Gaussian 09 GINC-KIMIK2028 CBGUSER 000078383 EM64L-G09RevD.01 13-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 134.523861 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:5.4,6.1/rA:14ClS1P4CCCHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25724.inp" -scrdir="/scratch/" chk=000078383.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 31 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 4 5 5 5 6 6 6 3 3 4 5 6 7 8 9 10 11 12 13 14 2.0107 1.9381 1.7902 1.7901 1.5141 1.0955 1.0957 1.0943 1.0937 1.0941 1.0944 1.0935 1.0937 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 1 1 1 2 2 4 3 3 3 6 6 7 3 3 3 9 9 10 4 4 4 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 110.0998 103.2259 103.232 117.0072 117.0125 104.5668 112.4237 109.5045 109.4486 109.6579 108.6481 107.0062 110.6227 110.9849 110.9484 107.8017 108.1489 108.2156 110.301 111.3164 111.1992 107.8394 108.1503 107.9026 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 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 167.6968 -70.1463 46.8627 -71.2377 50.9193 167.9283 59.9978 -177.8452 -60.8362 60.1423 179.7597 -59.8868 -60.9309 58.6865 179.04 167.8367 -72.5459 47.8076 177.5116 -62.82 57.5295 55.4416 175.11 -64.5406 -61.1954 58.473 178.8224 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 74 100 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 14 14 14 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= 2080 NPrTT= 9192 LenC2= 1981 LenP2D= 6281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 5.14D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00555 0.01219 0.04073 0.04165 0.05053 0.05571 0.05835 0.06379 0.06571 0.08103 0.08936 0.12228 0.12294 0.13566 0.15148 0.15825 0.16008 0.16086 0.16151 0.16708 0.18974 0.19918 0.22190 0.25110 0.26818 0.31761 0.33465 0.34205 0.34218 0.34319 0.34356 0.34384 0.34414 0.34447 0.37240 RFO step: Lambda=-9.76279094D-08. 1 2 3 0.00150190 0.00000132 0.00000000 0.00000121 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 4.38492 3.90207 3.55885 3.52875 2.91284 2.08521 2.08663 2.07946 2.08262 2.08100 2.08749 2.08806 2.08607 2.04080 1.71573 1.71697 2.02236 2.01471 1.90962 1.96065 1.84260 1.85760 1.94667 1.96659 1.88257 1.88492 1.90900 1.91208 1.90981 1.91075 1.93654 1.90822 1.95786 1.93768 1.87951 1.88671 1.89166 3.05617 -1.10174 0.89611 -1.03815 1.08713 3.08498 1.27634 -2.88156 -0.88371 1.15294 -3.05317 -0.92702 -1.03281 1.04426 -3.11277 2.93191 -1.27420 0.85195 3.10085 -1.09862 1.02078 1.03602 3.11973 -1.04405 -1.08431 0.99940 3.11881 -0.00003 0.00011 -0.00005 -0.00008 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00006 0.00011 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00028 0.00057 -0.00014 -0.00049 -0.00018 -0.00005 0.00002 0.00003 0.00000 0.00003 0.00002 0.00005 0.00003 0.00017 -0.00010 -0.00011 -0.00017 -0.00043 0.00074 0.00001 -0.00007 0.00016 0.00014 -0.00032 0.00011 -0.00023 0.00035 0.00034 -0.00008 -0.00019 -0.00019 0.00014 -0.00008 0.00019 -0.00007 -0.00003 -0.00016 0.00151 0.00164 0.00180 0.00156 0.00169 0.00185 0.00150 0.00163 0.00179 0.00152 0.00148 0.00169 0.00161 0.00158 0.00178 0.00154 0.00150 0.00171 -0.00029 -0.00033 -0.00045 -0.00029 -0.00034 -0.00046 -0.00031 -0.00035 -0.00048 -0.00018 0.00008 -0.00006 -0.00003 0.00019 0.00005 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00005 0.00005 0.00014 0.00014 -0.00017 -0.00015 0.00008 0.00011 -0.00010 -0.00002 -0.00003 0.00014 -0.00013 0.00001 -0.00007 0.00008 -0.00009 0.00001 0.00005 -0.00007 0.00008 -0.00010 0.00002 0.00002 0.00006 -0.00008 -0.00011 -0.00031 -0.00001 -0.00004 -0.00024 -0.00031 -0.00034 -0.00054 0.00043 0.00029 0.00036 0.00035 0.00022 0.00029 0.00066 0.00052 0.00060 -0.00015 -0.00012 -0.00007 -0.00008 -0.00005 0.00000 0.00001 0.00003 0.00009 -0.00046 0.00065 -0.00020 -0.00052 0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00022 0.00005 0.00003 -0.00034 -0.00059 0.00082 0.00012 -0.00017 0.00014 0.00011 -0.00018 -0.00002 -0.00022 0.00028 0.00042 -0.00017 -0.00018 -0.00013 0.00006 -0.00001 0.00009 -0.00004 -0.00001 -0.00010 0.00143 0.00153 0.00149 0.00155 0.00165 0.00161 0.00120 0.00129 0.00125 0.00194 0.00177 0.00205 0.00196 0.00179 0.00207 0.00220 0.00202 0.00230 -0.00044 -0.00045 -0.00052 -0.00037 -0.00039 -0.00046 -0.00030 -0.00032 -0.00039 4.38447 3.90272 3.55864 3.52823 2.91285 2.08521 2.08662 2.07950 2.08263 2.08101 2.08749 2.08808 2.08605 2.04102 1.71578 1.71700 2.02202 2.01413 1.91044 1.96077 1.84243 1.85774 1.94678 1.96640 1.88255 1.88470 1.90928 1.91250 1.90964 1.91057 1.93640 1.90829 1.95785 1.93777 1.87946 1.88670 1.89155 3.05760 -1.10021 0.89760 -1.03660 1.08877 3.08659 1.27754 -2.88027 -0.88246 1.15489 -3.05140 -0.92496 -1.03085 1.04605 -3.11070 2.93410 -1.27218 0.85425 3.10042 -1.09907 1.02026 1.03565 3.11934 -1.04451 -1.08461 0.99909 3.11842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000026 0.006641 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.336981e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 4 5 5 5 6 6 6 3 3 4 5 6 7 8 9 10 11 12 13 14 2.3204 2.0649 1.8833 1.8673 1.5414 1.1034 1.1042 1.1004 1.1021 1.1012 1.1047 1.105 1.1039 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 4 3 3 3 6 6 7 3 3 3 9 9 10 4 4 4 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 116.9295 98.3041 98.3751 115.8726 115.4347 109.4132 112.3368 105.5734 106.4325 111.5359 112.6771 107.8631 107.9979 109.3778 109.5542 109.4238 109.4777 110.9554 109.3331 112.1768 111.0207 107.6878 108.1004 108.3839 -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 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 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 7 7 7 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 175.1055 -63.1251 51.3434 -59.4816 62.2878 176.7564 73.1292 -165.1014 -50.6329 66.0587 -174.9337 -53.1141 -59.1757 59.8319 -178.3485 167.9858 -73.0066 48.813 177.6658 -62.9463 58.4865 59.3596 178.7475 -59.8198 -62.1263 57.2617 -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 0 134.523861 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:5.4,6.1/rA:14ClS1P4CCCHHHHHHHH/rB:;s1s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.236892 0.000000 2.010699 1.938083 0.000000 2.982440 3.179970 1.790229 0.000000 2.982462 3.179945 1.790092 2.832201 0.000000 4.374926 3.732898 2.750510 1.514092 3.236781 0.000000 3.220002 3.319289 2.390567 1.095546 3.799529 2.146792 0.000000 2.995323 4.092754 2.389953 1.095744 3.018637 2.134036 1.761554 0.000000 3.135486 3.413154 2.404554 3.796766 1.094317 4.295993 4.673731 3.971469 0.000000 3.981430 3.401091 2.408946 3.148213 1.093738 3.022911 4.147116 3.486571 1.767946 0.000000 3.137803 4.114125 2.408701 2.931377 1.094069 3.385029 3.958902 2.711067 1.772112 1.772389 0.000000 5.127301 4.692248 3.718276 2.154086 4.233716 1.094428 2.456586 2.478078 5.314292 4.028756 4.208943 0.000000 4.649126 4.147825 2.994587 2.166083 2.822179 1.093493 3.065200 2.475084 3.886065 2.394796 2.850351 1.768262 0.000000 4.780163 3.313656 2.947443 2.164788 3.586825 1.093707 2.527767 3.056463 4.538528 3.205848 4.019699 1.771924 1.768389 0.000000 2.0433361 1.6037440 1.2324890 -9.90995 -9.19041 -7.64445 -7.01465 -7.00252 -7.00220 -6.43710 -5.66974 -5.65752 -5.65589 -4.65525 -4.65140 -4.64956 -0.83293 -0.74529 -0.70115 -0.66447 -0.60140 -0.50818 -0.44720 -0.44098 -0.41730 -0.39845 -0.38392 -0.36465 -0.34959 -0.33713 -0.32427 -0.28853 -0.28526 -0.20805 -0.20155 -0.04569 0.00640 0.03783 0.05148 0.08212 0.09008 0.11173 0.14023 0.14318 0.14645 0.16951 0.17467 0.18701 0.22187 0.23437 0.24789 0.25168 0.27260 0.29077 0.30659 0.39569 0.40777 0.45007 0.50725 0.51887 0.53656 0.56666 0.58585 0.60934 0.61980 0.68839 0.70519 0.72401 0.83727 0.85827 0.89235 0.90907 1.02002 1.03636 1.04640 1.07331 1.09032 1.10273 1.19401 1.26357 4.62747 4.63688 4.71357 5.14514 5.15215 5.24287 5.87625 5.88214 5.91279 6.33268 7.32880 8.63775 22.50962 22.55668 22.62594 166.72922 191.50577 217.50686 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 91 92 93 94 95 96 97 98 99 100 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|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|V|V -100.70722 -88.03960 -76.45364 -9.92714 -9.92112 -9.90995 -9.19041 -7.64445 -7.01465 -7.00252 -7.00220 -6.43710 -5.66974 -5.65752 -5.65589 -4.65525 -4.65140 -4.64956 -0.83293 -0.74529 -0.70115 -0.66447 -0.60140 -0.50818 -0.44720 -0.44098 -0.41730 -0.39845 -0.38392 -0.36465 -0.34959 -0.33713 -0.32427 -0.28853 -0.28526 -0.20805 -0.20155 -0.04569 0.00640 0.03783 0.05148 0.08212 0.09008 0.11173 0.14023 0.14318 0.14645 0.16951 0.17467 0.18701 0.22187 0.23437 0.24789 0.25168 0.27260 0.29077 0.30659 0.39569 0.40777 0.45007 0.50725 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0.08561 -0.05945 0.11236 0.00386 -1.14414 0.13989 0.73774 -0.09575 0.57060 0.01275 0.00892 0.01180 -0.00645 0.00037 -0.00804 0.00231 0.00479 0.01571 0.03392 -0.00169 0.01568 0.01957 -0.00803 0.00788 0.00655 0.00051 0.00305 0.00002 0.00004 0.00022 -0.00005 -0.00007 0.00357 0.00077 0.00071 0.00027 -0.00026 0.00023 0.00321 -0.00044 0.00066 0.00008 0.00252 -0.00034 0.00001 -0.00976 -0.00075 -0.00764 -0.01251 0.03008 0.00016 -0.05042 0.00446 -0.00107 -0.03408 0.09510 -0.04235 -0.09279 0.08970 0.02542 -0.03990 -0.08417 0.00772 -0.03461 -0.14049 0.12180 -0.21002 -0.22660 -0.39841 0.01467 0.87740 0.56568 -0.30002 1.54484 0.42520 0.75613 -0.86112 -0.11403 0.21419 0.08233 -0.22287 0.70630 0.32906 0.44939 -0.63300 -0.55626 -0.52392 0.53778 0.00879 -0.34973 -1.22407 0.04654 0.18175 -0.27461 -0.09376 0.06749 -0.42464 -0.11534 0.12488 -0.94878 -0.86376 0.08899 0.06624 0.01438 2.09615 -0.53988 -1.68641 0.65633 -0.20276 -0.14993 -0.11129 -0.01876 0.05569 -0.02774 0.05225 -0.03725 0.03150 -0.09317 -0.20462 -0.01668 -0.04532 -0.09852 0.05403 -0.11408 -0.04292 -0.00874 -0.00980 -0.00001 0.00000 -0.00002 -0.00024 -0.00011 -0.00047 -0.00020 0.00000 -0.00004 -0.00005 0.00006 -0.00032 -0.00003 0.00005 0.00006 -0.00003 0.00028 -0.00003 0.01117 -0.05395 -0.05151 -0.02011 0.11225 0.05810 0.03422 -0.09871 -0.04234 -0.08604 -0.10254 -0.03136 -0.03554 -0.19307 0.10551 0.01185 0.01508 0.00630 0.00633 0.01547 -0.00135 0.00001 -0.02526 -0.00728 -0.03040 -0.02057 -0.09308 0.03796 -0.04086 0.00509 0.11892 0.03961 0.04511 0.12328 0.01995 0.01715 -0.01342 -0.00116 0.02403 -0.04349 -0.05206 -0.05997 0.03179 0.02959 0.01408 -0.14459 0.02633 0.00766 0.03813 -0.08380 -0.03037 -0.03572 0.09915 0.03122 0.19925 0.02085 0.96995 0.26154 -0.09404 0.30875 0.06598 -0.14545 -0.84113 0.64587 -0.01422 0.02521 0.00062 0.00552 -0.01061 -0.00928 -0.00354 0.00560 0.01244 0.02450 -0.00235 0.01530 0.02443 -0.00484 0.00893 0.00430 0.00000 0.00289 0.00000 0.00006 -0.00002 0.00023 0.00052 0.00416 0.00013 0.00080 0.00012 0.00007 -0.00042 -0.00012 0.00007 -0.00001 -0.00042 -0.00185 -0.00157 -0.00101 -0.00661 -0.00531 -0.00111 -0.00095 0.02376 0.00581 0.03112 -0.05303 -0.02999 -0.06819 -0.05141 -0.04050 -0.03054 -0.15940 0.07941 0.00610 0.02847 0.01889 -0.01569 0.01016 0.01530 -0.27597 -0.41158 -0.75205 -0.22498 -0.35993 -0.84682 0.58524 -0.04383 -0.05754 1.36025 1.09758 -0.08334 0.85777 0.21242 0.57258 -0.33191 0.04289 -0.34462 -0.58202 -0.65891 -0.67038 -0.07051 0.03344 0.60195 -0.23140 0.16029 -0.00086 0.43095 -0.18300 -0.31471 -0.19886 -0.10887 0.16095 -1.27994 -0.98105 -1.34764 -0.48590 0.38003 -1.01263 -0.31390 0.27263 1.98358 -0.44964 0.17815 0.00023 0.11788 0.00186 0.03419 0.05112 0.04412 -0.01173 -0.00144 0.00998 -0.07343 -0.00722 -0.13027 0.03706 -0.12523 0.00414 -0.01241 -0.00153 -0.00001 -0.00001 -0.00003 -0.00025 0.00005 -0.00041 -0.00021 -0.00012 -0.00006 -0.00006 0.00002 -0.00045 0.00004 -0.00020 -0.00008 -0.00030 0.00000 -0.00030 0.01064 -0.05164 -0.05153 -0.01055 0.10891 0.04957 0.02625 0.11416 -0.04805 0.04145 -0.01200 -0.09960 0.16449 0.01202 -0.16487 0.00318 0.00604 -0.01277 0.01158 0.01761 0.00779 0.02447 -0.02283 0.01099 -0.02889 -0.05050 0.06873 -0.03060 -0.01359 0.11980 -0.05433 0.05806 -0.06279 -0.00573 0.02869 -0.05644 -0.06954 -0.01212 -0.04413 0.00407 -0.04126 -0.05216 0.07444 -0.01414 -0.00365 -0.13691 -0.04164 -0.08934 -0.03686 0.03941 -0.02499 -0.03144 0.01153 0.05160 0.26644 -0.08947 0.22910 -0.99798 0.19370 -0.23590 0.26805 -0.67685 0.47026 0.52467 0.02018 0.02117 0.03735 -0.01872 0.01336 -0.00411 0.00305 0.00614 0.02012 0.03528 0.00259 0.01656 0.02111 -0.01004 0.00607 0.00628 0.00133 0.00307 -0.00001 0.00003 0.00002 0.00046 0.00003 0.00388 -0.00017 0.00059 0.00004 0.00011 -0.00020 0.00058 -0.00030 0.00103 0.00051 0.00056 0.00127 0.00122 -0.00731 -0.00048 -0.00527 -0.00268 0.01945 0.00566 0.00247 0.04813 -0.02521 0.02995 -0.01160 -0.09654 0.11092 0.00545 -0.11937 -0.01350 0.01230 0.05667 0.01469 0.04097 0.09848 0.04700 -0.17642 -0.60810 -0.31024 -0.56053 0.55219 -0.90642 -0.25391 1.92780 -0.50871 0.56550 -0.24074 0.00230 -0.20329 0.17183 -0.37596 0.23582 -0.30272 0.52065 -0.11807 -0.68339 0.00015 -0.35681 -0.06551 -0.17823 -0.25056 -0.13772 -0.19093 -0.26133 -0.32427 -0.07967 -0.07533 0.08212 -1.22505 -0.86079 0.02471 1.78766 -0.29469 0.10127 -0.19746 1.33354 -0.90104 -0.20150 -0.08013 0.04724 -0.11782 0.07801 -0.07548 -0.01584 0.01084 -0.01187 -0.01964 -0.02746 -0.02850 0.00875 -0.12217 0.04772 -0.10688 -0.00469 -0.00693 0.00228 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 91 92 93 94 95 96 97 98 99 100 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74385 1.22401 0.97412 1.01225 1.07562 0.94129 1.79349 1.79730 1.79848 0.22772 0.22750 0.22753 0.80927 0.85667 0.87039 0.79672 0.84437 0.89982 0.74108 1.22732 0.97758 1.01025 1.05970 0.96102 1.80304 1.78797 1.80566 0.21098 0.21291 0.21050 0.74743 0.57035 0.78149 0.84968 0.32837 0.90361 0.74225 1.22728 0.95387 1.02597 0.99044 0.61394 1.83111 1.83367 1.83294 0.16398 0.16134 0.16407 0.59137 0.65181 0.60882 0.43673 0.40558 0.46128 1.17415 0.81425 0.71257 0.71351 0.87033 0.93674 0.93197 0.04554 0.18917 0.20628 1.17410 0.81435 0.71492 0.78083 0.95916 0.93724 0.89347 0.24968 0.18858 0.13925 1.17418 0.81439 0.72390 0.67286 0.87409 0.93999 0.91968 0.13772 0.21127 0.18685 0.50691 0.19581 0.50864 0.23259 0.50163 0.20414 0.50324 0.21793 0.50444 0.23753 0.51234 0.24718 0.51622 0.25578 0.51060 0.23821 3.4615 -3.0373 -1.4821 4.8377 -61.2960 -65.8990 -57.2924 1.0177 2.6303 1.0722 0.1998 -4.4032 4.2034 1.0177 2.6303 1.0722 64.4190 -30.1931 -14.3098 24.9910 -7.4687 -5.2386 19.8115 -8.4440 -4.7712 -1.9161 -714.6050 -509.9223 -294.5040 1.0556 36.4411 2.3976 11.0660 30.0292 9.6502 -210.9354 -165.0888 -140.5250 3.7054 7.7643 1.9836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.523861 AuxInfo=1/0/N:6,5,4,3,2;1/CRV:5.1;/rA:14Cl0S1PCCCHHHHHHHH/rB:;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.740049 0.000000 2.320401 2.064885 0.000000 3.192678 3.347278 1.883261 0.000000 3.183303 3.326064 1.867333 3.061265 0.000000 4.657430 3.761924 2.851158 1.541411 3.636414 0.000000 3.243250 3.497832 2.424889 1.103447 3.961142 2.200514 0.000000 3.124151 4.253475 2.437710 1.104195 3.128681 2.215305 1.784468 0.000000 3.300611 3.485176 2.442872 3.989239 1.100403 4.651921 4.765821 4.083455 0.000000 4.208973 3.513253 2.463155 3.365997 1.102074 3.450605 4.360147 3.559950 1.797788 0.000000 3.179941 4.263114 2.464981 3.161400 1.101219 3.858810 4.093703 2.834539 1.797689 1.815305 0.000000 5.355690 4.755097 3.824753 2.173387 4.614481 1.104653 2.528962 2.563902 5.662777 4.443973 4.669972 0.000000 5.020870 4.123066 3.100245 2.209677 3.274381 1.104956 3.128394 2.577180 4.325706 2.833098 3.451116 1.784066 0.000000 5.054193 3.281121 3.042826 2.194372 4.037202 1.103902 2.557138 3.127808 4.928350 3.755710 4.511802 1.787894 1.791343 0.000000 1.8084507 1.3581902 1.0617462 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 9192 LenC2= 1959 LenP2D= 6149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 7.18D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1317.80701242304 -1317.89382463473 -0.086812211688 -1318.00176102099 -0.107936386261 -1318.02600518786 -0.024244166875 -1318.05590281489 -0.029897627029 -1318.05666675771 -0.000763942819 -1318.05673189519 -0.000065137479 -1318.05673441102 -0.000002515827 -1318.05687680938 -0.000142398364 -1318.05687697264 -0.000000163265 -1318.05687696362 0.000000009026 -1318.05687700415 -0.000000040531 -1318.05687700493 -0.000000000779 -1318.05687700506 -0.000000000133 -1318.05687700509 -0.000000000025 -1318.05687700508 0.000000000010 -1318.05687701 16 1.314966623502e+03 -4.075135562872e+03 9.674226058749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36184834e+00 -1.19496191e+00 -5.83118749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 16 15 6 6 6 1 1 1 1 1 1 1 1 -0.062602329 -0.058160511 0.038343485 -0.010241547 0.069263794 0.000693099 0.041908620 0.009781322 -0.025932776 0.022661981 -0.013140179 0.020171458 -0.000209611 -0.011202539 -0.027812633 0.007958017 0.005699101 -0.005026108 -0.003967934 0.001995315 0.004986083 -0.003768503 -0.006747414 0.001118538 -0.004600172 0.001183113 -0.001264969 0.003042262 0.004212101 -0.001867864 0.001012031 -0.006399075 0.000781203 0.004747838 -0.001415825 0.002799085 0.002804992 -0.002583697 -0.006684384 0.001254357 0.007514493 -0.000304217 0.069263794 0.021080959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1318.09501290168 -1318.09504277751 -0.000029875830 -1318.09504261915 0.000000158363 -1318.09504280600 -0.000000186846 -1318.09512626887 -0.000083462879 -1318.09512642350 -0.000000154622 -1318.09512640623 0.000000017261 -1318.09512643347 -0.000000027237 -1318.09512643432 -0.000000000852 -1318.09512643459 -0.000000000264 -1318.09512643461 -0.000000000020 -1318.09512643461 0.000000000000 -1318.09512643 12 1.313977323539e+03 -4.012316641131e+03 9.367728574263e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 89 90 91 92 93 94 95 96 97 98 99 100 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 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 V V -100.682861 -88.066323 -76.459071 -9.944648 -9.935258 -9.918415 -9.160999 -7.666775 -6.985589 -6.973951 -6.973872 -6.433574 -5.692854 -5.681379 -5.677588 -4.651452 -4.648930 -4.647573 -0.767554 -0.718137 -0.693844 -0.652496 -0.599732 -0.508485 -0.437187 -0.428789 -0.413091 -0.392515 -0.381297 -0.357943 -0.336555 -0.332582 -0.324783 -0.261769 -0.261248 -0.221623 -0.208377 -0.114692 -0.036705 0.019150 0.023682 0.069288 0.082500 0.111731 0.131136 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74386 1.22400 0.97425 1.01312 1.07580 0.94434 1.79390 1.79494 1.79772 0.22919 0.22916 0.22879 0.79520 0.80834 0.84604 0.88064 0.89342 0.94694 0.74114 1.22723 0.97877 1.00955 1.07787 0.94309 1.80274 1.78419 1.80604 0.21144 0.21377 0.21085 0.73559 0.50992 0.78027 0.87707 0.36386 0.93798 0.74234 1.22715 0.95606 1.02567 0.98905 0.68089 1.82863 1.83056 1.83049 0.16644 0.16372 0.16565 0.53237 0.58373 0.56344 0.46263 0.44252 0.42175 1.17430 0.81427 0.71479 0.74995 0.83003 0.92443 0.91487 0.06917 0.18594 0.21124 1.17421 0.81438 0.71740 0.80304 0.95545 0.92807 0.85325 0.24488 0.19247 0.14602 1.17423 0.81441 0.72404 0.68238 0.85931 0.92970 0.91900 0.13298 0.20295 0.19729 0.50381 0.20220 0.50487 0.23295 0.49910 0.20466 0.50065 0.23003 0.50087 0.23381 0.50761 0.25339 0.50976 0.26930 0.50570 0.24272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S P C C C H H H H H H H H -0.219660 -0.211375 0.386920 -0.588981 -0.829177 -0.636311 0.293984 0.262180 0.296242 0.269322 0.265324 0.239000 0.220948 0.251585 0.00000 1.56597386e+00 -8.94461016e-01 -7.52283838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9803 -2.2735 -1.9121 4.9667 -61.9303 -66.0844 -57.3787 -0.4738 3.6695 2.1724 -0.1325 -4.2866 4.4191 -0.4738 3.6695 2.1724 63.6151 -29.4228 -11.3138 23.9672 -5.3462 -5.3131 18.8839 -8.9255 -3.7645 -3.2517 -759.8988 -605.0604 -331.3992 -36.0115 32.1642 -30.5432 34.7426 21.6126 34.0471 -237.7414 -178.8044 -165.4124 13.0302 5.6979 -9.7435 0 -1318.0951264 7.508E-9 4.659E-5 -0.0984937,-3.1869975,3.2854912,-0.3522725,2.7282035,1.6151448 C01 [X(C3H8Cl1P1S1)] 1.5659739 -0.894461 -0.7522838 @ 0.000023427 0.000012095 -0.000010512 -0.000012720 0.000106876 -0.000013761 0.000041234 -0.000228367 -0.000023675 -0.000056640 0.000045861 -0.000015175 0.000006773 0.000071870 0.000106389 0.000011413 0.000004580 0.000002304 -0.000006890 0.000003820 0.000002959 0.000012486 0.000004731 0.000007291 -0.000008250 0.000004855 -0.000004528 -0.000001967 -0.000018268 -0.000013204 -0.000018608 -0.000009275 -0.000020245 0.000002135 0.000003561 -0.000004892 0.000003048 0.000000940 -0.000004451 0.000004559 -0.000003281 -0.000008499 134.523861 AuxInfo=1/0/N:6,5,4,3,2;1/CRV:5.1;/rA:14Cl0S1PCCCHHHHHHHH/rB:;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078383 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H8ClPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.523861 0 1 AuxInfo=1/0/N:6,5,4,3,2;1/CRV:5.1;/rA:14Cl0S1PCCCHHHHHHHH/rB:;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26362.inp" -scrdir="/scratch/" chk=000078383-Freq.chk nprocshared=8 mem=31GB #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 000078383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 31 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000188 0.000055 0.067200 0.025989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.408450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 443.4713271285 100 212 100 37 37 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.523861 AuxInfo=1/0/N:6,5,4,3,2;1/CRV:5.1;/rA:14Cl0S1PCCCHHHHHHHH/rB:;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.740049 0.000000 2.320401 2.064886 0.000000 3.192678 3.347278 1.883261 0.000000 3.183303 3.326064 1.867334 3.061266 0.000000 4.657430 3.761924 2.851158 1.541411 3.636414 0.000000 3.243249 3.497832 2.424888 1.103446 3.961142 2.200514 0.000000 3.124151 4.253475 2.437710 1.104196 3.128682 2.215306 1.784468 0.000000 3.300611 3.485176 2.442873 3.989239 1.100403 4.651921 4.765821 4.083455 0.000000 4.208973 3.513253 2.463155 3.365997 1.102074 3.450605 4.360147 3.559951 1.797789 0.000000 3.179941 4.263114 2.464981 3.161401 1.101220 3.858810 4.093703 2.834540 1.797689 1.815305 0.000000 5.355691 4.755097 3.824753 2.173387 4.614481 1.104653 2.528962 2.563903 5.662777 4.443974 4.669973 0.000000 5.020870 4.123066 3.100245 2.209677 3.274381 1.104956 3.128394 2.577180 4.325707 2.833099 3.451116 1.784066 0.000000 5.054193 3.281121 3.042826 2.194372 4.037202 1.103901 2.557138 3.127808 4.928350 3.755711 4.511802 1.787894 1.791343 0.000000 C3H8ClPS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.523861 AuxInfo=1/0/N:6,5,4,3,2;1/CRV:5.1;/rA:14Cl0S1PCCCHHHHHHHH/rB:;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 1.8084507 1.3581902 1.0617462 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= 2080 NPrTT= 9192 LenC2= 1959 LenP2D= 6149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 7.18D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 97 97 97 97 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1317.85442189845 -1317.92807049727 -0.073648598824 -1317.91854690039 0.009523596881 -1317.65539113689 0.263155763503 -1317.65542088602 -0.000029749135 -1317.48304678279 0.172374103234 -1317.78426277501 -0.301215992225 -1317.52454148186 0.259721293148 -1318.08356147986 -0.559019997999 -1318.09422852806 -0.010667048196 -1318.09501448335 -0.000785955292 -1318.09510984994 -0.000095366588 -1318.09511565829 -0.000005808350 -1318.09511622845 -0.000000570166 -1318.09511631490 -0.000000086448 -1318.09511632195 -0.000000007047 -1318.09511632217 -0.000000000218 -1318.09511632224 -0.000000000072 -1318.09511632222 0.000000000021 -1318.09511632 19 1.313977392661e+03 -4.012316594562e+03 9.367727584500e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727579. IVT= 50142 IEndB= 50142 NGot= 4160749568 MDV= 4147945652 LenX= 4147945652 LenY= 4147935211 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13696381. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.18D-15 2.22D-09 XBig12= 2.50D+02 1.16D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.18D-15 2.22D-09 XBig12= 7.40D+01 1.81D+00. 42 vectors produced by pass 2 Test12= 5.18D-15 2.22D-09 XBig12= 5.00D-01 2.04D-01. 42 vectors produced by pass 3 Test12= 5.18D-15 2.22D-09 XBig12= 2.57D-04 1.96D-03. 24 vectors produced by pass 4 Test12= 5.18D-15 2.22D-09 XBig12= 2.50D-08 2.90D-05. 3 vectors produced by pass 5 Test12= 5.18D-15 2.22D-09 XBig12= 1.19D-12 2.04D-07. 1 vectors produced by pass 6 Test12= 5.18D-15 2.22D-09 XBig12= 1.74D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 196 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.812 -13.292 95.658 -0.024 -3.284 67.654 198.438 -85.555 239.642 -2.200 -15.822 109.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT162.200S 2017-06-13T11:08:58.000+02:00 -100.68287 -88.06632 -76.45907 -9.94464 -9.93525 -9.91842 -9.16100 -7.66677 -6.98559 -6.97396 -6.97388 -6.43358 -5.69285 -5.68138 -5.67759 -4.65146 -4.64893 -4.64758 -0.76755 -0.71814 -0.69384 -0.65250 -0.59973 -0.50849 -0.43718 -0.42879 -0.41309 -0.39251 -0.38130 -0.35794 -0.33656 -0.33258 -0.32479 -0.26177 -0.26125 -0.22163 -0.20837 -0.11470 -0.03670 0.01916 0.02368 0.06930 0.08250 0.11175 0.13114 0.13721 0.13976 0.15915 0.16550 0.17468 0.21893 0.22385 0.23707 0.24927 0.26020 0.28278 0.29467 0.37075 0.40124 0.43247 0.48923 0.50104 0.54087 0.55740 0.58185 0.60025 0.61682 0.70337 0.71323 0.71798 0.83556 0.85140 0.87469 0.88777 0.98487 1.02865 1.03541 1.06177 1.07744 1.07759 1.12048 1.23350 4.60172 4.67408 4.70279 5.11998 5.13188 5.20859 5.89444 5.90551 5.92947 6.29392 7.25614 8.59091 22.49767 22.52810 22.60401 166.67624 191.43925 217.45016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S P C C C H H H H H H H H -0.219701 -0.211345 0.386903 -0.588885 -0.829048 -0.636349 0.293963 0.262152 0.296205 0.269294 0.265283 0.238999 0.220937 0.251592 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl S P C C C -0.219701 -0.211345 0.386903 -0.032770 0.001734 0.075179 0.00000 -1.08078780e+00 -1.36479528e+00 8.87504210e-01 9.28120579e+01 -1.32924985e+01 9.56578692e+01 -2.44145683e-02 -3.28377408e+00 6.76535862e+01 -10.9747 -7.1904 -0.0028 -0.0015 0.0036 6.5718 59.3848 122.0481 142.3274 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 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 59.3821 122.0253 142.3076 149.5956 181.5753 192.3911 212.5109 257.5558 287.4747 406.2247 512.0010 649.8939 697.6606 767.9352 943.2319 948.4380 994.8698 1046.3984 1056.1618 1240.2457 1269.0593 1336.8379 1396.0402 1422.7062 1428.6549 1439.8436 1473.0023 1479.8644 2989.1487 3014.5359 3027.8797 3080.3439 3090.6412 3108.3811 3136.2720 3145.9360 2.3797 4.2784 4.8564 1.1982 1.6818 2.6369 3.8069 1.6178 5.6588 6.0939 7.4854 4.8893 3.5062 1.3804 1.2767 1.2729 1.7993 2.1271 1.3839 1.1905 1.2992 1.1556 1.1822 1.0543 1.0667 1.0497 1.0389 1.0483 1.0355 1.0311 1.0595 1.1007 1.0999 1.1035 1.1027 1.1018 0.0049 0.0375 0.0579 0.0158 0.0327 0.0575 0.1013 0.0632 0.2755 0.5925 1.1561 1.2167 1.0055 0.4796 0.6692 0.6746 1.0493 1.3723 0.9096 1.0790 1.2328 1.2167 1.3575 1.2573 1.2828 1.2821 1.3281 1.3527 5.4510 5.5205 5.7232 6.1536 6.1904 6.2816 6.3907 6.4246 1.7166 0.8229 3.0058 0.2691 0.6401 4.3988 5.5715 0.9758 16.4100 41.7990 41.5874 26.6701 10.0252 31.5299 30.2275 32.4606 5.0263 14.4569 24.5589 5.1743 2.5476 14.3754 17.1421 8.2902 4.0877 18.5804 18.4846 9.6470 21.9431 2.2327 3.7097 15.4450 8.6013 13.1019 2.4559 0.9993 17 16 15 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.06 0.05 -0.01 -0.01 0.02 -0.05 -0.02 0.06 -0.11 -0.12 -0.05 -0.05 0.04 -0.14 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