Gaussian 09 GINC-KIMIK2068 CBGUSER 000143114 EM64L-G09RevD.01 17-Jul-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 92.1185 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/E:(2,3)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s1s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20439.inp" -scrdir="/scratch/" chk=000143114.chk nprocshared=4 mem=3GB #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 000143114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 2 3 3 4 4 4 5 5 5 6 6 6 2 3 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.7252 1.7126 1.4802 1.4877 1.4868 1.512 1.0824 1.0967 1.0959 1.0954 1.096 1.0962 1.097 1.0957 1.0947 1.095 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 A28 1 1 3 3 4 1 1 2 2 6 2 2 2 8 8 9 2 2 2 11 11 12 3 3 3 14 14 15 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 4 5 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 115.4452 115.2141 121.0388 117.3661 114.2212 115.5051 116.8605 120.2624 119.272 112.1557 110.7362 110.0432 114.4291 107.3746 106.6143 107.3308 110.1368 111.123 113.3627 107.5674 106.905 107.4858 109.4637 114.3574 109.4897 107.4826 107.622 108.2026 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 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 D30 D31 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 2 2 2 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 0.7489 146.6013 -147.5325 -1.68 88.4723 -152.9724 -32.0426 162.2685 -79.1762 41.7536 -48.5274 70.0279 -169.0423 162.9465 -77.9562 43.2259 90.4472 -150.4555 -29.2734 -59.9519 59.1454 -179.6725 -91.6791 28.9681 150.5669 -166.3073 -45.66 75.9388 45.6095 166.2567 -72.1445 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 85 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8670 LenC2= 1813 LenP2D= 6599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.71D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00554 0.00940 0.02608 0.02793 0.04122 0.05614 0.05795 0.05833 0.05900 0.06025 0.06062 0.11838 0.13020 0.14873 0.15969 0.15993 0.16000 0.16000 0.16002 0.16070 0.16211 0.16348 0.16838 0.17145 0.19361 0.23015 0.25864 0.31460 0.33507 0.33689 0.34031 0.34048 0.34096 0.34134 0.34180 0.34219 0.34225 0.34458 0.34705 0.35753 0.36340 RFO step: Lambda=-1.11360427D-07. 1 2 3 0.00216777 0.00000399 0.00000000 0.00000393 0.00000096 0.00000096 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 A28 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 D30 D31 3.70714 3.65919 2.84976 2.87923 2.88236 2.86900 2.07701 2.08684 2.09584 2.08086 2.09602 2.08704 2.08448 2.08661 2.08245 2.09505 2.00887 1.98440 2.10299 2.04965 2.00063 2.05400 1.92406 2.16018 1.99626 1.99117 1.92380 1.91958 1.95978 1.88134 1.88283 1.89438 1.92044 1.93547 1.94316 1.88326 1.89477 1.88508 1.92533 1.95374 1.92518 1.88169 1.88278 1.89307 0.05709 2.62884 -2.53084 0.04091 1.40064 -2.81052 -0.69906 2.73097 -1.48018 0.63127 -0.94971 1.12231 -3.04941 2.85474 -1.34622 0.75320 1.55283 -2.64813 -0.54871 -1.06699 1.01524 3.11466 -1.34998 0.74532 2.85495 -2.76500 -0.66970 1.43993 0.94497 3.04027 -1.13328 -0.00004 0.00002 0.00004 0.00004 0.00007 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00017 0.00011 0.00022 0.00053 -0.00016 0.00001 -0.00014 -0.00006 -0.00006 -0.00012 -0.00006 -0.00013 -0.00003 -0.00004 -0.00003 0.00021 -0.00019 0.00037 0.00006 -0.00029 0.00068 -0.00079 0.00029 -0.00030 0.00002 -0.00005 -0.00064 -0.00007 0.00036 0.00028 0.00017 -0.00037 -0.00033 -0.00018 0.00031 0.00039 0.00021 0.00009 0.00011 -0.00042 0.00005 0.00017 0.00003 0.00069 0.00069 0.00051 0.00052 -0.00393 -0.00392 -0.00420 -0.00380 -0.00378 -0.00407 -0.00354 -0.00352 -0.00380 -0.00159 -0.00165 -0.00172 -0.00143 -0.00149 -0.00156 -0.00179 -0.00185 -0.00192 -0.00038 -0.00019 -0.00038 -0.00096 -0.00077 -0.00096 -0.00087 -0.00068 -0.00087 -0.00024 0.00008 -0.00001 -0.00001 -0.00006 0.00004 0.00004 0.00003 0.00001 0.00006 0.00001 0.00002 0.00006 -0.00004 0.00008 0.00001 -0.00010 0.00014 0.00002 -0.00011 0.00001 0.00004 0.00004 -0.00001 -0.00007 0.00006 0.00001 0.00014 0.00009 -0.00010 -0.00009 -0.00006 0.00005 0.00005 0.00002 -0.00003 -0.00006 -0.00003 -0.00005 0.00007 0.00013 -0.00003 -0.00006 -0.00006 0.00006 0.00005 0.00022 0.00021 -0.00099 -0.00102 -0.00095 -0.00092 -0.00095 -0.00088 -0.00111 -0.00114 -0.00106 -0.00079 -0.00076 -0.00075 -0.00092 -0.00089 -0.00088 -0.00078 -0.00075 -0.00074 -0.00148 -0.00151 -0.00145 -0.00136 -0.00139 -0.00133 -0.00131 -0.00134 -0.00128 -0.00022 -0.00009 0.00010 0.00022 0.00047 -0.00011 0.00005 -0.00012 -0.00005 -0.00001 -0.00011 -0.00004 -0.00007 -0.00007 0.00004 -0.00003 0.00011 -0.00006 0.00039 -0.00006 -0.00028 0.00072 -0.00075 0.00028 -0.00037 0.00009 -0.00003 -0.00051 0.00001 0.00026 0.00019 0.00011 -0.00032 -0.00027 -0.00015 0.00028 0.00033 0.00018 0.00004 0.00017 -0.00029 0.00001 0.00010 -0.00003 0.00075 0.00074 0.00073 0.00072 -0.00492 -0.00494 -0.00514 -0.00472 -0.00474 -0.00495 -0.00464 -0.00466 -0.00487 -0.00238 -0.00241 -0.00247 -0.00235 -0.00238 -0.00244 -0.00257 -0.00261 -0.00267 -0.00186 -0.00171 -0.00183 -0.00232 -0.00216 -0.00228 -0.00218 -0.00202 -0.00214 3.70692 3.65910 2.84986 2.87944 2.88283 2.86888 2.07706 2.08672 2.09579 2.08086 2.09591 2.08700 2.08441 2.08654 2.08248 2.09502 2.00898 1.98434 2.10338 2.04960 2.00035 2.05472 1.92330 2.16046 1.99589 1.99126 1.92376 1.91907 1.95979 1.88160 1.88301 1.89449 1.92011 1.93520 1.94301 1.88354 1.89509 1.88526 1.92537 1.95391 1.92489 1.88170 1.88288 1.89304 0.05784 2.62958 -2.53011 0.04163 1.39572 -2.81546 -0.70421 2.72626 -1.48492 0.62633 -0.95435 1.11765 -3.05428 2.85236 -1.34863 0.75073 1.55048 -2.65052 -0.55116 -1.06956 1.01263 3.11199 -1.35184 0.74361 2.85312 -2.76732 -0.67186 1.43764 0.94280 3.03825 -1.13543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000022 0.009664 0.002168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.963507e-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 2 3 3 4 4 4 5 5 5 6 6 6 2 3 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.9617 1.9364 1.508 1.5236 1.5253 1.5182 1.0991 1.1043 1.1091 1.1011 1.1092 1.1044 1.1031 1.1042 1.102 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A28 1 1 3 3 4 1 1 2 2 6 2 2 2 8 8 9 2 2 2 11 11 12 3 3 3 14 14 15 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 4 5 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 115.0995 113.6975 120.4922 117.4366 114.6277 117.6858 110.2404 123.7691 114.3773 114.0859 110.2255 109.9839 112.2872 107.793 107.878 108.5399 110.0329 110.8944 111.3347 107.9027 108.5621 108.0072 110.3135 111.941 110.3049 107.8127 107.8753 108.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D29 D30 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 2 2 2 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 3.2711 150.6213 -145.0065 2.3437 80.2506 -161.0309 -40.0533 156.4733 -84.8082 36.1694 -54.4146 64.3039 -174.7185 163.5646 -77.1327 43.1552 88.9704 -151.7269 -31.439 -61.1339 58.1688 178.4568 -77.3481 42.7039 163.5766 -158.423 -38.3711 82.5016 54.1429 174.1948 -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|-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 92.1185 AuxInfo=1/0/N:6,4,5,3,2,1/E:(2,3)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s1s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.725160 0.000000 1.712629 1.480204 0.000000 2.719327 1.487679 2.583611 0.000000 2.715139 1.486770 2.534703 2.497706 0.000000 2.729322 2.594777 1.511984 3.009467 3.862349 0.000000 2.404119 2.220216 1.082395 3.497840 2.719226 2.166115 0.000000 3.200525 2.138075 3.479084 1.096725 2.688568 4.064970 4.337848 0.000000 3.623215 2.128822 3.012751 1.095950 2.839333 3.219598 3.778826 1.766850 0.000000 2.824933 2.182003 2.833232 1.095443 3.463307 2.792925 3.881582 1.757790 1.765322 0.000000 3.649757 2.129250 3.046722 2.761199 1.096015 4.163923 3.124199 2.997296 2.663882 3.810547 0.000000 3.108542 2.141712 3.417259 2.770229 1.096239 4.714915 3.716609 2.507475 3.248709 3.733321 1.768694 0.000000 2.866647 2.169647 2.684039 3.463947 1.096983 4.152651 2.468865 3.724486 3.827088 4.326513 1.761775 1.768550 0.000000 3.222682 3.485453 2.142556 4.069650 4.657461 1.095653 2.417781 5.098130 4.311299 3.797050 5.010739 5.544282 4.738027 0.000000 2.825157 2.861463 2.202242 2.832694 4.303905 1.094739 3.093011 3.812019 3.178406 2.230963 4.679391 4.978530 4.762087 1.766233 0.000000 3.615408 2.990060 2.142409 3.181415 4.079955 1.095013 2.580609 4.277485 3.005038 3.093049 4.088860 5.000590 4.451512 1.768029 1.773820 0.000000 3.6769267 2.7108212 2.2475210 -9.88467 -7.65997 -5.68228 -5.67804 -5.66756 -0.85588 -0.68744 -0.65039 -0.63050 -0.52372 -0.48808 -0.43291 -0.41019 -0.38751 -0.37006 -0.35166 -0.34234 -0.33833 -0.33059 -0.30893 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-0.01092 -0.00253 0.01608 0.00981 0.02115 0.01065 -0.02066 -0.04458 0.01584 0.12890 -0.06661 -0.06213 0.01526 -0.01251 0.01803 0.13606 -0.02411 0.10991 0.02796 0.23138 -0.41097 -0.30764 0.17221 -0.90922 0.30731 0.36047 0.19920 0.16326 1.62280 -0.54097 -1.22675 -0.17528 -0.08864 -0.17937 -0.44996 0.19871 -0.36195 -0.25854 0.06315 0.26228 0.18499 -0.36781 -0.26955 0.02001 -0.59246 -0.03500 -0.07172 -0.71220 0.56871 0.33821 -0.36805 -0.19082 0.94117 0.10467 -1.15416 -0.40882 0.45872 0.79166 1.30164 0.17615 0.41197 -1.68481 -0.21775 -0.77470 0.43426 0.29130 -0.19069 0.16227 -0.03494 -0.01079 -0.10217 -0.16856 -0.05656 -0.11101 -0.06598 -0.07965 -0.04845 -0.03411 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74102 1.22739 0.97673 1.00914 1.06636 0.92008 1.79935 1.80448 1.79625 0.21100 0.20976 0.21094 0.70869 0.78052 0.67755 0.53350 0.67333 0.44838 1.17417 0.81405 0.73501 0.54035 0.89947 0.88954 0.88028 -0.03936 0.03417 0.08355 1.17416 0.81413 0.73586 0.65035 0.89645 0.91525 0.88922 0.02316 0.21485 0.17980 1.17420 0.81425 0.72763 0.66889 0.93737 0.87352 0.92468 0.21123 0.12169 0.21908 1.17421 0.81425 0.72863 0.66000 0.89134 0.92745 0.91368 0.14100 0.22406 0.20382 1.17423 0.81429 0.72899 0.65495 0.88384 0.90562 0.93457 0.14491 0.18179 0.21533 0.51948 0.18575 0.51242 0.26629 0.51319 0.27575 0.51256 0.25646 0.51368 0.27517 0.51297 0.26403 0.51218 0.25435 0.51350 0.26276 0.51221 0.26181 0.51370 0.27335 -0.1386 1.2979 1.5047 1.9919 -43.4094 -46.8178 -46.5716 -0.4340 0.9807 -2.4672 2.1903 -1.2182 -0.9720 -0.4340 0.9807 -2.4672 -3.0611 18.1457 20.0631 0.2717 3.7605 4.6191 -2.5628 6.5663 9.1345 -0.7119 -453.1877 -301.3175 -215.1616 -5.0579 11.1707 -0.9992 -18.5745 7.7231 -15.0468 -124.6061 -111.0428 -79.7951 -7.0927 -0.0083 0.1113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:6,4,5,3,2,1/E:(2,3)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s1s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.961734 0.000000 1.936359 1.508026 0.000000 2.950523 1.523621 2.631982 0.000000 2.929173 1.525280 2.592354 2.566081 0.000000 2.964158 2.669143 1.518208 3.126314 3.944094 0.000000 2.535767 2.202365 1.099108 3.534929 2.688124 2.207937 0.000000 3.331725 2.168936 3.516199 1.104308 2.789413 4.167050 4.357723 0.000000 3.901740 2.169436 3.106012 1.109070 2.863283 3.404128 3.866552 1.788310 0.000000 3.019058 2.192371 2.813155 1.101145 3.523373 2.837212 3.870159 1.782868 1.794209 0.000000 3.893492 2.171590 3.096372 2.839552 1.109165 4.230543 3.103291 3.146354 2.689635 3.865246 0.000000 3.285875 2.178940 3.481578 2.828221 1.104413 4.815496 3.690763 2.599956 3.237272 3.817643 1.789720 0.000000 2.993493 2.183448 2.715213 3.518586 1.103061 4.189797 2.403218 3.800880 3.864936 4.358426 1.796089 1.785966 0.000000 3.328865 3.544634 2.165208 4.158354 4.746736 1.104187 2.526808 5.152701 4.504654 3.793536 5.111902 5.633413 4.787737 0.000000 3.068517 2.875766 2.183939 2.843102 4.338119 1.101983 3.122467 3.814879 3.225839 2.192526 4.675700 5.038084 4.774703 1.782708 0.000000 3.911002 3.134705 2.168463 3.427898 4.204282 1.108651 2.594865 4.529730 3.339502 3.266334 4.199118 5.156817 4.505135 1.788810 1.793703 0.000000 3.1285720 2.5519857 2.0108371 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 1830 NPrTT= 8670 LenC2= 1806 LenP2D= 6483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.94D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -593.988019436971 -594.036747788489 -0.048728351518 -594.171337367242 -0.134589578753 -594.175427435302 -0.004090068060 -594.180164172982 -0.004736737681 -594.180178395568 -0.000014222586 -594.180181947338 -0.000003551770 -594.180255282151 -0.000073334813 -594.180255374974 -0.000000092823 -594.180255372070 0.000000002904 -594.180255395227 -0.000000023157 -594.180255395637 -0.000000000410 -594.180255395661 -0.000000000024 -594.180255395660 0.000000000001 -594.180255395655 0.000000000006 -594.180255396 15 5.929555865299e+02 -2.033250113977e+03 5.300927837672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8624201. IVT= 42870 IEndB= 42870 NGot= 402653184 MDV= 394940829 LenX= 394940829 LenY= 394932644 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.45479314e-02 5.10629844e-01 5.91981238e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006891175 -0.095870816 -0.124180609 -0.033857386 0.035054986 0.029997591 0.048418810 0.031287912 0.052909087 -0.002352383 0.023712446 0.000102320 -0.018027118 -0.002092621 0.014471814 0.006365775 0.002590821 0.011890410 -0.005127781 -0.004510020 0.009298931 -0.005316449 -0.000513066 -0.002554583 -0.001689732 0.007120714 0.005328982 0.004398280 -0.001529521 -0.001624618 -0.003488017 0.005119023 0.006364837 -0.004981171 -0.000230011 -0.003596797 0.002780260 -0.004554748 -0.000309200 0.006064987 -0.002796093 0.000089616 -0.002776613 0.000729404 -0.004534262 0.002697362 0.006481590 0.006346483 0.124180609 0.027361448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.216986141499 -594.216998366574 -0.000012225075 -594.216998271982 0.000000094592 -594.216998403728 -0.000000131746 -594.216998404907 -0.000000001179 -594.216998405749 -0.000000000843 -594.216998405761 -0.000000000011 -594.216998405759 0.000000000001 -594.216998406 8 5.920167942336e+02 -2.000923748429e+03 5.145612193119e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 402653184 MDV= 394940829 LenX= 394940829 LenY= 394932644 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= 3916 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 87 88 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 -88.053816 -9.951724 -9.939153 -9.896395 -9.895531 -9.894705 -7.654196 -5.678648 -5.672399 -5.663043 -0.787432 -0.678605 -0.637717 -0.625991 -0.529303 -0.480344 -0.422197 -0.400473 -0.388572 -0.370404 -0.351581 -0.344685 -0.335371 -0.332260 -0.307312 -0.257049 -0.239134 -0.178197 -0.020351 0.005839 0.087639 0.099039 0.107762 0.118830 0.126226 0.137598 0.148236 0.161048 0.169805 0.179826 0.194866 0.203281 0.219431 0.232116 0.239087 0.247601 0.279517 0.299414 0.310196 0.328641 0.360579 0.362502 0.380600 0.395375 0.438954 0.474182 0.483726 0.500704 0.533314 0.556503 0.624118 0.637526 0.653493 0.838381 0.885677 0.907046 0.939522 0.962042 1.027099 1.050459 1.082132 1.095292 1.114957 1.137043 1.172133 1.215839 1.249182 1.290919 5.158777 5.170581 5.192570 7.342684 22.422273 22.558507 22.622094 22.640401 22.650069 191.562705 121.096338 15.959700 15.957893 15.956836 15.956449 15.956542 18.393393 17.452046 17.462433 17.474080 1.517026 1.413877 1.507187 1.493981 1.923424 1.389798 1.058361 1.104842 1.109281 1.044634 1.051905 1.042965 1.259439 1.097826 1.273972 1.547255 1.664470 1.842444 1.822628 2.121455 1.151540 1.070467 1.037858 1.039588 1.252359 0.807530 1.227858 0.870356 1.112686 0.949714 1.101255 1.036500 1.163065 1.380145 1.230732 1.213319 1.469639 1.506736 1.494852 1.562957 1.787221 1.773618 1.572438 2.425442 2.271512 2.489169 2.250448 2.309174 2.286805 1.701076 2.572233 2.573724 2.364655 2.736595 3.116362 3.165039 3.056297 3.148721 2.593979 2.670963 2.664944 2.606237 2.564425 2.735770 2.765274 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0.20961 -0.00401 -0.03261 -0.09092 -0.04096 0.00076 -0.10057 0.06239 0.02799 -0.05754 -0.06028 -0.01420 -0.01878 0.00161 0.03415 -0.05649 -0.00735 0.02612 -0.06330 0.09582 0.01731 -0.07412 -0.00218 0.02940 -0.03917 0.04300 0.00030 -0.05966 -0.03418 0.01033 0.01395 0.03576 -0.04306 -0.04628 -0.02461 0.01206 0.00717 -0.05757 -0.10804 -0.01432 -0.03146 0.03196 -0.05151 -0.14511 -0.05946 0.23018 0.26174 -0.34959 -0.11344 0.62721 -0.07968 0.51434 0.91615 0.00898 0.31309 -0.08229 0.13231 -0.55642 0.22214 0.00643 0.01402 0.02094 0.03391 0.01211 0.01451 0.00384 0.00357 -0.00162 0.00610 0.00015 0.00010 0.00038 0.00356 -0.00012 -0.00009 0.00229 0.00046 0.00097 0.00070 -0.00885 0.00663 0.01436 0.01662 0.02082 0.01202 -0.03195 -0.05502 0.04622 0.14777 -0.01170 -0.03250 -0.05306 -0.02666 0.00016 -0.09415 0.10157 0.08805 -0.08771 -0.03446 -0.55547 -0.03399 -0.21734 0.68650 -0.52897 -0.32110 0.37609 -0.68047 1.51956 0.09760 -1.26416 -0.02264 -0.03117 -0.30025 0.03021 0.12068 -0.33161 -0.31114 0.12796 0.19247 -0.16438 -0.00582 -0.31177 -0.08038 -0.41116 -0.03966 0.23527 -0.88892 0.23766 0.65690 -0.10199 -0.33437 -0.84671 0.11225 -1.09111 -0.71987 0.38229 0.76305 -1.04295 0.18508 -0.88316 -1.79080 0.06910 -0.24975 0.24184 0.31335 0.52237 0.15580 -0.01009 -0.06765 -0.08897 -0.16474 -0.05448 -0.09946 -0.06162 -0.03088 0.07757 -0.03256 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74111 1.22725 0.97874 1.00880 1.07310 0.93120 1.79878 1.80127 1.79332 0.21174 0.21142 0.21271 0.69106 0.72342 0.62110 0.66652 0.74283 0.54199 1.17451 0.81405 0.73177 0.58513 0.88290 0.83530 0.80022 -0.04254 0.04852 0.11412 1.17444 0.81412 0.73158 0.66937 0.88583 0.87124 0.81663 0.01268 0.20210 0.19558 1.17424 0.81430 0.72648 0.69057 0.93641 0.85874 0.91794 0.22325 0.12388 0.20463 1.17426 0.81430 0.72760 0.68446 0.88309 0.92369 0.90228 0.15057 0.21817 0.19483 1.17424 0.81434 0.72758 0.67375 0.87986 0.90526 0.92844 0.14370 0.18803 0.20511 0.51264 0.21856 0.50870 0.26480 0.50659 0.28639 0.51000 0.25793 0.50705 0.28428 0.50870 0.26295 0.50901 0.25467 0.50837 0.26038 0.50920 0.26439 0.50663 0.28088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S C C C C C H H H H H H H H H H 0.023639 0.056020 -0.373568 -0.670437 -0.673237 -0.640294 0.268796 0.226493 0.207025 0.232070 0.208670 0.228346 0.236324 0.231244 0.226414 0.212496 0.00000 -8.68432104e-02 7.10820565e-01 7.94624086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2207 1.8067 2.0197 2.7189 -43.0223 -47.3916 -47.0128 -0.1732 1.0935 -2.5105 2.7866 -1.5828 -1.2039 -0.1732 1.0935 -2.5105 -3.4064 25.4503 26.9149 -0.5324 6.6011 7.5964 -2.9297 8.4275 10.9388 -0.5349 -464.9188 -339.3324 -252.1409 -1.1630 12.9012 2.2747 -31.4784 9.6177 -26.8762 -133.8649 -120.2089 -90.5462 -10.9553 -0.0879 1.2817 0 -594.2169984 5.491E-9 4.244E-5 2.071795,-1.1767409,-0.8950541,-0.1287891,0.8129984,-1.8664607 C01 [X(C5H10S1)] -0.0868432 0.7108206 0.7946241 @ -0.000063972 -0.000019297 0.000016833 0.000084860 -0.000021370 -0.000011196 0.000112982 0.000105756 0.000026526 -0.000060048 0.000065921 -0.000076500 -0.000110866 -0.000041970 0.000086075 0.000003596 -0.000027968 0.000020255 -0.000024301 -0.000055180 -0.000045172 0.000027060 -0.000011498 0.000003206 -0.000006087 -0.000030191 0.000011867 0.000008107 0.000003951 0.000022355 0.000031638 -0.000007049 -0.000018690 0.000017204 0.000015580 -0.000009223 0.000003639 0.000004902 -0.000030585 -0.000014576 0.000013021 0.000016956 0.000014797 0.000000331 -0.000003314 -0.000024034 0.000005062 -0.000009393 92.1185 AuxInfo=1/0/N:6,4,5,3,2,1/E:(2,3)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s1s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000143114 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.1185 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/E:(2,3)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s1s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20940.inp" -scrdir="/scratch/" chk=000143114-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 000143114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000233 0.000063 0.010163 0.004569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.374173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 300.1287398574 88 196 88 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:6,4,5,3,2,1/E:(2,3)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s1s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.961734 0.000000 1.936359 1.508026 0.000000 2.950523 1.523621 2.631982 0.000000 2.929173 1.525280 2.592353 2.566081 0.000000 2.964158 2.669142 1.518209 3.126313 3.944094 0.000000 2.535768 2.202365 1.099108 3.534929 2.688124 2.207937 0.000000 3.331726 2.168937 3.516199 1.104309 2.789414 4.167051 4.357724 0.000000 3.901740 2.169436 3.106012 1.109069 2.863283 3.404129 3.866552 1.788310 0.000000 3.019057 2.192371 2.813155 1.101144 3.523372 2.837212 3.870159 1.782868 1.794208 0.000000 3.893493 2.171590 3.096372 2.839552 1.109166 4.230543 3.103291 3.146354 2.689635 3.865246 0.000000 3.285875 2.178941 3.481577 2.828221 1.104413 4.815495 3.690763 2.599956 3.237271 3.817643 1.789719 0.000000 2.993492 2.183447 2.715212 3.518586 1.103061 4.189796 2.403218 3.800881 3.864935 4.358425 1.796090 1.785966 0.000000 3.328866 3.544634 2.165208 4.158353 4.746735 1.104187 2.526808 5.152701 4.504654 3.793536 5.111902 5.633413 4.787736 0.000000 3.068517 2.875765 2.183940 2.843102 4.338119 1.101982 3.122467 3.814879 3.225839 2.192526 4.675700 5.038084 4.774703 1.782707 0.000000 3.911003 3.134705 2.168464 3.427898 4.204282 1.108652 2.594865 4.529730 3.339502 3.266334 4.199119 5.156817 4.505135 1.788810 1.793703 0.000000 C5H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:6,4,5,3,2,1/E:(2,3)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s1s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 3.1285715 2.5519862 2.0108372 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= 1830 NPrTT= 8670 LenC2= 1806 LenP2D= 6483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.94D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -594.046303713850 -594.079392913671 -0.033089199822 -594.185674238535 -0.106281324863 -594.195174313890 -0.009500075355 -594.216894464342 -0.021720150452 -594.216936604656 -0.000042140313 -594.216951644105 -0.000015039450 -594.216952165279 -0.000000521174 -594.217002329986 -0.000050164707 -594.217002501914 -0.000000171928 -594.217002502353 -0.000000000439 -594.217002506296 -0.000000003943 -594.217002506936 -0.000000000640 -594.217002506991 -0.000000000055 -594.217002507000 -0.000000000010 -594.217002506998 0.000000000002 -594.217002507 16 5.920168087009e+02 -2.000923945058e+03 5.145613939926e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 402653184 MDV= 394940681 LenX= 394940681 LenY= 394932496 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8617382. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.29D-15 1.96D-09 XBig12= 1.15D+02 6.49D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.29D-15 1.96D-09 XBig12= 2.32D+01 1.16D+00. 48 vectors produced by pass 2 Test12= 3.29D-15 1.96D-09 XBig12= 1.26D-01 4.72D-02. 48 vectors produced by pass 3 Test12= 3.29D-15 1.96D-09 XBig12= 1.94D-05 5.73D-04. 20 vectors produced by pass 4 Test12= 3.29D-15 1.96D-09 XBig12= 1.05D-09 3.82D-06. 3 vectors produced by pass 5 Test12= 3.29D-15 1.96D-09 XBig12= 5.38D-14 5.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 215 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.972 -3.308 74.590 -2.000 -5.838 60.742 111.382 -13.794 149.772 -4.149 -29.086 104.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT217.800S 2017-07-17T14:53:06.000+02:00 -88.05380 -9.95173 -9.93916 -9.89639 -9.89552 -9.89471 -7.65419 -5.67864 -5.67239 -5.66303 -0.78743 -0.67860 -0.63771 -0.62599 -0.52930 -0.48034 -0.42220 -0.40047 -0.38857 -0.37040 -0.35158 -0.34468 -0.33537 -0.33226 -0.30731 -0.25705 -0.23913 -0.17819 -0.02035 0.00584 0.08764 0.09904 0.10776 0.11884 0.12622 0.13760 0.14824 0.16104 0.16981 0.17982 0.19487 0.20328 0.21943 0.23211 0.23909 0.24760 0.27952 0.29942 0.31019 0.32864 0.36058 0.36250 0.38058 0.39537 0.43895 0.47418 0.48374 0.50070 0.53332 0.55650 0.62417 0.63757 0.65354 0.83838 0.88567 0.90705 0.93952 0.96205 1.02710 1.05046 1.08213 1.09529 1.11496 1.13704 1.17213 1.21584 1.24918 1.29092 5.15881 5.17060 5.19256 7.34269 22.42227 22.55851 22.62210 22.64040 22.65007 191.56272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S C C C C C H H H H H H H H H H 0.023715 0.056010 -0.373635 -0.670357 -0.673360 -0.640362 0.268800 0.226488 0.207015 0.232063 0.208702 0.228375 0.236336 0.231259 0.226433 0.212516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S C C C C C 0.023715 0.056010 -0.104835 -0.004791 0.000054 0.029846 0.00000 1.65109202e-01 -9.74067834e-01 4.09547109e-01 7.29718912e+01 -3.30751413e+00 7.45895355e+01 -2.00040611e+00 -5.83846592e+00 6.07424864e+01 -15.9425 -0.0041 -0.0033 -0.0031 4.7207 23.1008 169.9896 183.8136 198.9162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 169.9822 183.7834 198.9028 231.1664 268.9751 300.1305 323.5915 376.6850 471.3177 507.5882 550.8065 729.1991 941.1803 943.8750 963.2080 988.6233 1043.6247 1068.7388 1090.8569 1126.0114 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