159 0.00093 0.00082 0.00116 -0.00051 -0.00060 -0.00051 2.77039 2.77782 2.69208 2.79797 2.70455 2.77929 2.10587 2.08009 2.09021 2.09769 2.08361 2.07959 2.08805 2.07971 2.08513 2.09760 1.96693 1.99957 1.99105 1.97164 1.86468 1.91842 1.90879 1.83559 1.96693 1.84712 1.93981 1.94146 1.92002 1.91160 1.90325 1.92360 1.83182 1.93125 1.93098 1.91545 1.92954 1.84169 1.93410 1.93515 1.92925 1.91119 1.91158 -1.20507 2.97848 0.83909 -3.12347 1.07568 -1.04866 -1.14133 0.93289 3.04946 -1.25429 2.94933 0.86753 -1.06607 3.07767 1.04268 -3.04701 1.14741 -0.97926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000023 0.003260 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074545e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 4 5 4 6 4 7 8 9 10 11 12 13 14 15 16 17 1.4664 1.4699 1.4245 1.4807 1.4311 1.4707 1.1144 1.1008 1.1061 1.1101 1.1026 1.1005 1.1049 1.1005 1.1034 1.11 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 4 4 4 1 1 1 2 2 3 1 1 1 9 9 10 2 2 2 12 12 13 3 3 3 15 15 16 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 2 3 8 3 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 112.6886 114.5595 114.0711 112.9613 106.8368 109.9057 109.3673 105.1844 112.7009 105.8393 111.1498 111.2434 109.9995 109.517 109.0472 110.2137 104.9539 110.6493 110.6325 109.7539 110.5574 105.5257 110.8176 110.8775 110.5306 109.5001 109.5278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 4 4 4 7 7 7 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 4 4 4 6 6 6 4 4 4 7 7 2 3 8 9 10 11 1 3 8 12 13 14 1 2 8 15 16 -69.006 170.6957 48.1205 -179.0296 61.5677 -60.1557 -65.3955 53.4447 174.7279 -71.7808 169.0755 49.7966 -61.1347 176.2903 59.6749 -174.5516 65.7761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 96.041 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17OOOCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.372575 0.000000 2.390225 2.366420 0.000000 1.434268 1.436105 1.438005 0.000000 1.421568 2.815060 3.656953 2.373873 0.000000 2.842656 1.421419 2.876026 2.375974 3.388551 0.000000 2.857432 3.647750 1.421742 2.388258 4.152834 4.205299 0.000000 2.061932 2.034683 2.048217 1.096927 2.601396 3.289544 2.615425 0.000000 2.044937 3.824073 4.430780 3.304242 1.093536 4.170693 4.725555 3.573752 0.000000 2.087162 2.541037 4.037856 2.696569 1.093492 2.924685 4.824712 3.046980 1.770799 0.000000 2.076078 3.159514 3.948681 2.626312 1.094275 4.076932 4.307087 2.372675 1.774082 1.793263 0.000000 3.259533 2.078774 2.570567 2.664100 4.138276 1.094066 3.883078 3.644130 4.869209 3.866108 4.826131 0.000000 3.823262 2.043840 3.844640 3.306606 4.114797 1.093671 5.222484 4.073350 4.898886 3.415292 4.742666 1.771351 0.000000 2.538482 2.088727 3.315397 2.669430 2.940867 1.093419 4.449246 3.641277 3.494724 2.453811 3.842839 1.792289 1.770659 0.000000 3.865228 4.410220 2.047369 3.316811 5.207124 4.810301 1.093297 3.579849 5.758433 5.826507 5.395887 4.262796 5.783181 5.136645 0.000000 2.579862 4.028550 2.077097 2.699355 3.879379 4.414123 1.093715 3.067753 4.214403 4.664744 4.168274 4.161581 5.494768 4.387435 1.774250 0.000000 3.195167 3.945686 2.076152 2.640924 4.258175 4.799979 1.094225 2.390973 4.875607 5.011222 4.129366 4.638040 5.762304 5.093911 1.776934 1.794610 0.000000 3.2430181 2.2437145 1.5182902 -9.93279 -9.92323 -1.01273 -0.94064 -0.93315 -0.67819 -0.63031 -0.62044 -0.54173 -0.47273 -0.46885 -0.46415 -0.40902 -0.39442 -0.38433 -0.38067 -0.37295 -0.35744 -0.30679 -0.28077 -0.26591 -0.22929 -0.22672 -0.21628 0.05736 0.07363 0.08738 0.10234 0.11842 0.12876 0.14409 0.15652 0.15904 0.17004 0.17528 0.18327 0.19377 0.20807 0.21532 0.22361 0.23746 0.25202 0.25948 0.27148 0.30247 0.31674 0.32961 0.34573 0.36920 0.38129 0.42626 0.46238 0.59343 0.67512 0.70316 0.72160 0.75653 0.77995 0.87096 0.88424 0.88967 0.90618 0.93662 0.98385 1.02270 1.04548 1.06317 1.07157 1.07842 1.12378 1.13008 1.14822 1.17932 1.20741 1.30578 1.62503 1.67753 1.82066 22.41741 22.52550 22.53848 22.55622 41.50290 41.52042 41.57097 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 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 -18.77455 -18.77270 -18.77168 -10.04039 -9.93848 -9.93279 -9.92323 -1.01273 -0.94064 -0.93315 -0.67819 -0.63031 -0.62044 -0.54173 -0.47273 -0.46885 -0.46415 -0.40902 -0.39442 -0.38433 -0.38067 -0.37295 -0.35744 -0.30679 -0.28077 -0.26591 -0.22929 -0.22672 -0.21628 0.05736 0.07363 0.08738 0.10234 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-0.02000 -0.00182 0.02855 0.00005 -0.00008 -0.00006 -0.00017 -0.00004 -0.00054 -0.00006 0.00896 0.01920 -0.00516 -0.05000 -0.02745 0.10314 0.07265 0.00496 0.08111 -0.06408 0.10079 -0.11119 -0.09861 -0.04984 -0.04155 0.11817 -0.01936 0.09310 -0.00733 -0.00871 -0.06666 0.10275 0.00444 -0.02126 0.03066 0.01802 -0.01569 0.03022 -0.01655 0.02799 0.02974 -0.05325 0.05317 0.05541 -0.09920 -0.02492 0.06899 0.00413 0.00435 -0.02596 0.04365 0.01913 0.03433 0.01429 0.07098 -0.01891 0.02356 0.01028 -0.07948 0.07038 -0.14747 0.07419 0.01066 -0.10072 -0.03887 0.10588 0.06821 -0.10918 -0.43270 -0.07681 0.07408 -0.00367 -0.59713 0.41449 -0.74043 -0.48311 -0.12071 0.31306 -0.28958 0.51155 -0.33825 0.18517 0.16626 0.13181 0.15537 -0.03639 0.01538 0.01952 -0.01106 0.00952 -0.00683 0.00559 0.00552 0.00001 -0.00056 0.00009 -0.00082 0.00023 0.00419 0.00002 -0.00115 -0.00284 -0.00377 0.00334 -0.00129 0.01145 0.03195 -0.00349 0.04078 -0.03050 0.06361 -0.07818 -0.05452 -0.02656 -0.01776 0.07585 -0.01758 0.11961 0.00032 0.01919 -0.10034 0.15737 -0.18690 0.08279 0.37971 0.43473 -1.01356 0.51575 -0.43208 0.48822 0.53190 -0.42225 0.47319 0.55644 -1.38906 -0.21332 0.81007 -0.15127 -0.04595 -0.15116 0.13649 0.10307 0.26402 0.05467 0.40027 0.00177 0.11166 0.09139 -0.18448 0.26488 -0.45284 -0.22258 0.20400 -0.04453 -0.35127 0.73036 -0.87077 0.36001 0.79313 -0.42611 -0.69134 -0.05871 1.38115 -0.62712 0.80603 0.89319 -0.02041 -0.43885 0.41541 -0.88301 0.65271 0.53523 -0.06381 0.22222 -0.05035 -0.20226 -0.01046 -0.12742 0.10654 -0.09251 -0.02816 -0.01387 0.02396 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 16 H 1S 2S 17 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 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|16 H 1S|2S|17 H 1S|2S 1.13229 0.85946 0.93996 0.88158 1.12112 1.12567 1.20509 0.29961 0.29368 0.39868 1.13234 0.85940 0.94669 0.88062 1.16354 1.15778 1.11873 0.34708 0.31868 0.32246 1.13231 0.85942 0.94343 0.88319 0.96390 1.14361 1.33600 0.14638 0.38326 0.46085 1.17463 0.81405 0.77637 0.45653 0.76061 0.77133 0.90285 0.02624 0.08902 0.15530 1.17428 0.81435 0.74930 0.65134 0.80546 0.91841 0.94488 0.09852 0.16947 0.18873 1.17425 0.81435 0.74637 0.65896 0.96131 0.92409 0.79110 0.20776 0.17280 0.09359 1.17428 0.81435 0.74965 0.65327 0.81912 0.87772 0.97265 0.11181 0.15058 0.18934 0.52496 0.26685 0.51696 0.24929 0.51726 0.24851 0.51865 0.27283 0.51542 0.23894 0.51798 0.25258 0.51817 0.26141 0.51691 0.24942 0.51595 0.24173 0.51966 0.28067 0.2851 -1.7850 0.1491 1.8137 -36.7866 -42.0437 -44.3481 0.6544 2.0307 3.9535 4.2729 -0.9842 -3.2887 0.6544 2.0307 3.9535 -11.6339 2.7178 -3.1393 9.5149 -2.8246 4.2728 -2.7462 -1.1896 2.6134 1.4609 -533.6859 -373.0089 -109.9063 -0.9715 -6.5651 -5.6753 -7.3327 -1.5247 -6.8247 -151.0333 -117.3083 -82.9536 -1.3460 1.9166 -2.0402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17OOOCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.410199 0.000000 2.326795 2.330094 0.000000 1.466358 1.424478 1.431120 0.000000 1.469889 2.997998 3.657005 2.444083 0.000000 2.990773 1.480665 2.791644 2.444343 3.761359 0.000000 2.825546 3.671151 1.470677 2.434727 4.118310 4.199417 0.000000 2.122429 2.025460 2.126222 1.114360 2.619375 3.360330 2.742730 0.000000 2.062886 3.958467 4.383680 3.357566 1.100766 4.476776 4.651203 3.625690 0.000000 2.134770 2.725581 4.068686 2.737279 1.106094 3.404230 4.833613 2.964543 1.807750 0.000000 2.138972 3.430947 3.965804 2.729471 1.110057 4.493689 4.235121 2.428522 1.805648 1.804734 0.000000 3.552220 2.129854 2.591474 2.816308 4.584004 1.102598 3.982943 3.742348 5.285756 4.388975 5.256172 0.000000 3.868091 2.060184 3.823532 3.326881 4.348433 1.100481 5.257952 4.083135 5.067404 3.730725 5.063326 1.811603 0.000000 2.625474 2.137081 3.028914 2.661118 3.394616 1.104927 4.236320 3.694320 3.873364 3.124372 4.317725 1.805576 1.812698 0.000000 3.814594 4.385289 2.059262 3.332880 5.172340 4.701192 1.100543 3.691088 5.674284 5.839771 5.332280 4.233105 5.754352 4.792276 0.000000 2.546175 4.071003 2.129281 2.765996 3.803394 4.474850 1.103408 3.188892 4.087957 4.655961 4.025432 4.400337 5.557339 4.234017 1.811205 0.000000 3.212943 3.990938 2.135067 2.696806 4.239277 4.831936 1.110001 2.530677 4.849853 5.000528 4.060737 4.716410 5.819714 4.979704 1.805231 1.807876 0.000000 2.8313248 2.3557270 1.4767755 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1923 LenP2D= 7090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 6.39D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -383.440359151309 -383.472534176372 -0.032175025063 -383.565435053971 -0.092900877599 -383.568860272046 -0.003425218075 -383.570393652556 -0.001533380510 -383.570434030750 -0.000040378193 -383.570437796078 -0.000003765329 -383.570438442561 -0.000000646482 -383.570528479959 -0.000090037398 -383.570528536423 -0.000000056463 -383.570528529890 0.000000006533 -383.570528545416 -0.000000015527 -383.570528545641 -0.000000000225 -383.570528545647 -0.000000000005 -383.570528545648 -0.000000000001 -383.570528546 15 3.822884852147e+02 -1.596320315668e+03 4.821546256013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9348178. IVT= 44144 IEndB= 44144 NGot= 4160749568 MDV= 4152318865 LenX= 4152318865 LenY= 4152310324 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12155754e-01 -7.02260423e-01 5.86463191e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.025062463 0.007682281 0.026073995 -0.014684219 -0.011833576 -0.021932181 0.028645278 0.017253811 0.010228883 -0.002538024 0.007818685 -0.019496586 0.014798310 -0.012817933 -0.002015710 0.008981856 0.018296913 0.020102274 -0.014469718 -0.010999840 0.006457569 0.003700366 -0.002923313 -0.013486747 -0.001853682 -0.003938577 0.004872873 0.006850609 0.004529055 -0.003572958 0.001857123 -0.003000886 -0.010866128 -0.005246483 0.002187542 0.005351105 0.003841060 0.002745460 -0.004891451 0.001277198 -0.005377588 0.007754185 -0.002827311 0.005746528 0.000451122 -0.000104831 -0.007827763 0.003574925 -0.003165073 -0.007540799 -0.008605168 0.028645278 0.011171422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -383.580715192064 -383.580723546277 -0.000008354213 -383.580723262509 0.000000283769 -383.580723631333 -0.000000368824 -383.580723633788 -0.000000002455 -383.580723634162 -0.000000000374 -383.580723634187 -0.000000000025 -383.580723634188 0.000000000000 -383.580723634 8 3.818540600502e+02 -1.585382869784e+03 4.771375226922e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9347259. IVT= 44144 IEndB= 44144 NGot= 4160749568 MDV= 4152318865 LenX= 4152318865 LenY= 4152310324 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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|16 H 1S|2S|17 H 1S|2S 1.13242 0.85934 0.94729 0.89871 1.14751 1.09081 1.16943 0.35689 0.27753 0.39911 1.13239 0.85936 0.94886 0.88421 1.18303 1.12273 1.11330 0.38082 0.29767 0.34001 1.13237 0.85938 0.94594 0.89448 0.97340 1.14376 1.30627 0.17123 0.39537 0.44940 1.17468 0.81410 0.77937 0.45653 0.75245 0.76606 0.90008 0.03889 0.07546 0.16796 1.17436 0.81436 0.74795 0.66625 0.82330 0.87759 0.92977 0.12427 0.15823 0.18854 1.17436 0.81434 0.74799 0.67407 0.96027 0.89356 0.77588 0.20599 0.16664 0.10307 1.17437 0.81436 0.74930 0.66768 0.79400 0.87277 0.96220 0.11093 0.15543 0.19309 0.51611 0.27673 0.51365 0.25351 0.51141 0.25524 0.51232 0.28280 0.51158 0.24384 0.51466 0.26272 0.51064 0.25786 0.51385 0.25547 0.51057 0.24358 0.51278 0.28716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C H H H H H H H H H H -0.279039 -0.262385 -0.271590 0.074449 -0.504621 -0.516178 -0.494133 0.207160 0.232839 0.233351 0.204875 0.244580 0.222620 0.231497 0.230673 0.245849 0.200052 0.00000 1.54032820e-03 -6.73980373e-01 -2.15263401e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0039 -1.7131 -0.0547 1.7140 -37.2972 -40.8378 -43.7824 0.5343 1.8498 4.1571 3.3419 -0.1986 -3.1433 0.5343 1.8498 4.1571 -14.4677 2.2364 -4.4371 8.2215 -2.8677 3.5448 -3.4241 -1.3106 2.9882 2.2370 -505.4090 -425.8168 -114.2005 -1.4967 -2.4361 -8.4747 -14.0719 5.1842 -14.9716 -154.2636 -112.6385 -93.6530 -2.7113 4.5481 -2.4436 0 -383.5807236 7.818E-9 4.208E-5 2.4846324,-0.147685,-2.3369474,0.397272,1.3753148,3.0907001 C01 [X(C4H10O3)] 0.0015403 -0.6739804 -0.0215263 @ -0.000056755 0.000144484 -0.000043446 0.000029581 0.000035883 -0.000023391 0.000009273 0.000040186 -0.000023945 0.000024736 -0.000169288 0.000096050 0.000056975 -0.000076292 -0.000036551 0.000015516 0.000023257 0.000008681 -0.000064568 -0.000043104 0.000027248 -0.000002432 0.000010666 -0.000007186 -0.000022883 0.000010522 -0.000001692 -0.000014327 -0.000000366 0.000007344 -0.000011133 0.000014295 0.000008457 0.000010528 -0.000007026 -0.000007890 0.000001660 -0.000017229 -0.000006799 0.000002043 -0.000000827 -0.000002207 0.000012220 0.000010016 0.000000732 0.000006320 0.000012758 -0.000006402 0.000003245 0.000012066 0.000010997 96.041 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17OOOCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000009005 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 96.041 0 1 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17OOOCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20392.inp" -scrdir="/scratch/" chk=000009005-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 000009005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000152 0.000043 0.011765 0.004331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.124555e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 342.8105642998 90 208 90 29 29 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17OOOCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.410199 0.000000 2.326794 2.330094 0.000000 1.466358 1.424478 1.431119 0.000000 1.469890 2.997999 3.657005 2.444083 0.000000 2.990772 1.480665 2.791644 2.444343 3.761360 0.000000 2.825546 3.671152 1.470678 2.434727 4.118311 4.199417 0.000000 2.122429 2.025460 2.126222 1.114360 2.619375 3.360330 2.742730 0.000000 2.062886 3.958467 4.383680 3.357566 1.100766 4.476777 4.651203 3.625690 0.000000 2.134770 2.725581 4.068686 2.737280 1.106094 3.404230 4.833613 2.964543 1.807751 0.000000 2.138972 3.430947 3.965804 2.729472 1.110057 4.493689 4.235121 2.428522 1.805647 1.804734 0.000000 3.552219 2.129854 2.591474 2.816308 4.584004 1.102597 3.982944 3.742347 5.285755 4.388974 5.256172 0.000000 3.868091 2.060184 3.823532 3.326881 4.348433 1.100481 5.257953 4.083136 5.067404 3.730725 5.063327 1.811603 0.000000 2.625474 2.137082 3.028914 2.661118 3.394616 1.104928 4.236321 3.694321 3.873364 3.124372 4.317725 1.805576 1.812698 0.000000 3.814593 4.385289 2.059262 3.332880 5.172340 4.701191 1.100542 3.691088 5.674283 5.839771 5.332280 4.233105 5.754351 4.792276 0.000000 2.546174 4.071003 2.129281 2.765996 3.803394 4.474850 1.103408 3.188892 4.087956 4.655961 4.025431 4.400337 5.557339 4.234018 1.811205 0.000000 3.212943 3.990938 2.135067 2.696806 4.239277 4.831935 1.110001 2.530677 4.849853 5.000528 4.060737 4.716410 5.819714 4.979704 1.805231 1.807876 0.000000 C4H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17OOOCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 2.8313249 2.3557269 1.4767755 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= 1953 NPrTT= 9768 LenC2= 1923 LenP2D= 7090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 6.39D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -383.457420301568 -383.484790771052 -0.027370469484 -383.575036612427 -0.090245841375 -383.578757337962 -0.003720725535 -383.580577041150 -0.001819703188 -383.580659505031 -0.000082463881 -383.580665191802 -0.000005686771 -383.580666338884 -0.000001147082 -383.580720248621 -0.000053909737 -383.580720320067 -0.000000071447 -383.580720330291 -0.000000010224 -383.580720354194 -0.000000023903 -383.580720354387 -0.000000000193 -383.580720354418 -0.000000000031 -383.580720354419 -0.000000000001 -383.580720354 15 3.818540647807e+02 -1.585382818561e+03 4.771374691259e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9347411. IVT= 44296 IEndB= 44296 NGot= 2818572288 MDV= 2810141433 LenX= 2810141433 LenY= 2810132892 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9342556. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.28D-15 1.85D-09 XBig12= 4.66D+01 1.57D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.28D-15 1.85D-09 XBig12= 8.29D+00 5.51D-01. 51 vectors produced by pass 2 Test12= 3.28D-15 1.85D-09 XBig12= 3.33D-02 3.25D-02. 51 vectors produced by pass 3 Test12= 3.28D-15 1.85D-09 XBig12= 3.36D-06 2.13D-04. 23 vectors produced by pass 4 Test12= 3.28D-15 1.85D-09 XBig12= 1.27D-10 1.30D-06. 3 vectors produced by pass 5 Test12= 3.28D-15 1.85D-09 XBig12= 5.00D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 230 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 61.808 -0.112 58.473 -0.335 1.165 46.207 85.510 -0.186 84.425 2.522 0.153 74.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT203.900S 2017-04-16T21:49:18.000+02:00 -18.77075 -18.76933 -18.76815 -10.03721 -9.93859 -9.93661 -9.92682 -0.99573 -0.91698 -0.91219 -0.66533 -0.62320 -0.61790 -0.53496 -0.46488 -0.45534 -0.44960 -0.39350 -0.38812 -0.37651 -0.37132 -0.36720 -0.35306 -0.30249 -0.27995 -0.26654 -0.22637 -0.22213 -0.21593 0.05055 0.06255 0.07077 0.10285 0.11422 0.12279 0.13519 0.14911 0.15673 0.17054 0.17321 0.18236 0.18536 0.20503 0.21815 0.22318 0.23383 0.25154 0.25653 0.27069 0.28901 0.30958 0.31243 0.32580 0.34881 0.37194 0.42144 0.45578 0.59938 0.67918 0.69640 0.71873 0.74889 0.79113 0.86618 0.87047 0.87930 0.90096 0.92777 0.96977 1.02435 1.05333 1.05549 1.06943 1.08294 1.09793 1.11508 1.12511 1.17346 1.20692 1.28779 1.61289 1.66917 1.81904 22.39857 22.51494 22.52736 22.55330 41.49915 41.51654 41.57190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C H H H H H H H H H H -0.278983 -0.262345 -0.271536 0.074235 -0.504570 -0.516068 -0.494132 0.207171 0.232842 0.233312 0.204855 0.244555 0.222603 0.231487 0.230674 0.245849 0.200051 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 -0.278983 -0.262345 -0.271536 0.281407 0.166438 0.182577 0.182442 0.00000 -5.01086976e-02 6.71139102e-01 -4.04809565e-02 6.18084908e+01 -1.12128111e-01 5.84727636e+01 -3.35202412e-01 1.16477057e+00 4.62066878e+01 -18.2116 -0.0005 -0.0004 0.0006 4.7071 14.4662 91.3410 101.1083 112.6841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.3378 101.0862 112.6087 138.1595 153.0871 166.0701 233.6201 271.8522 310.8994 460.0029 508.1788 625.6397 864.8912 876.0845 935.8382 995.3429 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