Gaussian 09 GINC-KIMIK2021 CBGUSER 000013626 EM64L-G09RevD.01 20-Apr-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 167.59229999999997 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:17ClS3O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s2;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7583.inp" -scrdir="/scratch/" chk=000013626.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 000013626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 4 4 5 5 6 6 7 7 8 8 10 10 10 9 3 4 10 5 6 7 11 8 12 9 13 9 14 15 16 17 1.721 1.5033 1.7928 1.8127 1.3948 1.3949 1.3949 1.0867 1.3949 1.0871 1.395 1.0871 1.395 1.087 1.0928 1.0927 1.0927 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 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 3 3 4 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 2 15 15 16 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 10 10 5 6 6 7 11 11 8 12 12 9 13 13 9 14 14 7 8 8 15 16 17 16 17 17 106.7106 107.0452 97.5363 119.9991 119.9972 120.0037 119.9967 121.4248 118.5775 120.005 120.8481 119.1469 120.0076 119.2082 120.7842 119.9917 119.2046 120.8037 120.0028 120.0018 119.9954 110.1143 108.425 109.5869 109.2968 110.1554 109.2315 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 D32 D33 D34 3 3 10 10 3 3 3 4 4 4 2 2 6 6 2 2 5 5 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 14 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 5 6 15 16 17 15 16 17 7 11 7 11 8 12 8 12 9 13 9 13 9 14 9 14 1 8 1 8 1 7 1 7 -20.395 159.6648 89.9966 -89.9436 52.4806 -67.0538 173.7995 -57.6358 -177.1703 63.6831 -179.9418 -0.2849 -0.0016 179.6552 179.9455 -0.0295 0.0053 -179.9697 -0.0049 179.9016 -179.6715 0.235 -0.0024 -179.9748 179.973 0.0006 179.9367 0.0078 0.0317 -179.8972 -179.933 -0.0041 0.0389 179.9678 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 88 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16519 LenC2= 3131 LenP2D= 10624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.51D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00629 0.01750 0.02121 0.02156 0.02156 0.02156 0.02157 0.02159 0.02219 0.02579 0.07459 0.07877 0.08695 0.12091 0.13864 0.14699 0.16000 0.16000 0.16014 0.16080 0.16490 0.17682 0.20940 0.22121 0.23064 0.24805 0.25000 0.25230 0.26741 0.31701 0.34497 0.34515 0.34603 0.35154 0.35157 0.35167 0.35244 0.42397 0.42418 0.45832 0.46377 0.46530 0.48054 0.55058 RFO step: Lambda=-1.16841124D-06. 1 2 3 0.00146132 0.00000148 0.00000000 0.00000118 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.44495 3.16219 3.61771 3.65429 2.65236 2.65845 2.67145 2.07575 2.67421 2.07110 2.66382 2.06673 2.66511 2.06631 2.07693 2.07780 2.07937 1.80129 1.80614 1.67590 2.01326 2.12653 2.14214 2.07378 2.07019 2.13919 2.07098 2.12324 2.08895 2.07060 2.10962 2.10295 2.07069 2.10907 2.10340 2.07541 2.06981 2.13794 1.85153 1.84353 1.90678 1.94569 1.95810 1.95141 -0.01476 3.07432 1.82486 -1.36925 0.83329 -1.23402 2.94751 -1.00211 -3.06943 1.11210 3.11068 -0.02392 0.02212 -3.11248 -3.10833 0.02667 -0.02315 3.11184 -0.00721 3.13994 3.12709 -0.00894 0.00927 -3.13874 -3.12586 0.00932 -3.13979 -0.00595 -0.00373 3.13011 3.13875 0.00489 0.00355 -3.13031 -0.00024 0.00038 -0.00006 -0.00034 0.00016 0.00007 -0.00009 0.00004 0.00000 0.00005 0.00014 0.00005 0.00006 0.00005 0.00003 0.00009 0.00009 0.00007 -0.00003 0.00010 0.00005 0.00006 -0.00011 0.00005 -0.00007 0.00003 0.00006 0.00000 -0.00006 0.00007 -0.00005 -0.00002 0.00005 -0.00004 -0.00001 0.00007 0.00005 -0.00011 0.00001 0.00009 0.00011 -0.00005 -0.00005 -0.00008 0.00002 0.00000 0.00002 0.00000 0.00004 0.00006 0.00005 -0.00005 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00058 0.00006 -0.00054 -0.00070 0.00013 -0.00007 0.00002 0.00003 0.00005 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00027 -0.00009 0.00012 -0.00034 0.00043 -0.00011 0.00007 -0.00017 0.00010 0.00000 0.00014 -0.00014 0.00006 -0.00013 0.00007 0.00016 -0.00019 0.00003 0.00013 0.00004 -0.00017 0.00020 0.00003 0.00004 -0.00010 0.00005 -0.00019 -0.00080 -0.00125 -0.00091 -0.00136 -0.00088 -0.00088 -0.00069 -0.00062 -0.00061 -0.00043 -0.00046 -0.00104 -0.00003 -0.00060 0.00034 0.00001 -0.00015 -0.00048 0.00012 0.00013 0.00072 0.00073 0.00022 0.00010 0.00055 0.00043 0.00011 -0.00005 0.00010 -0.00006 -0.00028 -0.00012 -0.00016 0.00000 -0.00112 0.00037 -0.00059 -0.00193 0.00039 0.00011 -0.00026 0.00010 -0.00004 0.00013 0.00030 0.00013 0.00010 0.00014 0.00007 0.00028 0.00026 0.00098 0.00004 0.00076 0.00019 0.00036 -0.00059 0.00024 -0.00048 0.00024 0.00031 0.00013 -0.00043 0.00035 -0.00033 -0.00002 0.00028 -0.00029 0.00001 0.00035 0.00024 -0.00060 0.00004 0.00071 0.00081 -0.00048 -0.00035 -0.00059 0.00234 0.00157 0.00276 0.00199 0.00312 0.00331 0.00317 0.00188 0.00207 0.00193 0.00000 0.00086 0.00075 0.00160 0.00038 0.00050 -0.00042 -0.00029 -0.00061 0.00012 -0.00151 -0.00077 -0.00003 0.00070 -0.00015 0.00058 -0.00015 0.00018 -0.00088 -0.00055 0.00048 0.00015 -0.00025 -0.00058 -0.00170 0.00043 -0.00112 -0.00264 0.00052 0.00004 -0.00024 0.00013 0.00001 0.00013 0.00031 0.00015 0.00011 0.00017 0.00010 0.00025 0.00025 0.00071 -0.00006 0.00089 -0.00015 0.00079 -0.00070 0.00031 -0.00065 0.00034 0.00030 0.00027 -0.00058 0.00041 -0.00046 0.00005 0.00044 -0.00048 0.00004 0.00048 0.00029 -0.00077 0.00023 0.00075 0.00084 -0.00058 -0.00030 -0.00077 0.00154 0.00032 0.00185 0.00063 0.00224 0.00243 0.00248 0.00126 0.00146 0.00150 -0.00046 -0.00018 0.00072 0.00100 0.00073 0.00051 -0.00056 -0.00078 -0.00049 0.00026 -0.00079 -0.00004 0.00019 0.00080 0.00039 0.00100 -0.00004 0.00013 -0.00078 -0.00061 0.00019 0.00002 -0.00041 -0.00058 3.44325 3.16262 3.61659 3.65166 2.65288 2.65849 2.67121 2.07588 2.67422 2.07123 2.66412 2.06689 2.66523 2.06647 2.07703 2.07805 2.07962 1.80200 1.80608 1.67678 2.01311 2.12732 2.14144 2.07409 2.06954 2.13953 2.07129 2.12351 2.08837 2.07101 2.10915 2.10300 2.07113 2.10859 2.10344 2.07590 2.07010 2.13717 1.85177 1.84428 1.90762 1.94511 1.95780 1.95064 -0.01322 3.07464 1.82670 -1.36862 0.83553 -1.23159 2.94998 -1.00085 -3.06797 1.11360 3.11022 -0.02410 0.02284 -3.11148 -3.10760 0.02718 -0.02372 3.11106 -0.00770 3.14019 3.12631 -0.00899 0.00945 -3.13794 -3.12547 0.01032 -3.13983 -0.00582 -0.00451 3.12950 3.13894 0.00491 0.00313 -3.13090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000083 0.006256 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.519565e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 4 4 5 5 6 6 7 7 8 8 10 10 10 9 3 4 10 5 6 7 11 8 12 9 13 9 14 15 16 17 1.823 1.6734 1.9144 1.9338 1.4036 1.4068 1.4137 1.0984 1.4151 1.096 1.4096 1.0937 1.4103 1.0934 1.0991 1.0995 1.1004 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 3 3 4 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 2 15 15 16 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 10 10 5 6 6 7 11 11 8 12 12 9 13 13 9 14 14 7 8 8 15 16 17 16 17 17 103.2063 103.4842 96.0217 115.3511 121.8411 122.7358 118.819 118.6131 122.5666 118.6585 121.6526 119.6878 118.6368 120.8721 120.4903 118.642 120.8409 120.5161 118.9123 118.5914 122.4949 106.0851 105.6264 109.2505 111.4797 112.1909 111.8077 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D32 D33 3 3 10 10 3 3 3 4 4 4 2 2 6 6 2 2 5 5 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 5 6 15 16 17 15 16 17 7 11 7 11 8 12 8 12 9 13 9 13 9 14 9 14 1 8 1 8 1 7 1 -0.8457 176.1457 104.5566 -78.452 47.7443 -70.7043 168.8797 -57.4167 -175.8653 63.7187 178.229 -1.3703 1.2674 -178.3318 -178.0941 1.5278 -1.3266 178.2954 -0.4133 179.905 179.1693 -0.5124 0.5309 -179.8366 -179.0987 0.5339 -179.8965 -0.3409 -0.2136 179.342 179.837 0.28 0.2032 -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 = 0.0|-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 0 167.59229999999997 AuxInfo=1/0/N:10,7,8,5,6,9,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:17ClS3O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s2;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.303583 0.000000 6.888425 1.503312 0.000000 4.510787 1.792797 2.650278 0.000000 4.000181 2.767657 2.968561 1.394758 0.000000 4.000149 2.767745 3.916009 1.394898 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-0.02695 0.05676 -0.04418 -0.06999 -0.05838 -0.10740 0.03158 0.00250 -0.04887 0.01282 0.06142 -0.04055 0.00064 -0.00907 0.00147 -0.15465 -0.13197 0.03490 0.03116 0.00204 -0.08780 0.20802 0.11006 -0.52859 -0.81918 -1.03093 -0.41276 0.56551 0.51372 -1.02311 0.79262 -0.44364 0.30803 -0.36854 0.43626 0.55439 0.58641 0.04606 -0.10987 0.04846 0.25231 0.23686 0.00096 0.27445 -0.20465 0.19135 -0.01688 -0.00052 -0.06102 -0.32842 0.01988 0.28760 0.19823 0.15845 -0.02862 -0.25848 0.10549 0.15635 -0.09545 0.06547 0.43641 0.07740 0.08892 -0.10858 0.36855 -0.64076 0.04049 0.24779 -0.57002 0.81380 0.15260 0.77920 0.32588 0.99977 -0.14548 -0.80885 2.03848 -0.70807 -0.33400 0.50682 0.00291 0.49032 0.19830 -0.15195 0.07671 0.14329 -0.11432 -0.00175 0.00549 -0.00883 -0.07686 -0.02215 -0.00523 0.02725 -0.13165 -0.13205 0.07552 0.01882 0.01736 -0.00379 -0.01498 -0.00523 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22404 0.97436 1.00995 1.08885 0.92271 1.78325 1.80354 1.80212 0.22821 0.22684 0.22750 0.68324 0.93823 0.91414 0.51930 0.94655 0.95298 0.74107 1.22729 0.97835 1.00496 1.13192 0.72464 1.79519 1.80131 1.79983 0.21005 0.20848 0.20953 0.67715 0.75737 0.73569 0.36679 0.28369 0.52691 1.13260 0.85913 0.95568 1.05002 1.18066 0.93885 1.25452 0.47741 0.30213 0.53548 1.17432 0.81390 0.74355 0.57999 0.87685 0.93331 0.82501 -0.06543 0.09578 0.23453 1.17436 0.81405 0.75581 0.51131 0.92854 0.94168 0.75857 -0.01381 0.13182 0.19982 1.17436 0.81406 0.75406 0.51049 0.91926 0.93244 0.77852 -0.03243 0.16007 0.22518 1.17436 0.81406 0.75478 0.50131 0.91964 0.92635 0.78537 -0.02154 0.10350 0.21833 1.17435 0.81408 0.75458 0.49450 0.92738 0.91969 0.78639 0.03461 0.06754 0.20530 1.17438 0.81398 0.75633 0.60834 0.80368 0.95890 0.83727 -0.06438 0.04270 0.23351 1.17419 0.81423 0.72782 0.78611 0.95829 0.95167 0.84312 0.25488 0.22179 0.12533 0.51078 0.19581 0.51741 0.22854 0.51460 0.22204 0.51496 0.22441 0.50469 0.21377 0.50711 0.21448 0.50627 0.24211 1.0492 -3.2259 -1.9709 3.9232 -82.3512 -68.5638 -73.9464 9.5010 6.8506 -3.4251 -7.3974 6.3900 1.0074 9.5010 6.8506 -3.4251 -7.4963 -0.1622 2.7849 10.1966 -32.0348 -18.3267 -7.5493 0.6602 -1.7067 0.7883 -2667.1379 -360.9234 -218.7341 58.8964 81.8657 -24.4883 -12.2845 17.0155 3.2901 -515.3738 -472.0354 -103.9821 -12.8458 14.9144 -8.3050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.59229999999997 AuxInfo=1/0/N:10,7,8,5,6,9,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:17ClS3O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s2;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.500436 0.000000 7.011372 1.673358 0.000000 4.588833 1.914411 2.815817 0.000000 4.105825 2.817079 2.920100 1.403569 0.000000 4.104683 2.913018 4.147533 1.406790 2.466694 0.000000 2.791976 4.153077 4.316981 2.425159 1.413669 2.846426 0.000000 2.788015 4.219653 5.228616 2.427173 2.845267 1.415128 2.472264 0.000000 1.822988 4.677831 5.265855 2.765849 2.428084 2.429996 1.409631 1.410318 0.000000 7.027879 1.933769 2.837016 2.860273 3.731233 3.518922 4.902237 4.742518 5.290145 0.000000 4.999722 2.854105 2.313176 2.157134 1.098439 3.442293 2.208334 3.942604 3.444290 3.826580 0.000000 4.965108 3.071370 4.579205 2.190529 3.461066 1.095979 3.942307 2.177165 3.425331 3.504760 4.342256 0.000000 2.919946 5.002637 4.861732 3.425241 2.186604 3.939965 1.093669 3.457668 2.178906 5.740365 2.566170 5.035797 0.000000 2.913399 5.099471 6.241124 3.427471 3.938581 2.187403 3.457531 1.093442 2.179612 5.498749 5.035990 2.518548 4.351934 0.000000 6.678240 2.474899 2.891520 2.919535 3.416067 3.720700 4.492864 4.729058 5.023135 1.099066 3.418334 3.975779 5.203126 5.559042 0.000000 8.113498 2.468575 3.081468 3.830917 4.652556 4.535810 5.900599 5.809216 6.361882 1.099522 4.572914 4.413807 6.691167 6.548547 1.817111 0.000000 6.865098 2.520582 3.776639 3.031388 4.119960 3.223583 5.107392 4.414608 5.198891 1.100357 4.473590 2.956520 6.044278 4.991728 1.825451 1.821714 0.000000 2.8052295 0.4315057 0.3976247 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= 126 126 126 126 126 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3403 NPrTT= 16519 LenC2= 3109 LenP2D= 10472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 8.71D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 125 125 125 125 125 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1203.20141409453 -1202.90071357671 0.300700517823 -1203.31312326879 -0.412409692081 -1203.45570098048 -0.142577711686 -1203.53657575125 -0.080874770777 -1203.54715384072 -0.010578089468 -1203.55077689933 -0.003623058604 -1203.55087069425 -0.000093794922 -1203.55088132607 -0.000010631822 -1203.55088390840 -0.000002582331 -1203.55088422419 -0.000000315793 -1203.55100641781 -0.000122193617 -1203.55100651392 -0.000000096112 -1203.55100644097 0.000000072950 -1203.55100653414 -0.000000093172 -1203.55100653539 -0.000000001242 -1203.55100653567 -0.000000000285 -1203.55100653566 0.000000000009 -1203.55100653565 0.000000000012 -1203.55100654 19 1.200647301305e+03 -4.163952140952e+03 1.099759828515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.12796261e-01 -1.26916287e+00 -7.75402829e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.043833813 0.003148967 -0.004324517 0.017394192 -0.124320378 0.027913087 -0.051750485 0.135619057 0.014640222 0.028213444 -0.001368232 -0.009161889 -0.005179867 0.008554581 -0.001649249 -0.004383001 -0.005852740 0.002575883 0.002370085 0.010763664 -0.002643645 0.006026565 -0.012410171 0.002889670 -0.028077254 -0.002043609 0.002780638 -0.005913911 -0.010581786 -0.032735731 -0.007390795 0.003521325 0.001650357 -0.003026787 -0.005494720 0.002370239 0.003737858 0.003813905 -0.001371309 0.004504655 -0.003170652 0.000665406 0.002716646 0.004693895 -0.002908075 -0.005756552 0.000098257 0.001447817 0.002681393 -0.004971364 -0.002138904 0.135619057 0.029187815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.58679638838 -1203.58685219563 -0.000055807250 -1203.58683523124 0.000016964396 -1203.58685389191 -0.000018660669 -1203.58685461854 -0.000000726638 -1203.58685466498 -0.000000046438 -1203.58685467373 -0.000000008744 -1203.58685467382 -0.000000000095 -1203.58685467388 -0.000000000058 -1203.58685467387 0.000000000013 -1203.58685467 10 1.199511926767e+03 -4.120582867879e+03 1.078937543341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 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 V V V V V V V V V V V V V V V V V V V V V V -100.714765 -88.199961 -18.732920 -9.985537 -9.954712 -9.946290 -9.942154 -9.939197 -9.936105 -9.933964 -9.193758 -7.796505 -7.019576 -7.005801 -7.005381 -5.816857 -5.815542 -5.809078 -0.887209 -0.827264 -0.780459 -0.718322 -0.710591 -0.678946 -0.605156 -0.584656 -0.546776 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0.08614 0.13433 -0.09631 -0.00299 0.00755 -0.00775 -0.07098 -0.02008 -0.00239 0.02695 -0.17425 -0.01834 0.05697 0.02176 0.00650 -0.01118 -0.01354 -0.00472 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22402 0.97461 1.01042 1.08890 0.92867 1.78190 1.80328 1.80228 0.22888 0.22721 0.22785 0.65853 0.93075 0.91188 0.56175 0.96619 0.97462 0.74118 1.22713 0.98061 1.00396 1.13064 0.81350 1.79449 1.79594 1.79991 0.21078 0.20951 0.21025 0.65624 0.68347 0.72220 0.43984 0.30967 0.61135 1.13287 0.85899 0.97509 1.02699 1.19254 0.79775 1.26240 0.51750 0.29666 0.55704 1.17447 0.81395 0.74433 0.59672 0.81997 0.93034 0.80948 -0.00020 0.03534 0.24752 1.17439 0.81407 0.75602 0.54179 0.92122 0.94506 0.74440 -0.01816 0.12726 0.20654 1.17439 0.81412 0.75356 0.52481 0.90615 0.93229 0.77440 -0.03116 0.14726 0.23241 1.17440 0.81409 0.75547 0.52159 0.90965 0.92863 0.77245 -0.00314 0.09855 0.22578 1.17439 0.81411 0.75567 0.51335 0.91572 0.91968 0.77689 0.03927 0.06699 0.21722 1.17453 0.81400 0.75452 0.63519 0.75441 0.94909 0.82328 -0.04078 -0.00804 0.24027 1.17434 0.81427 0.73037 0.79685 0.95062 0.92770 0.79761 0.24478 0.20228 0.15990 0.49934 0.18534 0.51289 0.23812 0.50998 0.22468 0.51050 0.22688 0.50194 0.20817 0.50479 0.22194 0.50472 0.24789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O C C C C C C C H H H H H H H -0.045585 0.659317 -0.617840 -0.171906 -0.212612 -0.228229 -0.197470 -0.193294 -0.096475 -0.798725 0.315323 0.248984 0.265340 0.262613 0.289897 0.273271 0.247391 0.00000 1.32175189e-01 -1.51577156e+00 -4.50272248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3360 -3.8527 -1.1445 4.0331 -82.8191 -69.1461 -74.1546 11.1624 4.5050 -1.7779 -7.4459 6.2272 1.2187 11.1624 4.5050 -1.7779 -24.9065 -13.9140 5.4457 13.1037 -40.5912 -10.2508 -11.6673 -1.9848 1.0371 -1.9720 -2815.2445 -413.2968 -198.3974 82.4811 45.8007 -0.2023 -19.0920 0.7435 -6.1149 -555.4102 -489.7934 -113.0306 -5.5257 5.6113 -6.3760 0 -1203.5868547 4.373E-9 1.71E-4 -5.5358174,4.6297459,0.9060715,8.2989627,3.3493518,-1.3218255 C01 [X(C7H7Cl1O1S1)] 0.1321752 -1.5157716 -0.4502722 @ -0.000235016 -0.000029254 0.000015434 0.000199198 -0.000405723 -0.000330669 -0.000162590 0.000347218 -0.000042539 -0.000334745 -0.000149585 0.000023286 0.000305793 0.000142256 -0.000086388 0.000098985 0.000066733 0.000003693 -0.000252095 -0.000036106 -0.000012755 -0.000114529 0.000020562 0.000048268 0.000499236 -0.000014426 -0.000010665 0.000115053 0.000232801 0.000509163 -0.000054897 0.000010545 0.000055886 0.000007353 -0.000054780 0.000019957 0.000009980 0.000047576 -0.000008566 0.000013858 -0.000054542 -0.000006074 0.000002032 0.000001224 -0.000038415 -0.000088398 -0.000028595 -0.000070949 -0.000009217 -0.000095903 -0.000068667 167.59229999999997 AuxInfo=1/0/N:10,7,8,5,6,9,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:17ClS3O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s2;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000013626 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.59229999999997 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:17ClS3O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s2;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17484.inp" -scrdir="/scratch/" chk=000013626-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 000013626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000523 0.000180 0.015599 0.004286 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.692386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.5465062988 130 292 130 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.59229999999997 AuxInfo=1/0/N:10,7,8,5,6,9,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:17ClS3O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s2;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.500436 0.000000 7.011372 1.673358 0.000000 4.588833 1.914411 2.815818 0.000000 4.105826 2.817079 2.920101 1.403570 0.000000 4.104683 2.913019 4.147533 1.406790 2.466695 0.000000 2.791977 4.153077 4.316981 2.425158 1.413669 2.846426 0.000000 2.788015 4.219653 5.228616 2.427172 2.845267 1.415129 2.472264 0.000000 1.822988 4.677831 5.265855 2.765849 2.428084 2.429996 1.409631 1.410318 0.000000 7.027879 1.933769 2.837016 2.860273 3.731234 3.518922 4.902237 4.742518 5.290145 0.000000 4.999722 2.854105 2.313177 2.157134 1.098438 3.442293 2.208334 3.942604 3.444290 3.826580 0.000000 4.965109 3.071370 4.579205 2.190528 3.461066 1.095979 3.942308 2.177166 3.425331 3.504760 4.342256 0.000000 2.919946 5.002636 4.861732 3.425241 2.186603 3.939965 1.093668 3.457667 2.178906 5.740365 2.566169 5.035798 0.000000 2.913399 5.099471 6.241125 3.427470 3.938581 2.187403 3.457531 1.093442 2.179612 5.498749 5.035990 2.518549 4.351934 0.000000 6.678240 2.474899 2.891520 2.919535 3.416067 3.720700 4.492863 4.729058 5.023134 1.099067 3.418334 3.975779 5.203125 5.559042 0.000000 8.113498 2.468575 3.081468 3.830918 4.652556 4.535811 5.900599 5.809216 6.361882 1.099522 4.572914 4.413807 6.691167 6.548548 1.817112 0.000000 6.865098 2.520582 3.776639 3.031389 4.119960 3.223583 5.107393 4.414609 5.198891 1.100357 4.473591 2.956520 6.044278 4.991728 1.825451 1.821715 0.000000 C7H7ClOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.59229999999997 AuxInfo=1/0/N:10,7,8,5,6,9,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:17ClS3O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s2;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 2.8052290 0.4315057 0.3976247 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= 3403 NPrTT= 16519 LenC2= 3109 LenP2D= 10472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 8.71D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 125 125 125 125 125 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1203.21150662694 -1202.31720434844 0.894302278506 -1203.10341216886 -0.786207820426 -1203.44811891610 -0.344706747241 -1203.55956677807 -0.111447861966 -1203.57072569831 -0.011158920244 -1203.58630711009 -0.015581411774 -1203.58685172049 -0.000544610399 -1203.58686851261 -0.000016792125 -1203.58687049237 -0.000001979756 -1203.58686172299 0.000008769381 -1203.58686175076 -0.000000027778 -1203.58686172006 0.000000030703 -1203.58686185211 -0.000000132051 -1203.58686185657 -0.000000004457 -1203.58686185662 -0.000000000046 -1203.58686185669 -0.000000000075 -1203.58686185669 0.000000000004 -1203.58686185670 -0.000000000012 -1203.58686186 19 1.199512002088e+03 -4.120583007997e+03 1.078937637754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386101. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.08D-15 1.85D-09 XBig12= 2.99D+02 9.08D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.08D-15 1.85D-09 XBig12= 1.09D+02 2.70D+00. 51 vectors produced by pass 2 Test12= 7.08D-15 1.85D-09 XBig12= 6.94D-01 1.75D-01. 51 vectors produced by pass 3 Test12= 7.08D-15 1.85D-09 XBig12= 7.97D-04 4.00D-03. 42 vectors produced by pass 4 Test12= 7.08D-15 1.85D-09 XBig12= 2.02D-07 7.98D-05. 8 vectors produced by pass 5 Test12= 7.08D-15 1.85D-09 XBig12= 3.86D-11 8.34D-07. 3 vectors produced by pass 6 Test12= 7.08D-15 1.85D-09 XBig12= 5.27D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 257 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.715 0.280 102.487 1.808 2.357 57.777 282.235 17.256 244.488 -5.242 7.977 95.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT430.900S 2017-04-20T20:01:44.000+02:00 -100.71476 -88.19996 -18.73292 -9.98554 -9.95471 -9.94629 -9.94215 -9.93920 -9.93610 -9.93396 -9.19375 -7.79650 -7.01957 -7.00580 -7.00538 -5.81685 -5.81554 -5.80907 -0.88721 -0.82726 -0.78046 -0.71832 -0.71059 -0.67895 -0.60516 -0.58466 -0.54678 -0.48227 -0.44523 -0.43314 -0.41652 -0.41007 -0.40611 -0.39428 -0.37720 -0.36487 -0.34605 -0.33723 -0.31953 -0.30229 -0.28031 -0.25839 -0.23898 -0.21037 -0.19068 -0.07294 -0.06868 -0.02985 -0.02582 -0.02359 -0.01654 0.06919 0.08466 0.09970 0.12331 0.13236 0.14029 0.15176 0.16742 0.18666 0.19470 0.21399 0.22150 0.23481 0.25316 0.27073 0.28354 0.31014 0.31725 0.32710 0.33962 0.35010 0.37175 0.38150 0.38482 0.39307 0.39831 0.41009 0.41429 0.45196 0.46595 0.48877 0.49837 0.54227 0.58902 0.59006 0.59989 0.61346 0.67086 0.67730 0.68338 0.70407 0.72175 0.76368 0.77506 0.81101 0.86019 0.86602 0.91905 0.92705 0.96432 0.97251 1.01330 1.03609 1.06759 1.07493 1.10333 1.14782 1.20380 1.29330 1.41159 1.50125 5.06328 5.10336 5.11793 5.86322 5.89495 5.89816 7.42904 8.78807 22.24548 22.48129 22.52328 22.54305 22.60819 22.65600 22.74887 41.44442 191.68084 217.68701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O C C C C C C C H H H H H H H -0.045590 0.659345 -0.617843 -0.171913 -0.212644 -0.228193 -0.197469 -0.193302 -0.096461 -0.798756 0.315329 0.248972 0.265338 0.262610 0.289901 0.273278 0.247399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S O C C C C C C C -0.045590 0.659345 -0.617843 -0.171913 0.102685 0.020780 0.067869 0.069307 -0.096461 0.011822 0.00000 -1.07889442e-01 -1.53911591e+00 3.70533994e-01 1.60714638e+02 2.80187892e-01 1.02487142e+02 1.80844075e+00 2.35710101e+00 5.77770859e+01 -4.1415 0.0023 0.0034 0.0034 6.8608 10.1065 63.5574 74.2944 132.5738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.5048 74.2797 132.5719 161.1461 171.1303 235.6061 267.7275 292.9546 322.5980 390.4420 410.8966 467.0644 496.4523 546.7845 615.1596 695.8669 705.9637 792.1389 818.4678 849.4067 946.6726 952.4053 959.5114 984.5798 990.0969 1043.7255 1063.8426 1099.2687 1169.8679 1277.9136 1302.6888 1373.6171 1379.3339 1413.7272 1430.3597 1449.9015 1570.0102 1593.6104 3017.4355 3114.2195 3133.9859 3159.8780 3168.9190 3170.7268 3174.8618 4.0138 6.0393 3.2673 1.4184 3.2901 9.8465 5.5073 7.5383 5.4653 7.2733 2.9352 8.6156 3.2845 6.7383 7.1332 7.1067 3.9450 12.8307 1.3561 1.3073 1.3148 1.2785 1.3198 6.6725 1.3150 2.4285 3.4574 1.3235 1.1336 1.2337 1.1391 3.0463 9.8745 1.0540 1.0595 2.1495 6.1515 8.1549 1.0255 1.0907 1.0902 1.1059 1.1071 1.0944 1.0957 0.0095 0.0196 0.0338 0.0217 0.0568 0.3220 0.2326 0.3812 0.3351 0.6533 0.2920 1.1074 0.4769 1.1870 1.5904 2.0275 1.1584 4.7435 0.5352 0.5557 0.6942 0.6833 0.7159 3.8110 0.7595 1.5587 2.3054 0.9423 0.9141 1.1871 1.1389 3.3866 11.0689 1.2411 1.2772 2.6623 8.9339 12.2020 5.5010 6.2321 6.3086 6.5058 6.5504 6.4826 6.5074 3.1743 1.1899 7.8748 0.9670 0.8775 1.6027 1.9240 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