Gaussian 09 GINC-KIMIK2125 CBGUSER 000069389 EM64L-G09RevD.01 3-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 64.04220000000001 0 1 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3/rA:13OCCC3C3HHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s3;s3;s4;s1;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15237.inp" -scrdir="/scratch/" chk=000069389.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 000069389 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 2 2 3 3 4 4 5 5 3 11 3 4 6 7 8 9 5 10 12 13 1.4218 0.9725 1.5241 1.5019 1.0956 1.0971 1.0949 1.0945 1.3378 1.0869 1.0844 1.0843 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 3 3 3 3 4 4 6 1 1 1 2 2 8 2 2 5 4 4 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 11 4 6 7 6 7 7 2 8 9 8 9 9 5 10 10 12 13 13 107.5245 111.7841 109.5803 109.1715 109.023 109.9288 107.2449 109.6679 108.1097 108.6977 111.211 110.8757 108.1961 124.0413 117.2919 118.6647 120.4121 121.5745 118.0133 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 11 11 11 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 2 2 10 10 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 2 8 9 1 8 9 1 8 9 1 8 9 5 10 5 10 5 10 12 13 12 13 -59.9146 178.6771 61.4491 -58.4823 61.0422 -178.5264 -179.4605 -59.936 60.4954 63.3589 -177.1165 -56.6852 117.624 -62.9169 -121.0747 58.3845 -3.7805 175.6787 179.7412 -0.3434 0.2889 -179.7956 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 63 100 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1070 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.23D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00346 0.00886 0.01659 0.02882 0.02961 0.04147 0.05152 0.05337 0.06032 0.09709 0.12169 0.13056 0.14132 0.15859 0.15979 0.16018 0.17304 0.21384 0.22033 0.22577 0.29800 0.32449 0.33939 0.34134 0.34364 0.34453 0.35137 0.35451 0.35514 0.42523 0.52581 0.58989 RFO step: Lambda=-5.32655568D-08. 1 2 3 0.00168556 0.00000136 0.00000000 0.00000128 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 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 D16 D17 D18 D19 D20 D21 D22 2.77503 1.87182 2.92168 2.86253 2.10032 2.09583 2.08620 2.10062 2.56270 2.08084 2.07033 2.07424 1.90324 1.98142 1.86966 1.92096 1.91205 1.91713 1.85803 1.98178 1.82134 1.93154 1.92731 1.90917 1.88935 2.18411 2.01925 2.07982 2.12288 2.12359 2.03671 -0.80972 -2.90934 1.34514 -1.00242 1.03616 3.11373 -3.11548 -1.07690 1.00067 1.15451 -3.09010 -1.01253 2.27384 -0.86896 -1.92025 1.22014 0.11482 -3.02798 3.13068 -0.01059 -0.00967 3.13225 -0.00008 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00043 0.00004 0.00024 0.00003 -0.00005 -0.00008 0.00001 0.00009 0.00001 -0.00002 0.00000 0.00000 0.00008 -0.00027 -0.00023 0.00017 0.00017 -0.00007 0.00027 0.00009 0.00001 0.00005 0.00000 -0.00012 -0.00003 -0.00011 -0.00003 0.00014 0.00002 -0.00005 0.00004 0.00083 0.00077 0.00077 0.00131 0.00138 0.00128 0.00144 0.00151 0.00140 0.00116 0.00123 0.00112 -0.00105 -0.00093 -0.00141 -0.00129 -0.00103 -0.00091 0.00010 0.00049 -0.00003 0.00037 -0.00005 -0.00003 0.00008 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00003 -0.00014 -0.00019 0.00009 0.00012 0.00008 0.00011 0.00022 0.00006 -0.00024 -0.00019 0.00005 -0.00003 0.00005 -0.00002 0.00006 -0.00002 -0.00004 0.00155 0.00164 0.00143 -0.00013 0.00006 -0.00015 -0.00017 0.00002 -0.00019 -0.00009 0.00010 -0.00010 -0.00146 -0.00082 -0.00155 -0.00091 -0.00133 -0.00070 0.00079 0.00000 0.00013 -0.00066 -0.00048 0.00000 0.00033 0.00001 -0.00005 -0.00007 0.00003 0.00008 -0.00001 0.00000 0.00000 0.00003 0.00012 -0.00024 -0.00037 -0.00001 0.00026 0.00006 0.00035 0.00020 0.00024 0.00011 -0.00024 -0.00031 0.00002 -0.00013 0.00001 0.00012 0.00008 -0.00007 -0.00001 0.00238 0.00241 0.00220 0.00118 0.00144 0.00113 0.00127 0.00153 0.00122 0.00107 0.00133 0.00102 -0.00251 -0.00175 -0.00296 -0.00220 -0.00236 -0.00160 0.00089 0.00049 0.00010 -0.00029 2.77454 1.87182 2.92201 2.86254 2.10027 2.09576 2.08623 2.10070 2.56269 2.08084 2.07033 2.07427 1.90337 1.98117 1.86929 1.92095 1.91230 1.91718 1.85838 1.98198 1.82158 1.93165 1.92707 1.90886 1.88937 2.18398 2.01927 2.07994 2.12296 2.12351 2.03671 -0.80734 -2.90693 1.34735 -1.00124 1.03760 3.11486 -3.11421 -1.07537 1.00189 1.15558 -3.08877 -1.01151 2.27134 -0.87070 -1.92321 1.21794 0.11246 -3.02958 3.13157 -0.01010 -0.00956 3.13196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.006990 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777729e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 2 2 3 3 4 4 5 5 3 11 3 4 6 7 8 9 5 10 12 13 1.4685 0.9905 1.5461 1.5148 1.1114 1.1091 1.104 1.1116 1.3561 1.1011 1.0956 1.0976 -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 3 3 3 3 4 4 6 1 1 1 2 2 8 2 2 5 4 4 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 11 4 6 7 6 7 7 2 8 9 8 9 9 5 10 10 12 13 13 109.0479 113.5268 107.1239 110.0629 109.5523 109.8432 106.4571 113.5476 104.3552 110.6688 110.4267 109.3874 108.2519 125.1403 115.6946 119.165 121.6323 121.6726 116.6951 -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 11 11 11 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 2 2 10 1 1 1 2 2 2 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 3 3 4 4 4 4 4 4 5 5 5 2 8 9 1 8 9 1 8 9 1 8 9 5 10 5 10 5 10 12 13 12 -46.3936 -166.6926 77.071 -57.4344 59.3674 178.4035 -178.5038 -61.7019 57.3342 66.1485 -177.0497 -58.0136 130.2816 -49.7875 -110.022 69.9089 6.5789 -173.4902 179.3748 -0.6068 -0.5539 -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 64.04220000000001 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3/rA:13OCCC3C3HHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s3;s3;s4;s1;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 2.409001 0.000000 1.421808 1.524148 0.000000 2.887761 1.501881 2.505531 0.000000 3.529108 2.508912 3.552282 1.337755 0.000000 3.352330 1.095586 2.154659 2.128053 3.207442 0.000000 2.684336 1.097056 2.150527 2.140651 2.626757 1.765354 0.000000 2.046460 2.174682 1.094857 2.783356 3.992730 2.506796 3.070671 0.000000 2.053619 2.170252 1.094545 3.457028 4.456607 2.505219 2.475616 1.773463 0.000000 3.348072 2.221270 2.876640 1.086917 2.089480 2.552260 3.101656 2.722615 3.885788 0.000000 0.972473 2.558851 1.949339 3.159627 3.535680 3.555459 2.411986 2.845205 2.298304 3.864448 0.000000 4.310040 3.491459 4.433868 2.105795 1.084447 4.107969 3.707505 4.707887 5.410572 2.408171 4.404239 0.000000 3.692997 2.764928 3.839894 2.117650 1.084337 3.519083 2.425550 4.518202 4.576691 3.068370 3.405024 1.859140 0.000000 9.5185372 3.2332884 2.7393054 -0.94016 -0.72545 -0.65520 -0.57068 -0.50414 -0.44958 -0.41750 -0.39708 -0.39561 -0.35363 -0.31907 -0.30211 -0.27066 -0.22365 -0.21201 -0.01529 0.05207 0.10258 0.11460 0.12882 0.13446 0.15768 0.16714 0.17818 0.20504 0.21834 0.22663 0.26637 0.28730 0.30470 0.31917 0.33277 0.34250 0.36519 0.38964 0.41455 0.42603 0.45976 0.55289 0.59861 0.64761 0.67065 0.78993 0.82804 0.85207 0.92106 0.94286 0.99321 1.02025 1.09191 1.10806 1.13239 1.20058 1.26522 1.36762 1.63723 22.38542 22.51636 22.64192 22.70286 41.49043 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 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 -18.74984 -9.93874 -9.89911 -9.89797 -9.88331 -0.94016 -0.72545 -0.65520 -0.57068 -0.50414 -0.44958 -0.41750 -0.39708 -0.39561 -0.35363 -0.31907 -0.30211 -0.27066 -0.22365 -0.21201 -0.01529 0.05207 0.10258 0.11460 0.12882 0.13446 0.15768 0.16714 0.17818 0.20504 0.21834 0.22663 0.26637 0.28730 0.30470 0.31917 0.33277 0.34250 0.36519 0.38964 0.41455 0.42603 0.45976 0.55289 0.59861 0.64761 0.67065 0.78993 0.82804 0.85207 0.92106 0.94286 0.99321 1.02025 1.09191 1.10806 1.13239 1.20058 1.26522 1.36762 1.63723 22.38542 22.51636 22.64192 22.70286 41.49043 0.58056 0.00000 0.00000 0.00000 0.00000 -0.12478 0.02609 -0.02808 0.01733 -0.00754 -0.01566 -0.02143 -0.00838 0.01856 -0.01388 -0.00051 -0.01433 -0.04086 0.00984 -0.00025 -0.00433 0.04967 0.02657 0.01484 0.00405 -0.01275 0.00456 -0.00186 0.00182 -0.00412 0.01433 0.00152 0.00868 0.00268 0.00507 0.00265 0.02357 -0.00382 0.01248 0.01105 0.00928 0.00555 -0.01332 0.00056 -0.00248 0.01485 0.00510 -0.00590 0.00254 0.02148 0.00742 0.02087 -0.04619 -0.02834 0.02557 0.00528 -0.02521 -0.00760 0.00490 -0.00650 0.13651 -0.00189 -0.00355 -0.00035 -0.00018 -1.73059 0.45929 0.00003 0.00001 0.00002 -0.00001 -0.16584 0.03487 -0.03754 0.02318 -0.01012 -0.02110 -0.02873 -0.01118 0.02502 -0.01858 -0.00068 -0.01921 -0.05481 0.01328 -0.00052 -0.00597 0.06589 0.03473 0.01996 0.00484 -0.01622 0.00657 -0.00240 0.00285 -0.00602 0.01839 0.00159 0.01251 0.00351 0.00736 0.00334 0.03311 -0.00640 0.01888 0.01490 0.01384 0.00755 -0.01712 0.00030 -0.00328 0.02233 0.00571 -0.00780 0.00550 0.03355 0.01267 0.02967 -0.07056 -0.04376 0.04051 0.00912 -0.04113 -0.01234 0.00764 -0.01059 0.23036 0.00045 0.00086 0.00000 0.00004 1.88376 0.00857 -0.00011 -0.00005 -0.00022 0.00007 0.47731 -0.10299 0.11041 -0.06860 0.03039 0.06413 0.08585 0.03298 -0.07699 0.05516 0.00071 0.05719 0.16315 -0.04111 0.00578 0.02115 -0.16587 -0.07574 -0.06031 0.00088 0.02376 -0.03047 0.00091 -0.01774 0.02898 -0.03409 0.00581 -0.05509 -0.00872 -0.03408 -0.00529 -0.13077 0.05202 -0.11139 -0.04192 -0.07217 -0.02266 0.02615 0.00834 0.00747 -0.11518 0.01732 0.01848 -0.07965 -0.20658 -0.10465 -0.11459 0.42843 0.27478 -0.27991 -0.07749 0.30645 0.09025 -0.04389 0.07501 -2.02277 0.00463 0.01071 0.00738 0.00027 -0.44120 -0.00632 0.00145 -0.00037 0.00001 -0.00028 0.38960 -0.09440 0.11738 -0.07852 0.03299 0.06786 0.10612 0.03821 -0.08677 0.07201 0.03106 0.07766 0.21580 -0.05437 -0.03002 0.02147 -0.89220 -0.54061 -0.16077 -0.17105 0.36288 0.01065 0.08340 0.05436 -0.05388 -0.32610 -0.10787 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0.05620 0.02907 -0.00001 -0.00002 -0.00026 -0.00022 -0.00038 0.00147 0.04522 0.07241 0.05802 -0.13445 0.06829 0.06583 0.08759 0.07394 -0.16182 0.01489 0.16338 -0.01786 0.00248 0.00964 0.00272 -0.01357 0.05683 -0.01569 0.01609 0.05716 0.00740 0.07213 -0.00120 -0.00418 0.01464 -0.13500 -0.09358 0.00043 0.00721 0.04831 0.12268 0.04125 -0.05894 -0.05412 -0.07395 0.03348 0.03036 0.04511 -0.12738 0.02376 0.03159 -0.09988 0.15180 -0.08791 -0.05223 0.28018 0.21425 0.43668 0.40227 0.27574 -0.15426 -1.14650 -0.33323 0.61512 -0.00305 0.02487 -0.00726 0.00398 -0.00717 0.00124 0.00051 0.00040 -0.00034 0.00172 0.00113 -0.01252 0.00551 0.02216 0.03187 -0.06418 0.01708 0.03279 0.02998 0.03000 -0.09237 0.01456 0.14355 -0.01598 0.01387 0.01916 -0.02454 -0.04669 0.16649 -0.52243 -0.09784 0.53265 0.30737 0.79254 0.01466 -0.15122 0.42525 -1.50703 -1.05212 0.29197 -0.38737 0.33679 1.55222 0.02640 -0.78001 -0.35674 -0.58657 0.44319 -0.45532 2.97106 0.05073 1.13045 0.22815 -0.06109 -0.56091 0.16846 0.05583 -1.05271 -0.44433 -0.65352 -0.73175 -0.40649 0.26901 2.68676 0.32624 -2.71937 -0.36841 -0.05479 -0.02128 -0.04695 0.06448 -0.03905 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|13 H 1S|2S 1.13229 0.85955 0.94540 0.88767 1.35803 1.03716 1.07082 0.53721 0.29625 0.28412 1.17425 0.81419 0.73223 0.62453 0.87268 0.91934 0.90476 0.06761 0.23276 0.17700 1.17436 0.81431 0.74690 0.57676 0.91437 0.72881 0.96871 0.11153 0.04812 0.24046 1.17448 0.81418 0.76501 0.41275 0.85219 0.80607 0.92284 0.06120 0.11745 0.05804 1.17443 0.81428 0.75718 0.55896 0.88004 0.81997 0.92886 0.20164 0.22551 0.23196 0.51383 0.27721 0.51741 0.27256 0.52026 0.26241 0.52373 0.27655 0.52096 0.25809 0.49986 0.16649 0.51814 0.26137 0.51902 0.26287 -0.1250 -1.5496 -1.3154 2.0365 -33.5716 -33.1294 -27.6922 -3.8264 -2.6354 -2.9112 -2.1072 -1.6650 3.7722 -3.8264 -2.6354 -2.9112 -1.6988 -0.7787 1.3210 -0.8648 0.6186 -0.8541 1.7708 2.8284 -2.1412 -3.1479 -436.5490 -140.6318 -66.3664 -15.0734 -10.6014 8.9291 -2.6694 -0.4714 -2.8358 -98.6145 -74.5665 -34.1284 -3.1912 -4.4793 4.4509 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3/rA:13OCCC3C3HHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s3;s3;s4;s1;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 2.522087 0.000000 1.468481 1.546088 0.000000 3.036767 1.514785 2.560215 0.000000 3.875167 2.549194 3.708741 1.356121 0.000000 3.442521 1.111444 2.153513 2.157955 3.199469 0.000000 2.842473 1.109066 2.190178 2.159894 2.675470 1.778695 0.000000 2.044276 2.191013 1.103970 2.822510 4.119067 2.501616 3.106908 0.000000 2.131767 2.183359 1.111601 3.505585 4.599349 2.460390 2.509392 1.795298 0.000000 3.301925 2.225636 2.826063 1.101134 2.122965 2.637581 3.120963 2.648129 3.851970 0.000000 0.990525 2.619219 2.021632 3.149589 3.693843 3.641732 2.543206 2.869763 2.508566 3.688849 0.000000 4.633419 3.545399 4.590764 2.144241 1.095572 4.129581 3.767523 4.839797 5.558826 2.467508 4.513692 0.000000 4.177055 2.820846 4.063027 2.146401 1.097642 3.480945 2.489567 4.702509 4.784519 3.112854 3.746911 1.866967 0.000000 9.8635215 2.8656851 2.4938305 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1070 LenP2D= 4195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.954238025676 -231.992001767672 -0.037763741997 -232.088549858891 -0.096548091218 -232.093653058121 -0.005103199231 -232.094920702103 -0.001267643981 -232.094941780285 -0.000021078183 -232.094953726075 -0.000011945790 -232.094954139080 -0.000000413004 -232.095029165866 -0.000075026787 -232.095029216364 -0.000000050498 -232.095029216432 -0.000000000068 -232.095029216993 -0.000000000561 -232.095029217168 -0.000000000176 -232.095029217177 -0.000000000009 -232.095029217177 0.000000000000 -232.095029217 15 2.312505580713e+02 -8.908474454299e+02 2.529114806867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364210. IVT= 32568 IEndB= 32568 NGot= 4160749568 MDV= 4158271635 LenX= 4158271635 LenY= 4158266838 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.91624935e-02 -6.09674132e-01 -5.17528732e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 1 1 1 1 1 1 1 1 0.009509591 0.026653359 0.014772034 -0.004622321 -0.005192827 0.003471623 0.001184964 -0.014277818 0.000053752 0.005706351 -0.008242882 -0.001114241 -0.009628016 0.006625778 -0.001155278 0.000812518 -0.009711957 0.000488143 -0.001560821 0.000698893 -0.007294568 0.000227800 0.002269492 0.005646924 0.006930086 -0.011705681 -0.003453446 0.001843600 -0.001992679 0.009144060 -0.002564080 0.007724403 -0.014243526 -0.006611401 0.004781788 0.001803131 -0.001228271 0.002370131 -0.008118606 0.026653359 0.007865481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -232.100645194730 -232.100663721694 -0.000018526964 -232.100663496279 0.000000225415 -232.100663832353 -0.000000336074 -232.100663838898 -0.000000006544 -232.100663843467 -0.000000004569 -232.100663843529 -0.000000000062 -232.100663843534 -0.000000000006 -232.100663843535 -0.000000000001 -232.100663844 9 2.308993152545e+02 -8.818799795765e+02 2.486345898903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364210. IVT= 32568 IEndB= 32568 NGot= 4160749568 MDV= 4158271635 LenX= 4158271635 LenY= 4158266838 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= 2211 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 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 -18.753371 -9.944779 -9.907966 -9.907615 -9.892381 -0.920365 -0.723043 -0.654619 -0.569007 -0.503981 -0.440253 -0.414039 -0.393401 -0.391776 -0.351427 -0.321663 -0.303182 -0.273345 -0.225700 -0.213321 -0.023815 0.047143 0.093914 0.108993 0.122105 0.130744 0.147071 0.154387 0.166641 0.197070 0.213310 0.223026 0.266019 0.285213 0.297913 0.315359 0.324277 0.330793 0.362462 0.391478 0.396939 0.414832 0.462290 0.539261 0.574308 0.642958 0.671993 0.771993 0.839926 0.844823 0.912646 0.936573 0.989629 1.013797 1.065109 1.092072 1.126680 1.187634 1.247779 1.347536 1.608828 22.376545 22.507703 22.626408 22.683267 41.478533 29.119196 15.960795 15.958053 15.956960 15.957136 2.538941 1.506069 1.573095 1.534787 1.247546 1.424988 1.120229 1.176057 1.231199 1.285869 1.281777 1.229549 1.969165 1.201558 2.176687 1.313091 1.450758 1.233660 1.215744 1.203468 1.162502 1.255688 1.375817 1.168106 1.471287 1.483612 0.736710 0.983117 1.454773 1.372195 1.403663 1.687140 1.657570 1.531275 1.797343 2.022181 1.919476 1.361833 1.740991 3.199754 2.326559 2.510135 2.652806 3.081764 3.047746 2.962371 2.984128 2.692503 2.744147 2.620578 2.577817 2.607485 2.634313 2.636745 2.767823 4.763377 57.401172 57.399776 57.386989 57.394383 105.853133 2.308993152545D+02 PT279.300S Sat Jun 3 12:40:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.408512 -0.519353 -0.324325 0.015794 -0.592843 0.208956 0.210024 0.217328 0.199721 0.220954 0.333653 0.220494 0.218109 0.00000 -0.92037 -0.72304 -0.65462 -0.56901 -0.50398 -0.44025 -0.41404 -0.39340 -0.39178 -0.35143 -0.32166 -0.30318 -0.27335 -0.22570 -0.21332 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-3.09116 -0.08066 1.00701 -0.24571 -0.31408 0.53935 -0.38568 0.43757 -0.66347 -0.35786 -0.89756 -0.32093 -0.23007 1.74753 -1.79436 -1.13581 2.34314 0.23247 -0.08220 0.04800 0.07219 0.04281 0.01638 -0.00002 -0.00008 -0.00027 -0.00018 -0.00036 0.00115 0.04435 0.07257 0.06159 -0.13294 0.06346 0.06962 0.00996 -0.12475 -0.15147 0.02499 0.16123 -0.01710 0.00089 0.00678 0.00055 -0.00721 0.05590 -0.02429 0.04921 -0.02208 -0.04109 0.07862 0.00189 -0.00361 0.01612 -0.13700 -0.08397 0.02562 -0.01085 0.08661 0.07214 0.05623 -0.06098 0.02382 -0.06062 0.08463 0.06359 0.05858 -0.12834 0.01847 0.01720 -0.01444 -0.13868 0.15821 -0.06103 0.23587 0.40519 0.19368 0.46074 -0.11299 -0.04775 -1.24453 0.32899 0.42987 0.01726 0.02404 -0.00392 0.00211 -0.00645 0.00181 0.00041 0.00043 -0.00026 0.00179 0.00122 -0.00666 0.00340 0.02175 0.03200 -0.06360 0.01781 0.03766 0.00814 -0.05504 -0.09309 0.02420 0.14949 -0.01473 0.00364 0.00954 -0.01783 -0.11702 0.22231 -0.53825 0.05955 -0.20427 -0.56665 0.80388 -0.03907 -0.05488 -0.01866 -1.59208 -0.76591 0.72122 -0.40254 0.70224 0.96328 0.23478 -0.93458 0.13615 -0.33570 0.78788 -0.39117 2.87665 -0.29433 -0.87864 0.24813 -0.13878 0.25769 -0.64927 -0.07842 -0.86467 -0.80902 -0.12121 -0.83572 0.15060 -0.04065 2.85932 -0.41839 -2.29901 -0.25981 -0.05299 -0.02342 -0.04476 0.07301 -0.02965 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|13 H 1S|2S 1.13237 0.85949 0.94884 0.90078 1.31807 1.00502 1.11001 0.52579 0.29225 0.34022 1.17429 0.81424 0.72907 0.64167 0.86285 0.90956 0.90142 0.07251 0.21982 0.18189 1.17444 0.81432 0.74515 0.59959 0.89551 0.71664 0.95986 0.12033 0.05496 0.21936 1.17452 0.81422 0.76491 0.42863 0.85884 0.78086 0.92084 0.03850 0.14337 0.05513 1.17446 0.81432 0.75496 0.57985 0.88236 0.80180 0.92527 0.18352 0.25344 0.21835 0.50674 0.28148 0.51175 0.27673 0.51619 0.27239 0.51554 0.28919 0.51433 0.27250 0.48984 0.17645 0.51291 0.26863 0.51306 0.27377 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.432858 -0.507327 -0.300181 0.020185 -0.588329 0.211782 0.211514 0.211422 0.195267 0.213178 0.333715 0.218456 0.213176 0.00000 -2.77810100e-01 -5.52229815e-01 -5.21211746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7061 -1.4036 -1.3248 2.0552 -35.3044 -32.4088 -28.3225 -4.2315 -2.2558 -2.5790 -3.2925 -0.3969 3.6894 -4.2315 -2.2558 -2.5790 -10.9827 0.3928 1.7846 -0.2663 -0.7771 -2.1537 0.0103 2.3951 -2.5118 -4.0302 -497.4198 -133.5356 -67.4365 -23.3216 -12.2434 10.2647 -5.6919 -2.7396 -4.4149 -106.6362 -83.8654 -34.5112 -4.0111 -7.3404 3.1294 0 -232.1006638 2.6E-9 3.505E-5 -2.4478971,-0.2950594,2.7429565,-3.1459865,-1.6771012,-1.9174599 C01 [X(C4H8O1)] -0.2778101 -0.5522298 -0.5212117 @ 0.000028790 -0.000090709 0.000017913 -0.000101750 -0.000009326 -0.000051740 0.000067010 0.000117452 0.000008723 -0.000013442 -0.000012230 -0.000016084 0.000026097 -0.000002239 0.000024064 0.000038345 0.000001816 0.000014901 0.000010120 0.000008570 0.000007926 -0.000029890 -0.000013128 0.000007953 -0.000005614 -0.000016160 -0.000011366 -0.000005027 -0.000016229 0.000001787 -0.000022705 0.000001570 0.000014752 0.000004027 0.000016861 -0.000008609 0.000004039 0.000013753 -0.000010219 64.04220000000001 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3/rA:13OCCC3C3HHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s3;s3;s4;s1;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000069389 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3/rA:13OCCC3C3HHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s3;s3;s4;s1;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2369.inp" -scrdir="/scratch/" chk=000069389-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 000069389 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.000117 0.000039 0.027618 0.008351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 170.2454098756 66 152 66 20 20 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3/rA:13OCCC3C3HHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s3;s3;s4;s1;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 2.522087 0.000000 1.468481 1.546088 0.000000 3.036767 1.514785 2.560215 0.000000 3.875167 2.549195 3.708741 1.356121 0.000000 3.442521 1.111444 2.153512 2.157956 3.199470 0.000000 2.842473 1.109065 2.190179 2.159894 2.675470 1.778695 0.000000 2.044276 2.191013 1.103970 2.822510 4.119067 2.501616 3.106908 0.000000 2.131768 2.183359 1.111602 3.505586 4.599350 2.460389 2.509392 1.795299 0.000000 3.301924 2.225636 2.826062 1.101133 2.122965 2.637581 3.120962 2.648128 3.851969 0.000000 0.990525 2.619218 2.021632 3.149588 3.693844 3.641732 2.543206 2.869763 2.508566 3.688849 0.000000 4.633420 3.545399 4.590764 2.144242 1.095572 4.129582 3.767523 4.839797 5.558827 2.467508 4.513693 0.000000 4.177056 2.820846 4.063027 2.146401 1.097642 3.480946 2.489567 4.702509 4.784519 3.112854 3.746911 1.866967 0.000000 C4H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,2,3,1/CRV:1.3,2.3/rA:13OCCC3C3HHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s3;s3;s4;s1;s5;s5;/rC:;;;;;;;;;;;;; 9.8635244 2.8656846 2.4938303 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= 1081 NPrTT= 5382 LenC2= 1070 LenP2D= 4195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.971118237487 -232.003221829362 -0.032103591875 -232.092941370603 -0.089719541241 -232.099111086840 -0.006169716236 -232.100615923002 -0.001504836162 -232.100629589256 -0.000013666254 -232.100631288220 -0.000001698963 -232.100654537860 -0.000023249640 -232.100654170089 0.000000367770 -232.100654627403 -0.000000457313 -232.100654629997 -0.000000002595 -232.100654631239 -0.000000001242 -232.100654631244 -0.000000000005 -232.100654631245 0.000000000000 -232.100654631 14 2.308993417645e+02 -8.818799990300e+02 2.486345927588e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3364190. IVT= 32548 IEndB= 32548 NGot= 402653184 MDV= 400175271 LenX= 400175271 LenY= 400170474 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= 2211 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3341021. 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.19D-15 2.38D-09 XBig12= 6.50D+01 6.08D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.19D-15 2.38D-09 XBig12= 1.35D+01 1.15D+00. 39 vectors produced by pass 2 Test12= 2.19D-15 2.38D-09 XBig12= 6.39D-02 4.88D-02. 39 vectors produced by pass 3 Test12= 2.19D-15 2.38D-09 XBig12= 1.16D-05 5.07D-04. 14 vectors produced by pass 4 Test12= 2.19D-15 2.38D-09 XBig12= 2.61D-10 2.12D-06. 2 vectors produced by pass 5 Test12= 2.19D-15 2.38D-09 XBig12= 7.53D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 172 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.169 -9.769 41.173 -4.177 2.425 42.245 83.036 -20.858 67.078 -13.694 7.835 69.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT113.900S Sat Jun 3 12:41:37 2017 -18.75337 -9.94478 -9.90797 -9.90761 -9.89238 -0.92036 -0.72304 -0.65462 -0.56901 -0.50398 -0.44025 -0.41404 -0.39340 -0.39178 -0.35143 -0.32166 -0.30318 -0.27335 -0.22570 -0.21332 -0.02381 0.04714 0.09391 0.10899 0.12211 0.13074 0.14707 0.15439 0.16664 0.19707 0.21331 0.22303 0.26602 0.28521 0.29791 0.31535 0.32428 0.33079 0.36247 0.39148 0.39693 0.41483 0.46230 0.53927 0.57431 0.64296 0.67199 0.77199 0.83993 0.84482 0.91266 0.93657 0.98963 1.01379 1.06511 1.09207 1.12668 1.18763 1.24778 1.34754 1.60883 22.37654 22.50770 22.62641 22.68326 41.47853 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.432864 -0.507267 -0.300187 0.020167 -0.588313 0.211774 0.211495 0.211421 0.195269 0.213171 0.333711 0.218455 0.213167 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.099153 -0.083997 0.106503 0.233338 -0.156691 0.00000 2.73019966e-01 5.62646336e-01 -5.12523167e-01 5.41690864e+01 -9.76940713e+00 4.11731868e+01 -4.17735640e+00 2.42501100e+00 4.22448029e+01 -18.6686 -0.0010 -0.0010 -0.0009 11.0799 20.6025 78.2503 106.2046 233.7185 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 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 78.1269 106.1791 233.6881 268.5204 394.1279 468.9349 625.7646 832.1336 859.4194 940.7030 960.6015 981.1763 1005.1578 1055.2973 1090.3792 1197.1063 1220.2198 1287.1312 1307.4905 1333.9869 1378.9459 1428.7638 1448.9506 1477.8290 1661.0086 2946.1288 2963.1061 3012.3192 3064.3643 3082.1760 3095.2459 3195.4476 3563.3618 2.5811 1.8155 1.5715 1.6351 2.0637 2.3045 1.3918 2.6459 1.8808 1.3348 1.3264 1.7129 1.2304 3.7686 1.2388 1.6325 1.2070 1.2348 1.2849 1.3183 1.2113 1.1817 1.1085 1.0831 4.7566 1.0637 1.0658 1.0983 1.0957 1.0649 1.0892 1.1141 1.0662 0.0093 0.0121 0.0506 0.0695 0.1889 0.2986 0.3211 1.0795 0.8185 0.6960 0.7211 0.9716 0.7324 2.4727 0.8678 1.3783 1.0588 1.2052 1.2942 1.3822 1.3571 1.4212 1.3712 1.3937 7.7320 5.4397 5.5133 5.8719 6.0620 5.9606 6.1484 6.7028 7.9763 0.6012 9.9393 123.4658 45.2746 2.2327 11.3263 13.7604 10.0077 18.6073 52.3609 54.9180 39.8684 1.8013 26.5071 32.8768 3.8520 2.8553 1.1325 8.6262 3.7094 22.8131 3.0728 18.5223 1.9036 15.2122 27.4507 101.2335 17.8637 37.0028 28.2590 9.0362 29.5957 4.7034 8 6 6 6 6 1 1 1 1 1 1 1 1 0.13 -0.04 -0.06 -0.02 0.10 0.03 0.02 -0.03 0.03 0.03 0.18 0.02 -0.19 -0.18 0.00 -0.11 0.10 0.02 -0.02 0.09 0.03 0.02 -0.11 0.05 -0.03 -0.06 0.07 0.24 0.50 0.03 0.20 0.03 -0.07 -0.16 -0.14 -0.01 -0.39 -0.50 -0.01 0.13 0.00 0.08 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