Gaussian 09 GINC-KIMIK2024 CBGUSER 000022070 EM64L-G09RevD.01 25-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 167.01319999999998 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:7.1,8.3/rA:16ClClS3O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16512.inp" -scrdir="/scratch/" chk=000022070.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 000022070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 32 16 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 5 5 5 6 6 6 7 7 8 8 7 8 4 5 6 7 9 10 8 11 12 13 14 15 16 1.7781 1.7782 1.4968 1.8195 1.808 1.5163 1.0953 1.0951 1.5164 1.095 1.0953 1.0946 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 5 3 3 3 7 7 9 3 3 3 8 8 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 107.1324 107.6904 95.4307 110.411 108.2487 107.913 110.9684 110.4925 108.7167 110.4055 108.0341 108.5282 110.5272 110.6948 108.573 110.2309 107.566 107.746 111.5568 111.4597 108.1173 110.2223 107.6598 107.5801 111.494 111.5885 108.1275 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 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 9 10 7 9 10 8 11 12 8 11 12 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 71.0189 -50.632 -168.1273 -178.5719 59.7773 -57.7181 -68.6395 170.3914 52.8496 -178.5724 60.4585 -57.0833 -179.5229 -60.0881 60.8793 -59.495 59.9397 -179.0928 61.1747 -179.3905 -58.4231 -179.5303 -60.0242 61.0024 -60.0586 59.4475 -179.5259 60.2735 179.7796 -59.1938 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 82 100 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= 2926 NPrTT= 13392 LenC2= 2599 LenP2D= 8336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.23D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00249 0.00393 0.00548 0.04323 0.04844 0.04951 0.05229 0.05342 0.05484 0.05976 0.06005 0.08386 0.08646 0.08733 0.11821 0.12023 0.12290 0.15310 0.15595 0.16000 0.16005 0.17345 0.20482 0.21484 0.22003 0.22297 0.24525 0.25574 0.26351 0.27922 0.30693 0.30809 0.34211 0.34230 0.34236 0.34276 0.34281 0.34286 0.34358 0.35336 0.57451 RFO step: Lambda=-1.48650693D-08. 1 2 0.00135558 0.00000086 0.00000056 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 3.58010 3.58015 3.16972 3.73071 3.73103 2.86651 2.08114 2.08179 2.86647 2.08178 2.08113 2.07866 2.07799 2.07799 2.07865 1.80007 1.80019 1.67351 1.86132 1.84294 1.85858 1.95197 1.98916 1.94883 1.86130 1.85848 1.84295 1.98919 1.95201 1.94886 1.89307 1.85536 1.83939 1.94630 1.98210 1.93933 1.89304 1.83937 1.85534 1.98211 1.94634 1.93934 0.96894 -1.11000 3.09918 2.80151 0.72257 -1.35144 -0.96873 -3.09895 1.11025 -2.80118 1.35178 -0.72220 -3.04078 -1.00347 1.20385 -1.03425 1.00306 -3.07280 1.19684 -3.04904 -0.84171 3.04078 -1.20390 1.00348 -1.19696 0.84155 3.04893 1.03423 3.07275 -1.00306 -0.00002 -0.00002 0.00009 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 0.00013 -0.00003 -0.00012 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00005 -0.00007 0.00009 -0.00011 -0.00004 0.00007 -0.00008 0.00008 0.00009 -0.00003 -0.00006 -0.00011 0.00006 0.00006 -0.00003 -0.00003 0.00002 0.00008 -0.00002 -0.00002 -0.00003 0.00002 -0.00003 -0.00003 0.00009 -0.00003 0.00127 0.00121 0.00120 0.00131 0.00125 0.00124 -0.00121 -0.00112 -0.00114 -0.00124 -0.00114 -0.00116 -0.00062 -0.00063 -0.00060 -0.00066 -0.00068 -0.00065 -0.00057 -0.00058 -0.00056 0.00072 0.00071 0.00072 0.00067 0.00066 0.00067 0.00071 0.00070 0.00071 -0.00003 -0.00004 0.00006 -0.00005 -0.00012 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00007 -0.00010 -0.00006 -0.00013 -0.00016 -0.00013 -0.00016 -0.00016 -0.00013 -0.00011 -0.00011 -0.00008 0.00005 0.00010 0.00003 0.00009 0.00013 0.00007 0.00005 0.00009 0.00003 0.00003 0.00005 -0.00001 0.00004 0.00007 0.00000 -0.00002 0.00001 -0.00006 -0.00009 -0.00011 0.00019 -0.00008 -0.00024 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00009 0.00009 -0.00009 -0.00004 0.00008 -0.00009 0.00004 0.00012 -0.00003 -0.00005 -0.00013 0.00006 0.00002 0.00001 -0.00002 0.00002 0.00010 -0.00004 -0.00006 0.00001 0.00003 -0.00002 -0.00005 0.00010 -0.00007 0.00121 0.00111 0.00113 0.00119 0.00109 0.00111 -0.00138 -0.00128 -0.00127 -0.00135 -0.00125 -0.00124 -0.00056 -0.00053 -0.00057 -0.00058 -0.00054 -0.00058 -0.00053 -0.00049 -0.00053 0.00074 0.00076 0.00070 0.00071 0.00073 0.00067 0.00070 0.00071 0.00065 3.58001 3.58004 3.16991 3.73063 3.73079 2.86650 2.08113 2.08178 2.86647 2.08178 2.08112 2.07865 2.07800 2.07799 2.07864 1.80007 1.80019 1.67342 1.86142 1.84285 1.85854 1.95205 1.98907 1.94887 1.86142 1.85845 1.84290 1.98907 1.95207 1.94888 1.89307 1.85534 1.83941 1.94640 1.98206 1.93927 1.89305 1.83940 1.85533 1.98205 1.94644 1.93927 0.97015 -1.10889 3.10032 2.80269 0.72366 -1.35033 -0.97010 -3.10022 1.10899 -2.80253 1.35053 -0.72345 -3.04134 -1.00400 1.20329 -1.03483 1.00251 -3.07338 1.19632 -3.04953 -0.84224 3.04152 -1.20314 1.00418 -1.19625 0.84228 3.04960 1.03493 3.07346 -1.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000012 0.004114 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302649e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 5 5 5 6 6 6 7 7 8 8 7 8 4 5 6 7 9 10 8 11 12 13 14 15 16 1.8945 1.8945 1.6773 1.9742 1.9744 1.5169 1.1013 1.1016 1.5169 1.1016 1.1013 1.1 1.0996 1.0996 1.1 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 5 3 3 3 7 7 9 3 3 3 8 8 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 103.1362 103.1432 95.8849 106.6461 105.593 106.4885 111.8395 113.9702 111.6599 106.6446 106.483 105.5931 113.9724 111.842 111.6613 108.4647 106.3042 105.3894 111.5149 113.5658 111.1155 108.4633 105.3882 106.3033 113.5663 111.5172 111.1159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 9 10 7 9 10 8 11 12 8 11 12 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 55.5163 -63.5982 177.5701 160.5144 41.4 -77.4317 -55.5039 -177.5565 63.6128 -160.496 77.4514 -41.3793 -174.224 -57.4949 68.9757 -59.2581 57.471 -176.0585 68.574 -174.6969 -48.2264 174.2237 -68.9782 57.4952 -68.5808 48.2173 174.6907 59.2572 176.0553 -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 0 167.01319999999998 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:7.1,8.3/rA:16ClClS3O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 8.001718 0.000000 4.362425 4.351523 0.000000 4.853400 4.846171 1.496848 0.000000 2.706602 5.365722 1.819472 2.674996 0.000000 5.367247 2.706525 1.808028 2.674751 2.683676 0.000000 1.778110 6.795374 2.744838 3.243955 1.516341 4.089134 0.000000 6.798154 1.778158 2.734986 3.220251 4.091734 1.516369 5.378289 0.000000 2.909237 5.318290 2.399626 2.831646 1.095284 2.807555 2.165087 4.237107 0.000000 2.916981 5.296713 2.394883 3.577006 1.095121 2.781896 2.158996 4.229877 1.780092 0.000000 5.322920 2.907377 2.386201 3.579915 2.807854 1.095044 4.234282 2.159399 3.075688 2.464215 0.000000 5.298140 2.911886 2.393135 2.853124 2.781320 1.095259 4.230045 2.161666 2.463197 3.001200 1.778409 0.000000 2.352612 7.119893 2.954844 2.919156 2.171928 4.458252 1.094643 5.611420 2.525416 3.078351 4.839784 4.511059 0.000000 2.355100 7.102454 2.960460 3.655733 2.170738 4.442194 1.094662 5.609130 3.081882 2.507320 4.474584 4.821286 1.772502 0.000000 7.122609 2.354001 2.945494 3.609420 4.461577 2.171236 5.611723 1.094725 4.843208 4.508192 2.514746 3.079847 5.894862 5.630034 0.000000 7.109081 2.352783 2.955527 2.897714 4.449266 2.172274 5.613722 1.094548 4.484355 4.825239 3.078811 2.517112 5.634558 5.913703 1.772590 0.000000 3.1840498 0.3620566 0.3343538 -9.96955 -9.94483 -9.94466 -9.18707 -9.18688 -7.81259 -7.01278 -7.01259 -6.99886 -6.99867 -6.99854 -6.99835 -5.83334 -5.83083 -5.82280 -0.98171 -0.82164 -0.81882 -0.76071 -0.70991 -0.63069 -0.57915 -0.56029 -0.47440 -0.46939 -0.45839 -0.43089 -0.40246 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0.04188 0.03483 -0.06952 -0.01888 0.04083 -0.02524 0.05130 0.02479 0.05494 -0.07753 -0.15971 -0.06565 -0.03668 0.04277 -0.03055 0.03391 -0.08602 0.11237 -0.21717 -0.24973 -0.50995 -0.82139 -0.75640 -0.19380 -0.71155 0.95733 -0.76913 1.30294 0.68459 0.34026 -0.71566 -0.40282 0.43961 -0.44159 0.43289 -0.50598 0.39125 0.71156 0.32031 0.56207 0.53529 -0.03088 -0.13587 0.22996 -0.23253 -0.07615 -0.03807 -0.35916 0.36296 -0.48896 0.00979 -0.18098 0.39984 0.20754 -0.86209 0.97472 -0.89913 0.60578 0.51453 -0.57283 -0.42919 -0.57329 0.08055 1.87641 1.43255 -0.65615 0.33283 0.24607 -0.06100 -0.06408 0.09027 -0.10167 0.12963 -0.14200 -0.01850 0.00706 -0.05672 -0.04290 -0.05541 -0.01405 -0.02855 -0.09961 -0.10007 0.07601 -0.07099 0.01262 -0.01037 -0.00256 -0.00474 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 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 0.74382 1.22406 0.97376 1.01205 1.08380 0.92078 1.79173 1.79529 1.80153 0.22819 0.22789 0.22752 0.78362 0.82926 0.90706 0.72806 0.78914 0.92493 0.74382 1.22406 0.97375 1.01204 1.08380 0.92072 1.79180 1.79493 1.80182 0.22819 0.22791 0.22750 0.78449 0.82477 0.91071 0.72952 0.78155 0.93109 0.74108 1.22729 0.97811 1.00562 1.13336 0.71019 1.79476 1.79462 1.80716 0.21020 0.21006 0.20798 0.67083 0.66760 0.83121 0.40154 0.21828 0.55872 1.13260 0.85914 0.95339 1.06172 1.20178 1.03601 1.13874 0.51171 0.37839 0.43127 1.17423 0.81412 0.72210 0.71517 0.85332 0.89972 0.95406 0.03681 0.14546 0.26711 1.17422 0.81412 0.72213 0.71414 0.85603 0.90026 0.95710 0.03547 0.14494 0.26827 1.17426 0.81418 0.72273 0.78897 0.80036 0.89508 0.96895 0.05616 0.15975 0.23500 1.17426 0.81418 0.72265 0.78939 0.80043 0.88992 0.97408 0.05692 0.15361 0.24080 0.50620 0.19715 0.50824 0.23120 0.50788 0.22873 0.50641 0.19839 0.50870 0.19008 0.51208 0.21846 0.51204 0.21819 0.50851 0.18901 -0.0143 1.9776 -2.1849 2.9471 -81.6259 -77.0349 -68.7823 0.0444 -0.0951 2.2814 -5.8115 -1.2205 7.0321 0.0444 -0.0951 2.2814 -0.3026 -10.5817 -0.2250 0.0043 -38.1548 -8.9743 0.0637 -6.8000 -5.0204 0.0379 -3518.5778 -422.8689 -134.3854 1.1030 -1.3343 0.0996 -8.4983 -0.9702 -13.3377 -594.8820 -550.2626 -89.6153 0.4727 -0.1601 0.5996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.01319999999998 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:7.1,8.3/rA:16ClClS3O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 8.209631 0.000000 4.556938 4.557078 0.000000 4.854014 4.854259 1.677342 0.000000 2.776773 5.637226 1.974209 2.866380 0.000000 5.637297 2.776758 1.974374 2.866653 2.931714 0.000000 1.894505 6.929906 2.813211 3.142606 1.516892 4.262527 0.000000 6.929814 1.894536 2.813309 3.142742 4.262382 1.516869 5.412394 0.000000 2.963084 5.263443 2.505830 3.046733 1.101290 2.823309 2.180988 4.151167 0.000000 3.081780 5.903340 2.519058 3.788206 1.101636 3.204186 2.207338 4.646095 1.822644 0.000000 5.903545 3.081847 2.519126 3.788371 3.204354 1.101632 4.646259 2.207341 3.231445 3.088210 0.000000 5.263468 2.963082 2.505980 3.047164 2.823197 1.101286 4.151337 2.180996 2.305111 3.230974 1.822653 0.000000 2.443188 6.918341 2.953633 2.653661 2.175953 4.438036 1.099978 5.369267 2.529036 3.117476 5.047649 4.261538 0.000000 2.429821 7.519613 3.096192 3.597627 2.200885 4.788329 1.099627 5.881747 3.116999 2.541055 5.050348 4.892328 1.814007 0.000000 7.519570 2.429828 3.096287 3.597649 4.788270 2.200868 5.881746 1.099624 4.892254 5.050379 2.541024 3.117001 5.896352 6.168391 0.000000 6.918118 2.443201 2.953728 2.653817 4.437763 2.175960 5.369207 1.099976 4.261100 5.047388 3.117490 2.529088 5.102873 5.896380 1.814007 0.000000 2.8133337 0.3396998 0.3192599 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= 112 112 112 112 112 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 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= 2926 NPrTT= 13392 LenC2= 2584 LenP2D= 8189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.77D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1549.68256856156 -1549.23496750347 0.447601058089 -1549.76602903758 -0.531061534107 -1549.90428095169 -0.138251914109 -1549.95766515058 -0.053384198894 -1549.96025384147 -0.002588690887 -1549.96100451551 -0.000750674037 -1549.96101987462 -0.000015359115 -1549.96102450161 -0.000004626991 -1549.96102487326 -0.000000371649 -1549.96121167675 -0.000186803491 -1549.96121177348 -0.000000096730 -1549.96121174300 0.000000030479 -1549.96121178184 -0.000000038835 -1549.96121178460 -0.000000002763 -1549.96121178468 -0.000000000076 -1549.96121178468 -0.000000000002 -1549.96121178 17 1.546384832897e+03 -4.868891443062e+03 1.174898356709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27365278. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.61530851e-03 7.78057372e-01 -8.59619403e-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 1 1 1 1 1 1 1 1 0.029847402 0.024283744 0.011280600 -0.029695372 0.024760226 0.010441291 0.004192050 0.066856370 -0.126314131 -0.000861087 -0.119770072 0.100211656 0.024652431 0.023833394 0.009574280 -0.027464420 0.025687598 0.011724924 -0.021676211 -0.023550445 -0.010125994 0.020820514 -0.023786249 -0.009439507 -0.000704227 -0.000146217 0.006650297 -0.000365408 0.004940264 -0.003153125 0.000453698 0.004586433 -0.003510150 0.000547247 0.000499585 0.006728743 -0.001152069 -0.003776441 0.003058146 0.000296679 -0.000224358 -0.005108337 -0.000278526 -0.000574847 -0.005123968 0.001387299 -0.003618986 0.003105276 0.126314131 0.033334759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1550.00410002408 -1550.00414743657 -0.000047412494 -1550.00411810402 0.000029332548 -1550.00414769726 -0.000029593237 -1550.00414981811 -0.000002120853 -1550.00414982595 -0.000000007838 -1550.00414982645 -0.000000000499 -1550.00414982645 -0.000000000002 -1550.00414982647 -0.000000000021 -1550.00414983 9 1.545214530897e+03 -4.818987271175e+03 1.150954910521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27365278. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 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 -100.701355 -100.701352 -88.206678 -18.746017 -9.976226 -9.976219 -9.961614 -9.961606 -9.179860 -9.179852 -7.803325 -7.005842 -7.005839 -6.992025 -6.992023 -6.991623 -6.991620 -5.823671 -5.822320 -5.816123 -0.895920 -0.791897 -0.790682 -0.731782 -0.701775 -0.634156 -0.577407 -0.567104 -0.467706 -0.456472 -0.440245 -0.419165 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2017-04-25T21:03:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S O C C C C H H H H H H H H 0.007537 0.007528 0.831401 -0.704735 -0.582095 -0.586675 -0.615444 -0.616253 0.296659 0.260561 0.263392 0.295204 0.301221 0.269461 0.269764 0.302476 0.00000 -9.97622 -9.96161 -9.96161 -9.17986 -9.17985 -7.80332 -7.00584 -7.00584 -6.99203 -6.99202 -6.99162 -6.99162 -5.82367 -5.82232 -5.81612 -0.89592 -0.79190 -0.79068 -0.73178 -0.70178 -0.63416 -0.57741 -0.56710 -0.46771 -0.45647 -0.44025 -0.41917 -0.39253 -0.39158 -0.38312 -0.36281 -0.35594 -0.34754 -0.32594 -0.27056 -0.26977 -0.26508 -0.26459 -0.21955 -0.20063 -0.08361 -0.05938 -0.03835 -0.03174 0.01071 0.05471 0.07825 0.09106 0.10883 0.11607 0.14398 0.15450 0.18500 0.18911 0.19544 0.20591 0.24848 0.25544 0.26193 0.26407 0.27382 0.27931 0.28717 0.33074 0.36068 0.39742 0.43480 0.46756 0.52851 0.57901 0.58239 0.64645 0.66496 0.67973 0.69448 0.69677 0.69727 0.71981 0.75980 0.76460 0.83395 0.85335 0.89268 0.90155 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 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 0.74384 1.22403 0.97410 1.01227 1.08433 0.92844 1.79095 1.79755 1.79863 0.22877 0.22815 0.22810 0.76715 0.85250 0.86617 0.75962 0.87515 0.89059 0.74384 1.22403 0.97410 1.01227 1.08433 0.92844 1.79100 1.79758 1.79856 0.22876 0.22815 0.22810 0.76775 0.85288 0.86518 0.76051 0.87580 0.88907 0.74120 1.22710 0.98080 1.00435 1.13397 0.80286 1.79367 1.79266 1.80341 0.21127 0.21064 0.20940 0.64027 0.63530 0.76859 0.47783 0.30975 0.62851 1.13288 0.85901 0.97306 1.03989 1.21101 0.92869 1.10695 0.53635 0.37924 0.45851 1.17441 0.81414 0.72852 0.72648 0.80986 0.87727 0.93266 0.06685 0.14701 0.25850 1.17441 0.81414 0.72853 0.72648 0.81028 0.87743 0.93203 0.06712 0.14686 0.25838 1.17442 0.81416 0.72952 0.78150 0.77255 0.89552 0.92754 0.07186 0.16591 0.21645 1.17442 0.81416 0.72952 0.78149 0.77337 0.89575 0.92649 0.07245 0.16584 0.21594 0.50536 0.20810 0.50643 0.22621 0.50643 0.22620 0.50537 0.20813 0.50248 0.18844 0.50918 0.21975 0.50918 0.21974 0.50248 0.18844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S O C C C C H H H H H H H H -0.050331 -0.050345 0.628412 -0.625599 -0.535704 -0.535643 -0.549440 -0.549432 0.286533 0.267368 0.267370 0.286507 0.309078 0.271075 0.271081 0.309072 0.00000 -3.75125637e-03 9.31918552e-01 -1.04927755e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0095 2.3687 -2.6670 3.5670 -84.6588 -75.6782 -68.6240 -0.0081 0.0422 -0.2161 -8.3384 0.6421 7.6963 -0.0081 0.0422 -0.2161 -0.2343 -0.7576 -16.5011 -0.1044 -29.9525 -30.1581 0.0988 -4.3735 -6.8520 0.0455 -3759.8991 -369.8163 -236.5283 -2.0322 5.3050 -1.6110 -51.2306 4.2121 -45.6516 -615.8805 -596.1308 -91.7851 -11.7887 1.4349 -0.5627 0 -1550.0041498 5.059E-9 2.193E-5 -6.1994299,0.477391,5.7220389,-0.0060348,0.0314071,-0.1606452 C01 [X(C4H8Cl2O1S1)] -0.0037513 0.9319186 -1.0492776 @ -0.000010719 -0.000005487 -0.000009302 0.000012647 -0.000008077 -0.000010548 -0.000016226 0.000098148 -0.000043108 0.000000477 -0.000068825 0.000060339 0.000004822 -0.000005733 0.000001262 0.000016363 -0.000022798 -0.000008429 0.000006198 0.000016224 0.000010839 -0.000011688 0.000018945 0.000014152 -0.000002328 0.000002178 -0.000005990 -0.000001824 -0.000007055 -0.000003387 -0.000000184 -0.000006297 -0.000002647 0.000001221 0.000001133 -0.000004904 0.000005384 0.000000054 -0.000001420 -0.000001598 -0.000005829 0.000002087 0.000002778 -0.000007115 0.000001504 -0.000005324 0.000000533 -0.000000449 167.01319999999998 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:7.1,8.3/rA:16ClClS3O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000022070 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8Cl2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.01319999999998 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:7.1,8.3/rA:16ClClS3O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17047.inp" -scrdir="/scratch/" chk=000022070-Freq.chk nprocshared=4 mem=7GB #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 000022070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 32 16 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000056 0.055819 0.022406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.521993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.8136560566 120 260 120 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.01319999999998 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:7.1,8.3/rA:16ClClS3O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 8.209631 0.000000 4.556938 4.557078 0.000000 4.854014 4.854259 1.677343 0.000000 2.776773 5.637225 1.974209 2.866380 0.000000 5.637297 2.776758 1.974374 2.866654 2.931714 0.000000 1.894505 6.929907 2.813212 3.142607 1.516893 4.262527 0.000000 6.929814 1.894536 2.813309 3.142743 4.262382 1.516869 5.412395 0.000000 2.963083 5.263444 2.505831 3.046734 1.101289 2.823310 2.180988 4.151167 0.000000 3.081779 5.903341 2.519058 3.788206 1.101636 3.204186 2.207337 4.646095 1.822644 0.000000 5.903545 3.081847 2.519126 3.788372 3.204354 1.101633 4.646259 2.207341 3.231445 3.088211 0.000000 5.263469 2.963082 2.505980 3.047164 2.823197 1.101286 4.151338 2.180996 2.305111 3.230974 1.822653 0.000000 2.443187 6.918342 2.953634 2.653662 2.175953 4.438036 1.099978 5.369268 2.529036 3.117476 5.047650 4.261539 0.000000 2.429821 7.519613 3.096192 3.597628 2.200885 4.788330 1.099627 5.881747 3.116999 2.541054 5.050348 4.892328 1.814008 0.000000 7.519570 2.429828 3.096287 3.597649 4.788269 2.200867 5.881746 1.099624 4.892255 5.050379 2.541024 3.117001 5.896353 6.168391 0.000000 6.918117 2.443202 2.953728 2.653817 4.437762 2.175960 5.369207 1.099977 4.261100 5.047387 3.117490 2.529088 5.102873 5.896380 1.814007 0.000000 C4H8Cl2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.01319999999998 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:7.1,8.3/rA:16ClClS3O1CCCCHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 2.8133337 0.3396998 0.3192599 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= 2926 NPrTT= 13392 LenC2= 2584 LenP2D= 8189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.77D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 111 111 111 111 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1549.68292417381 -1548.73909800097 0.943826172839 -1549.57597245152 -0.836874450553 -1549.87632421581 -0.300351764291 -1549.99871355320 -0.122389337385 -1550.00253151955 -0.003817966348 -1550.00394263116 -0.001411111616 -1550.00399531596 -0.000052684797 -1550.00400047807 -0.000005162106 -1550.00400218942 -0.000001711349 -1550.00416919287 -0.000167003456 -1550.00416928881 -0.000000095943 -1550.00416927005 0.000000018760 -1550.00416928814 -0.000000018084 -1550.00416929449 -0.000000006350 -1550.00416929470 -0.000000000209 -1550.00416929471 -0.000000000011 -1550.00416929471 -0.000000000002 -1550.00416929 18 1.545214519748e+03 -4.818987267786e+03 1.150954922687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365474. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27341615. 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= 7260 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= 6.62D-15 1.96D-09 XBig12= 2.06D+02 7.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.62D-15 1.96D-09 XBig12= 8.88D+01 2.66D+00. 48 vectors produced by pass 2 Test12= 6.62D-15 1.96D-09 XBig12= 5.89D-01 1.55D-01. 48 vectors produced by pass 3 Test12= 6.62D-15 1.96D-09 XBig12= 2.59D-04 3.18D-03. 33 vectors produced by pass 4 Test12= 6.62D-15 1.96D-09 XBig12= 4.44D-08 3.70D-05. 3 vectors produced by pass 5 Test12= 6.62D-15 1.96D-09 XBig12= 4.21D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 6.62D-15 1.96D-09 XBig12= 8.47D-16 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 230 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.328 0.005 78.365 -0.002 -4.716 60.177 209.707 0.025 172.260 -0.013 -31.473 126.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT304.900S 2017-04-25T21:05:30.000+02:00 -100.70136 -100.70136 -88.20667 -18.74600 -9.97623 -9.97622 -9.96162 -9.96161 -9.17987 -9.17986 -7.80331 -7.00585 -7.00584 -6.99203 -6.99203 -6.99163 -6.99163 -5.82366 -5.82231 -5.81611 -0.89591 -0.79190 -0.79068 -0.73178 -0.70178 -0.63416 -0.57741 -0.56710 -0.46771 -0.45647 -0.44025 -0.41917 -0.39253 -0.39158 -0.38312 -0.36281 -0.35594 -0.34754 -0.32594 -0.27056 -0.26977 -0.26508 -0.26459 -0.21955 -0.20062 -0.08360 -0.05938 -0.03834 -0.03174 0.01071 0.05472 0.07826 0.09107 0.10883 0.11607 0.14398 0.15451 0.18501 0.18911 0.19544 0.20591 0.24851 0.25545 0.26194 0.26408 0.27382 0.27932 0.28717 0.33075 0.36068 0.39743 0.43480 0.46752 0.52852 0.57901 0.58237 0.64645 0.66494 0.67974 0.69447 0.69676 0.69729 0.71982 0.75979 0.76462 0.83396 0.85337 0.89268 0.90156 0.94278 0.98418 1.00304 1.00855 1.02853 1.10066 1.11994 1.15916 1.18939 1.23847 1.39514 5.05623 5.10830 5.16703 5.88708 5.88886 5.89181 5.89242 5.90656 5.91240 7.35642 8.63374 8.65891 22.43644 22.47727 22.57004 22.58480 41.40604 191.59665 217.49983 217.53165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S O C C C C H H H H H H H H -0.050335 -0.050349 0.628357 -0.625598 -0.535654 -0.535591 -0.549433 -0.549425 0.286515 0.267361 0.267363 0.286489 0.309076 0.271073 0.271079 0.309071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl S O C C C C -0.050335 -0.050349 0.628357 -0.625598 0.018222 0.018261 0.030716 0.030725 0.00000 -2.48182190e-06 -2.99522416e-01 1.37094452e+00 1.37327792e+02 4.95307542e-03 7.83653203e+01 -2.17006919e-03 -4.71636483e+00 6.01768009e+01 -8.4387 -0.0030 -0.0027 0.0024 4.5413 15.9814 25.4652 26.7154 60.6423 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 24.6793 26.7051 60.5782 74.2904 93.3246 163.4503 180.4596 209.9842 267.5224 321.5949 360.0755 537.2821 568.3337 674.1634 680.9626 772.7923 774.1560 800.0183 930.1253 961.8955 1053.5283 1075.7473 1084.8348 1098.8751 1184.4932 1218.0984 1258.6015 1270.1749 1279.7432 1290.1213 1418.1238 1430.2194 1464.6924 1465.2131 3045.0902 3046.1453 3065.0932 3065.2802 3132.2673 3134.0558 3156.9822 3157.7215 2.2301 3.8658 6.8715 3.5538 3.9897 5.5099 9.2401 7.2133 4.6488 4.6696 11.1581 5.5967 7.4122 6.4924 5.9958 2.6477 1.1245 1.7347 1.2987 1.4263 4.1755 4.0148 1.0736 1.0908 1.1574 1.1612 1.2066 1.1953 1.1743 1.1811 1.1051 1.1080 1.0939 1.0943 1.0562 1.0562 1.0558 1.0558 1.1104 1.1102 1.1124 1.1120 0.0008 0.0016 0.0149 0.0116 0.0205 0.0867 0.1773 0.1874 0.1960 0.2845 0.8524 0.9519 1.4106 1.7385 1.6381 0.9316 0.3971 0.6541 0.6620 0.7775 2.7306 2.7374 0.7445 0.7760 0.9568 1.0152 1.1262 1.1362 1.1331 1.1583 1.3094 1.3353 1.3827 1.3842 5.7703 5.7741 5.8442 5.8448 6.4184 6.4248 6.5319 6.5326 2.6403 2.0571 0.0929 1.0801 13.2865 19.7086 1.3313 3.9552 2.4564 6.8938 25.3313 1.5709 3.5112 53.5788 18.6207 29.0571 1.5539 31.1134 0.8007 0.1627 33.2275 0.3494 3.9268 2.0668 0.0381 8.3138 0.5039 2.5872 1.6422 20.6344 5.8799 7.4340 1.3173 18.9001 1.9198 5.6723 6.5688 12.3405 0.5922 2.2412 0.0746 13.6833 17 17 16 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.13 0.00 0.00 0.03 0.02 0.18 0.04 -0.03 -0.19 -0.03 0.00 -0.06 -0.04 0.00 0.07 0.03 -0.16 0.36 0.11 0.24 0.27 0.12 -0.26 -0.29 0.03 0.16 -0.37 -0.16 -0.15 -0.13 0.02 0.14 -0.21 0.02 -0.14 0.22 -0.17 0.16 0.13 0.09 0.05 0.09 -0.09 0.05 0.09 0.00 -0.07 -0.09 -0.01 0.05 -0.03 -0.01 -0.06 -0.20 0.01 -0.06 -0.18 0.05 0.00 0.09 -0.04 0.00 0.08 0.05 0.09 -0.37 -0.12 -0.26 -0.28 0.11 -0.24 -0.26 -0.06 0.08 -0.34 0.18 0.14 0.14 -0.06 -0.12 0.24 0.06 -0.11 0.22 -0.17 0.13 0.13 0.11 0.18 -0.01 -0.11 0.18 -0.01 0.00 -0.17 0.03 0.00 -0.27 -0.02 0.07 -0.10 0.11 -0.07 -0.10 0.11 -0.05 0.00 -0.10 0.05 0.00 -0.10 0.07 -0.23 0.23 0.19 0.06 0.17 -0.19 0.06 0.17 -0.07 -0.23 0.23 -0.21 -0.16 -0.16 -0.10 0.17 -0.22 0.10 0.17 -0.22 0.21 -0.16 -0.16 -0.04 0.02 -0.09 -0.04 -0.02 0.09 -0.01 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