Gaussian 09 GINC-KIMIK2070 CBGUSER 000102890 EM64L-G09RevD.01 30-Jul-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 198.41129999999993 0 1 AuxInfo=1/0/N:8,9,6,7,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s7;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30780.inp" -scrdir="/scratch/" chk=000102890.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R18 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 6 7 7 19 8 9 11 10 12 13 14 15 16 17 18 1.7936 1.7915 1.7936 1.4214 1.433 1.4286 0.972 1.5211 1.521 1.098 1.5406 1.0975 1.0942 1.0954 1.0956 1.0945 1.0945 1.0956 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 7 4 4 4 8 8 9 4 4 4 5 5 10 6 6 6 13 13 14 6 6 6 16 16 17 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 19 8 9 11 9 11 11 5 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 3 7 3 7 7 112.5828 107.7493 109.2137 109.2267 110.1721 111.8787 107.0315 109.2954 111.1715 109.6212 110.0281 110.7939 106.6579 108.4938 111.4291 110.3445 110.8946 108.646 108.719 106.6587 111.176 111.3471 110.8268 108.1036 108.5529 106.6671 108.6571 108.0888 110.2242 108.5894 111.029 110.1775 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 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 D35 D36 7 7 7 6 6 6 19 19 19 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 12 12 12 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 9 11 5 10 12 4 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 2 3 1 2 3 1 2 3 148.6694 -88.6824 31.3806 -87.7429 149.4204 30.1859 -87.5504 34.6086 152.4995 -179.3548 -58.568 59.3894 59.5979 -179.6153 -61.6579 -60.1002 60.6866 178.644 -177.8313 61.5589 -57.0049 -56.7915 -177.4013 64.0349 61.5681 -59.0417 -177.6055 -176.9414 62.6023 -57.7382 59.9985 -60.4578 179.2018 -56.767 -177.2233 62.4362 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 114 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 19 19 19 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= 4095 NPrTT= 19149 LenC2= 3733 LenP2D= 11842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.11D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00490 0.00549 0.00738 0.00947 0.01369 0.04216 0.05101 0.05529 0.05683 0.05738 0.05750 0.06023 0.06142 0.07736 0.08597 0.08779 0.09616 0.14923 0.15939 0.15989 0.16000 0.16006 0.16127 0.16205 0.16605 0.19149 0.19543 0.20794 0.22258 0.25049 0.25315 0.26572 0.26635 0.27037 0.28757 0.30305 0.30831 0.33539 0.33940 0.34103 0.34180 0.34201 0.34272 0.34336 0.34498 0.34696 0.37692 0.40807 0.43563 0.53029 RFO step: Lambda=-2.95734388D-07. 1 2 3 0.00129892 0.00000223 0.00000000 0.00000077 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 D35 D36 3.51266 3.52868 3.50109 2.84458 2.70937 2.73134 1.88033 2.89204 2.90534 2.09610 2.94812 2.09052 2.08799 2.08438 2.08669 2.08918 2.08837 2.08579 1.99076 1.89102 1.83288 1.91804 1.87679 1.97617 1.92367 1.93140 1.96137 1.86097 1.98115 1.95537 1.82182 1.88387 1.92489 1.93277 1.92384 1.89687 1.89425 1.89030 1.91953 1.95539 1.92460 1.87753 1.89605 1.88913 1.89657 1.89652 1.90849 1.91548 1.92091 1.92544 2.73377 -1.41849 0.68499 -1.36119 2.77317 0.70123 -0.98954 1.10536 3.13933 3.13300 -1.04983 1.04165 1.04031 3.14067 -1.05105 -1.13361 0.96676 3.05823 -3.13989 1.05608 -1.04924 -1.09656 3.09941 0.99409 1.07314 -1.01407 -3.11938 -3.13351 1.06756 -1.04869 0.99712 -1.08499 3.08194 -0.99906 -3.08118 1.08575 0.00008 0.00004 0.00023 -0.00016 -0.00011 -0.00003 0.00006 0.00006 0.00003 0.00001 -0.00007 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00006 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00004 -0.00007 0.00008 -0.00002 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00016 -0.00019 0.00040 -0.00012 -0.00003 0.00005 0.00002 0.00004 0.00000 0.00005 0.00014 -0.00006 0.00003 0.00000 0.00000 0.00002 0.00003 0.00002 0.00011 0.00001 0.00000 0.00024 0.00005 -0.00010 -0.00009 -0.00008 -0.00005 0.00007 0.00009 0.00011 -0.00026 0.00004 0.00007 -0.00004 -0.00012 0.00003 0.00002 0.00004 -0.00014 0.00008 0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00010 0.00014 -0.00007 0.00007 -0.00009 0.00074 0.00075 0.00082 -0.00110 -0.00125 -0.00141 -0.00065 -0.00052 -0.00057 -0.00022 -0.00016 -0.00021 -0.00046 -0.00040 -0.00045 -0.00021 -0.00015 -0.00020 -0.00003 -0.00001 -0.00007 0.00007 0.00009 0.00003 -0.00019 -0.00017 -0.00023 -0.00068 -0.00086 -0.00076 -0.00073 -0.00091 -0.00081 -0.00050 -0.00068 -0.00058 0.00008 -0.00001 0.00091 -0.00022 -0.00030 0.00003 0.00009 0.00016 0.00007 0.00000 -0.00031 0.00003 -0.00007 -0.00005 -0.00001 -0.00003 -0.00008 -0.00003 0.00011 0.00020 -0.00032 0.00021 -0.00012 -0.00004 0.00019 0.00005 -0.00012 -0.00019 0.00032 -0.00039 0.00029 0.00010 -0.00014 -0.00001 -0.00005 0.00003 -0.00001 0.00017 -0.00038 0.00015 0.00012 0.00003 0.00002 0.00006 0.00007 -0.00028 0.00028 -0.00001 0.00011 -0.00017 0.00157 0.00144 0.00156 -0.00137 -0.00068 -0.00086 0.00231 0.00170 0.00180 -0.00014 -0.00020 -0.00001 -0.00017 -0.00022 -0.00004 -0.00035 -0.00041 -0.00022 -0.00027 -0.00015 -0.00042 -0.00056 -0.00044 -0.00070 -0.00029 -0.00017 -0.00044 -0.00041 -0.00074 -0.00069 0.00011 -0.00022 -0.00017 -0.00009 -0.00041 -0.00036 -0.00008 -0.00020 0.00130 -0.00035 -0.00033 0.00009 0.00011 0.00020 0.00006 0.00005 -0.00017 -0.00003 -0.00004 -0.00006 -0.00001 -0.00001 -0.00005 -0.00002 0.00021 0.00021 -0.00032 0.00045 -0.00007 -0.00014 0.00010 -0.00003 -0.00017 -0.00012 0.00042 -0.00028 0.00003 0.00014 -0.00006 -0.00004 -0.00017 0.00006 0.00001 0.00022 -0.00051 0.00024 0.00015 0.00005 0.00004 0.00005 0.00011 -0.00038 0.00042 -0.00008 0.00018 -0.00025 0.00231 0.00220 0.00238 -0.00247 -0.00193 -0.00227 0.00166 0.00118 0.00123 -0.00036 -0.00036 -0.00022 -0.00063 -0.00062 -0.00049 -0.00057 -0.00056 -0.00043 -0.00030 -0.00016 -0.00048 -0.00048 -0.00035 -0.00067 -0.00048 -0.00034 -0.00066 -0.00109 -0.00159 -0.00145 -0.00062 -0.00113 -0.00098 -0.00059 -0.00109 -0.00094 3.51258 3.52848 3.50239 2.84423 2.70904 2.73143 1.88044 2.89224 2.90540 2.09615 2.94795 2.09049 2.08794 2.08433 2.08668 2.08917 2.08832 2.08578 1.99097 1.89123 1.83256 1.91848 1.87672 1.97603 1.92377 1.93137 1.96120 1.86085 1.98156 1.95509 1.82184 1.88401 1.92482 1.93272 1.92367 1.89694 1.89426 1.89052 1.91902 1.95562 1.92475 1.87757 1.89608 1.88918 1.89668 1.89614 1.90891 1.91540 1.92109 1.92518 2.73608 -1.41629 0.68737 -1.36366 2.77125 0.69897 -0.98789 1.10655 3.14056 3.13263 -1.05018 1.04142 1.03968 3.14005 -1.05153 -1.13417 0.96620 3.05780 -3.14019 1.05592 -1.04972 -1.09705 3.09906 0.99342 1.07267 -1.01441 -3.12005 -3.13460 1.06597 -1.05014 0.99650 -1.08612 3.08096 -0.99965 -3.08227 1.08481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000041 0.004498 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.093022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 6 7 7 19 8 9 11 10 12 13 14 15 16 17 18 1.8588 1.8673 1.8527 1.5053 1.4337 1.4454 0.995 1.5304 1.5374 1.1092 1.5601 1.1063 1.1049 1.103 1.1042 1.1055 1.1051 1.1038 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 7 4 4 4 8 8 9 4 4 4 5 5 10 6 6 6 13 13 14 6 6 6 16 16 17 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 19 8 9 11 9 11 11 5 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 3 7 3 7 7 114.062 108.3475 105.0163 109.8953 107.5323 113.2259 110.2179 110.6611 112.3783 106.6259 113.5113 112.0347 104.3824 107.9379 110.288 110.7395 110.2279 108.6828 108.5328 108.3064 109.9812 112.0353 110.2713 107.5743 108.6356 108.2391 108.6654 108.6627 109.3484 109.7487 110.0601 110.3195 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 7 7 7 6 6 6 19 19 19 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 12 12 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 9 11 5 10 12 4 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 2 3 1 2 3 1 2 156.6336 -81.2732 39.2473 -77.9906 158.8912 40.1777 -56.6967 63.3327 179.8705 179.5075 -60.1506 59.682 59.6051 179.947 -60.2205 -64.9509 55.391 175.2235 -179.9027 60.509 -60.1169 -62.8284 177.5832 56.9574 61.4867 -58.1017 -178.7275 -179.5367 61.1668 -60.0854 57.1309 -62.1656 176.5822 -57.2422 -176.5387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 198.41129999999993 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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 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 Cl 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 O 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|18 H 1S|2S|19 H 1S|2S 0.74386 1.22398 0.97478 1.01087 1.09320 0.90117 1.79036 1.80319 1.79397 0.22824 0.22690 0.22784 0.76712 0.93363 0.81406 0.66830 0.91151 0.71289 0.74386 1.22398 0.97482 1.01070 1.09347 0.90391 1.80221 1.79872 1.78663 0.22681 0.22728 0.22863 0.92303 0.87589 0.71843 0.90108 0.82474 0.56972 0.74386 1.22398 0.97476 1.01090 1.09369 0.89917 1.80321 1.78161 1.80267 0.22676 0.22911 0.22696 0.93513 0.65411 0.92667 0.91652 0.46637 0.91294 1.13231 0.85941 0.94051 0.90041 0.96041 1.34631 1.14340 0.12636 0.47005 0.33677 1.13232 0.85944 0.94960 0.88626 1.24342 1.00452 1.21258 0.42719 0.25304 0.39227 1.17438 0.81411 0.74980 0.49415 0.75443 0.92403 0.89668 -0.01461 0.05356 0.11042 1.17452 0.81410 0.76237 0.42514 0.80843 0.78207 0.90899 -0.05193 0.06835 0.19840 1.17421 0.81428 0.72817 0.68000 0.89464 0.92973 0.90802 0.16415 0.22567 0.18221 1.17422 0.81431 0.72950 0.66321 0.92461 0.87790 0.92964 0.21220 0.12330 0.22913 1.17464 0.81364 0.70858 1.01808 0.87332 0.81134 0.79832 0.20378 0.25668 0.19070 0.52358 0.26734 0.51645 0.23113 0.51269 0.27954 0.51258 0.25009 0.51187 0.26434 0.51275 0.27422 0.51612 0.27105 0.51109 0.25544 0.49052 0.15886 -1.3294 0.1543 -0.6137 1.4723 -77.2829 -81.4242 -82.0393 -2.7951 1.6913 -3.2871 2.9659 -1.1754 -1.7905 -2.7951 1.6913 -3.2871 -120.4447 -31.7528 -14.7657 -30.0106 -15.5889 -8.4043 -34.0169 -7.5629 3.7277 -2.4970 -2065.0596 -621.5899 -464.5011 -31.0833 -13.9857 -33.4027 2.0609 -10.1535 4.5308 -456.9336 -419.4755 -193.2522 2.9855 -1.5025 -10.7909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:8,9,6,7,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s7;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.027159 0.000000 3.015245 3.042563 0.000000 4.058336 3.075051 3.058827 0.000000 3.115913 3.193765 4.123060 2.392192 0.000000 5.231519 4.561688 4.206700 1.505285 3.107950 0.000000 2.794742 2.814082 2.806010 1.433738 1.445361 2.466045 0.000000 6.441576 5.110407 5.167025 2.408682 4.162538 1.530400 3.692376 0.000000 5.604224 5.438101 4.135880 2.490925 4.131641 1.537437 3.171370 2.561562 0.000000 1.858818 1.867295 1.852696 2.401958 2.492954 3.765190 1.560076 4.803888 4.267061 0.000000 5.262663 4.923131 4.853887 2.121832 2.713578 1.109206 2.561970 2.178478 2.190313 4.076250 0.000000 2.918824 3.785204 2.982251 2.131872 2.026623 2.642299 1.106255 4.102926 2.867040 2.172719 2.609484 0.000000 7.354643 6.199256 6.088940 3.392266 4.954010 2.176145 4.569348 1.104915 2.817444 5.790375 2.553336 4.806151 0.000000 6.502890 4.874570 5.572050 2.650602 3.984145 2.180433 3.833218 1.103008 3.515990 4.904497 2.497547 4.451270 1.793949 0.000000 6.648507 5.059379 4.915278 2.639432 4.776230 2.174864 4.057633 1.104229 2.821057 4.877866 3.094482 4.522875 1.793252 1.789155 0.000000 6.592872 6.477763 5.222205 3.452082 4.901074 2.178890 4.131125 2.840229 1.105545 5.332149 2.539194 3.749830 2.647730 3.839756 3.218247 0.000000 5.006489 5.431498 3.806768 2.774538 3.945913 2.204517 2.937826 3.526618 1.105118 3.958639 2.548449 2.281572 3.841915 4.365036 3.823924 1.783625 0.000000 5.869832 5.438353 3.837442 2.744135 4.779617 2.181251 3.616478 2.798102 1.103754 4.384089 3.104772 3.450287 3.142212 3.811621 2.606387 1.794536 1.789720 0.000000 3.469428 2.743962 4.406238 2.566130 0.995029 3.453024 1.996138 4.192124 4.681535 2.692769 3.173038 2.863378 5.065189 3.782144 4.742561 5.467802 4.669976 5.219340 0.000000 1.1396595 0.5145575 0.4889166 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 19149 LenC2= 3721 LenP2D= 11759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.65D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1725.59605872896 -1725.01424415276 0.581814576201 -1725.75496279872 -0.740718645959 -1725.80573532865 -0.050772529931 -1725.83092697539 -0.025191646739 -1725.83453141010 -0.003604434715 -1725.83494322303 -0.000411812928 -1725.83497071081 -0.000027487775 -1725.83497460996 -0.000003899154 -1725.83497536987 -0.000000759913 -1725.83523381424 -0.000258444370 -1725.83523414948 -0.000000335234 -1725.83523408438 0.000000065096 -1725.83523421132 -0.000000126944 -1725.83523421273 -0.000000001406 -1725.83523421283 -0.000000000099 -1725.83523421285 -0.000000000021 -1725.83523421285 -0.000000000003 -1725.83523421 18 1.721092359359e+03 -5.878219361071e+03 1.536465999451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.23009764e-01 6.07006715e-02 -2.41445445e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021310642 -0.006115330 -0.022105044 0.006208510 -0.017688519 0.028597760 -0.006622394 0.028843610 0.003303959 0.032964421 -0.004117046 0.022153382 -0.005596264 0.000140134 -0.019434602 -0.034539959 0.004119150 -0.013300611 -0.004503716 -0.000235365 0.000252606 0.003024166 -0.004127666 0.008366110 -0.001250850 0.007350587 -0.002550715 -0.014852200 0.005409971 -0.003785271 0.002133374 -0.005494061 -0.007373697 0.001104464 0.000778843 -0.006766348 -0.004690294 0.001097093 -0.003754890 0.000643479 -0.006094770 0.000110339 -0.000740282 0.004998973 0.004498680 -0.005902209 0.000698045 -0.003437200 0.004666750 0.002783218 -0.005788143 -0.000937072 0.001959086 0.005672237 0.007579433 -0.014305953 0.015341450 0.034539959 0.011676348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1725.85075758458 -1725.85077899445 -0.000021409867 -1725.85077871205 0.000000282397 -1725.85077930502 -0.000000592968 -1725.85077931875 -0.000000013731 -1725.85077932844 -0.000000009689 -1725.85077932853 -0.000000000090 -1725.85077932857 -0.000000000036 -1725.85077932855 0.000000000013 -1725.85077933 9 1.720369402589e+03 -5.835969066267e+03 1.516061101255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 V V V V -100.728194 -100.725948 -100.725220 -18.791412 -18.786938 -10.081891 -10.038438 -9.967792 -9.898705 -9.894960 -9.206829 -9.204665 -9.203940 -7.033284 -7.031358 -7.030648 -7.018892 -7.018173 -7.016496 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5.895879 5.897947 5.902213 8.553731 8.707366 8.724084 22.375655 22.470564 22.511784 22.618864 22.621700 41.479121 41.520455 217.425764 217.589055 217.608967 137.016937 137.016930 137.016912 29.117265 29.116948 15.960804 15.961275 15.961078 15.956477 15.956106 21.398383 21.398234 21.398245 20.478722 20.478218 20.478245 20.497535 20.498676 20.497815 20.498567 20.497881 20.498488 2.353839 2.690769 2.339247 3.142966 3.153681 1.610133 2.070324 1.402312 2.093523 1.720786 1.562139 1.663711 1.675153 1.898446 1.878859 1.329219 1.356176 1.548359 1.074609 1.782626 1.401210 1.395110 2.283278 2.304029 2.267841 2.295992 2.334324 2.368021 2.620952 2.402880 2.464447 3.049177 2.629204 2.713489 1.705271 2.295929 1.234197 1.261713 1.300439 1.518363 1.370294 2.051978 1.119621 1.586373 1.449844 1.861825 1.316189 1.163541 1.454324 1.527736 1.802385 1.592593 1.991580 1.615155 1.472155 1.927939 1.432415 1.990192 1.969090 2.002620 2.234931 2.539296 2.095966 2.282526 3.056152 2.874554 3.281383 2.946305 2.579038 2.988102 2.932302 2.977465 3.073934 3.264319 3.151447 2.950323 2.867939 3.009710 3.139335 2.909835 3.169554 3.042398 2.945055 3.211808 3.276975 3.336444 2.886874 3.238912 2.710143 2.642877 2.670026 2.597770 3.109429 2.949262 2.868929 2.841636 5.054377 5.130364 16.523059 16.523682 16.549613 16.521281 16.527098 16.522714 16.520529 16.568369 16.568477 34.748896 34.791970 34.802728 57.405586 57.404412 57.388873 57.380197 57.390890 105.849351 105.847891 561.635119 561.814614 561.834655 1.720369402589D+03 PT644.400S 2017-07-30T10:49:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O C C C C C H H H H H H H H H 0.174153 0.166095 0.171569 -0.215933 -0.360636 0.043036 0.109557 -0.701093 -0.678020 -0.849085 0.209084 0.252424 0.207769 0.237333 0.223796 0.213033 0.212832 0.233468 0.350617 0.00000 -10.08189 -10.03844 -9.96779 -9.89870 -9.89496 -9.20683 -9.20466 -9.20394 -7.03328 -7.03136 -7.03065 -7.01889 -7.01817 -7.01650 -7.01597 -7.01570 -7.01529 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217.60897 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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|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|V|V|V|V -100.72819 -100.72595 -100.72522 -18.79141 -18.78694 -10.08189 -10.03844 -9.96779 -9.89870 -9.89496 -9.20683 -9.20466 -9.20394 -7.03328 -7.03136 -7.03065 -7.01889 -7.01817 -7.01650 -7.01597 -7.01570 -7.01529 -0.99734 -0.93220 -0.85791 -0.76858 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2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 Cl 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 O 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|18 H 1S|2S|19 H 1S|2S 0.74387 1.22396 0.97490 1.01106 1.09551 0.90710 1.78901 1.80321 1.79434 0.22866 0.22711 0.22805 0.74572 0.93142 0.81563 0.67667 0.93066 0.75707 0.74387 1.22397 0.97489 1.01106 1.09422 0.91122 1.80279 1.79547 1.78830 0.22712 0.22796 0.22878 0.92628 0.82971 0.73592 0.93634 0.79109 0.65637 0.74387 1.22397 0.97483 1.01123 1.09565 0.90554 1.80317 1.78199 1.80141 0.22707 0.22930 0.22731 0.93124 0.65552 0.90780 0.93582 0.52086 0.90733 1.13242 0.85932 0.94610 0.91669 0.94355 1.33910 1.12635 0.15560 0.48038 0.35261 1.13238 0.85940 0.95137 0.89735 1.32999 0.96666 1.14098 0.51986 0.21611 0.36818 1.17452 0.81408 0.75048 0.53199 0.70502 0.92138 0.89208 0.00216 0.07871 0.08320 1.17457 0.81410 0.76502 0.42937 0.79447 0.79548 0.88989 -0.04107 0.10369 0.17271 1.17423 0.81431 0.72729 0.68999 0.89567 0.92884 0.89262 0.17078 0.22822 0.16451 1.17424 0.81436 0.72810 0.67631 0.91853 0.87232 0.92408 0.20879 0.12810 0.22128 1.17492 0.81356 0.71945 1.00242 0.83737 0.75969 0.76872 0.17703 0.20786 0.18397 0.51616 0.26389 0.51177 0.23683 0.50811 0.28695 0.50950 0.25875 0.50768 0.26392 0.50737 0.27692 0.51146 0.27332 0.50758 0.25927 0.47780 0.16564 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O C C C C C H H H H H H H H H 0.116025 0.094637 0.116085 -0.252109 -0.382284 0.046370 0.101768 -0.686473 -0.666106 -0.644989 0.219949 0.251400 0.204943 0.231745 0.228402 0.215712 0.215211 0.233154 0.356562 0.00000 -1.12204002e+00 -7.24378156e-02 -2.42420614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8519 -0.1841 -0.6162 2.9235 -78.6160 -78.9420 -83.3961 -1.1705 1.2158 -3.8433 1.7020 1.3761 -3.0781 -1.1705 1.2158 -3.8433 -137.3953 -35.8023 -28.9405 -37.5868 -10.7033 -14.5338 -39.3314 -3.7378 -1.8673 -2.4728 -2134.8384 -605.1602 -537.0079 -24.0762 -47.8500 -24.4492 3.4109 -41.4513 -6.1527 -476.2011 -446.1320 -203.4649 0.3705 -10.8327 -8.6026 0 -1725.8507793 5.299E-9 7.132E-5 1.2654175,1.0230626,-2.28848,-0.8702569,0.9039493,-2.857385 C01 [X(C5H9Cl3O2)] -1.12204 -0.0724378 -0.2424206 @ 0.000082771 0.000054125 -0.000018095 0.000020783 0.000015027 0.000043484 -0.000011772 0.000250429 0.000050412 -0.000049374 -0.000065161 -0.000108679 0.000056749 0.000087657 0.000009611 0.000163621 -0.000009162 0.000012520 -0.000081738 0.000085473 0.000057919 -0.000041267 -0.000060193 0.000109456 0.000019584 0.000068668 -0.000034549 -0.000152029 -0.000266177 -0.000092417 0.000014805 -0.000015730 -0.000005266 0.000000613 0.000001273 -0.000011811 0.000022723 -0.000017359 -0.000008108 0.000012903 0.000002076 -0.000027490 -0.000006869 0.000001520 -0.000024126 -0.000009452 -0.000057904 0.000006039 -0.000023385 -0.000016137 0.000012229 -0.000023260 -0.000018852 -0.000012863 0.000004591 -0.000039574 0.000041734 198.41129999999993 AuxInfo=1/0/N:8,9,6,7,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s7;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000102890 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.41129999999993 0 1 AuxInfo=1/0/N:8,9,6,7,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s7;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25665.inp" -scrdir="/scratch/" chk=000102890-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 000102890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000318 0.000088 0.116837 0.036123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.130412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.6878053114 142 312 142 53 53 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:8,9,6,7,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s7;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.027160 0.000000 3.015244 3.042563 0.000000 4.058336 3.075051 3.058827 0.000000 3.115914 3.193765 4.123060 2.392192 0.000000 5.231519 4.561687 4.206700 1.505284 3.107949 0.000000 2.794742 2.814082 2.806010 1.433738 1.445361 2.466044 0.000000 6.441576 5.110407 5.167026 2.408682 4.162538 1.530400 3.692376 0.000000 5.604223 5.438101 4.135880 2.490925 4.131641 1.537438 3.171370 2.561563 0.000000 1.858818 1.867295 1.852695 2.401958 2.492954 3.765189 1.560076 4.803888 4.267060 0.000000 5.262664 4.923131 4.853888 2.121832 2.713578 1.109206 2.561971 2.178478 2.190313 4.076250 0.000000 2.918825 3.785204 2.982251 2.131872 2.026623 2.642299 1.106256 4.102927 2.867040 2.172719 2.609485 0.000000 7.354643 6.199255 6.088940 3.392266 4.954009 2.176145 4.569348 1.104914 2.817444 5.790374 2.553336 4.806151 0.000000 6.502890 4.874569 5.572049 2.650602 3.984145 2.180434 3.833218 1.103009 3.515991 4.904496 2.497547 4.451271 1.793949 0.000000 6.648507 5.059379 4.915279 2.639432 4.776230 2.174865 4.057633 1.104229 2.821057 4.877866 3.094482 4.522875 1.793252 1.789156 0.000000 6.592871 6.477762 5.222205 3.452081 4.901073 2.178890 4.131125 2.840228 1.105545 5.332149 2.539194 3.749829 2.647730 3.839756 3.218247 0.000000 5.006488 5.431498 3.806768 2.774538 3.945912 2.204516 2.937826 3.526618 1.105118 3.958638 2.548449 2.281571 3.841915 4.365036 3.823924 1.783626 0.000000 5.869831 5.438352 3.837442 2.744135 4.779616 2.181251 3.616478 2.798102 1.103753 4.384088 3.104771 3.450286 3.142212 3.811621 2.606386 1.794536 1.789720 0.000000 3.469428 2.743963 4.406238 2.566130 0.995029 3.453023 1.996138 4.192124 4.681535 2.692768 3.173038 2.863378 5.065188 3.782143 4.742561 5.467801 4.669975 5.219339 0.000000 C5H9Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:8,9,6,7,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s4s5;s6;s6;s1s2s3s7;s6;s7;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.1396596 0.5145575 0.4889167 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= 4095 NPrTT= 19149 LenC2= 3721 LenP2D= 11759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.65D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1725.62451123093 -1725.01176310347 0.612748127456 -1725.62949866698 -0.617735563510 -1725.82547882685 -0.195980159869 -1725.83755779247 -0.012078965618 -1725.84984154135 -0.012283748882 -1725.85033239124 -0.000490849887 -1725.85047894147 -0.000146550231 -1725.85050909223 -0.000030150761 -1725.85051904721 -0.000009954983 -1725.85076064701 -0.000241599795 -1725.85076108741 -0.000000440402 -1725.85076098929 0.000000098121 -1725.85076117416 -0.000000184875 -1725.85076118144 -0.000000007279 -1725.85076118152 -0.000000000080 -1725.85076118153 -0.000000000014 -1725.85076118155 -0.000000000020 -1725.85076118 18 1.720369438674e+03 -5.835969533668e+03 1.516061528502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014635. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.86D-15 1.67D-09 XBig12= 1.12D+02 3.07D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.86D-15 1.67D-09 XBig12= 2.04D+01 7.62D-01. 57 vectors produced by pass 2 Test12= 7.86D-15 1.67D-09 XBig12= 2.39D-01 8.35D-02. 57 vectors produced by pass 3 Test12= 7.86D-15 1.67D-09 XBig12= 3.06D-04 1.91D-03. 38 vectors produced by pass 4 Test12= 7.86D-15 1.67D-09 XBig12= 5.56D-08 2.27D-05. 4 vectors produced by pass 5 Test12= 7.86D-15 1.67D-09 XBig12= 3.95D-12 3.47D-07. 3 vectors produced by pass 6 Test12= 7.86D-15 1.67D-09 XBig12= 9.47D-16 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 273 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.157 -4.676 91.231 -7.302 -2.278 83.649 138.814 -12.252 161.414 -18.556 -1.797 153.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.700S 2017-07-30T10:51:51.000+02:00 -100.72818 -100.72594 -100.72521 -18.79140 -18.78695 -10.08189 -10.03844 -9.96779 -9.89871 -9.89496 -9.20682 -9.20465 -9.20393 -7.03327 -7.03135 -7.03064 -7.01888 -7.01816 -7.01648 -7.01596 -7.01570 -7.01529 -0.99734 -0.93220 -0.85790 -0.76857 -0.76583 -0.72717 -0.66093 -0.63282 -0.56303 -0.54723 -0.48663 -0.47217 -0.46034 -0.42520 -0.41295 -0.40838 -0.37556 -0.36675 -0.35175 -0.33908 -0.32641 -0.32266 -0.30893 -0.30798 -0.29474 -0.28725 -0.28483 -0.27871 -0.26917 -0.26382 -0.23512 -0.09259 -0.05007 -0.04840 0.04591 0.06631 0.08063 0.09334 0.10509 0.11553 0.12712 0.13098 0.15636 0.15817 0.17052 0.17887 0.19114 0.19525 0.21315 0.26142 0.27534 0.27857 0.30340 0.31192 0.32402 0.33493 0.33771 0.35483 0.35870 0.37063 0.39983 0.44625 0.45583 0.47081 0.55072 0.57416 0.58429 0.59774 0.63714 0.65589 0.66920 0.68244 0.72139 0.72364 0.72565 0.77721 0.80741 0.82967 0.84987 0.88307 0.90141 0.90724 0.92448 0.94211 0.96606 0.98691 1.01638 1.02021 1.04603 1.07025 1.10771 1.11686 1.17941 1.23558 1.25571 1.29328 1.65771 1.72182 5.84737 5.84891 5.86729 5.87272 5.88984 5.89263 5.89587 5.89797 5.90221 8.55374 8.70738 8.72408 22.37565 22.47056 22.51178 22.61885 22.62169 41.47914 41.52044 217.42577 217.58907 217.60897 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O C C C C C H H H H H H H H H 0.115998 0.094651 0.116178 -0.252031 -0.382272 0.046380 0.101399 -0.686484 -0.666061 -0.644897 0.219933 0.251464 0.204950 0.231747 0.228408 0.215698 0.215232 0.233140 0.356567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O O C C C C C 0.115998 0.094651 0.116178 -0.252031 -0.025705 0.266313 0.352863 -0.021379 -0.001991 -0.644897 0.00000 -1.13050716e+00 -3.81419366e-02 -2.09284212e-01 9.91569221e+01 -4.67572874e+00 9.12309931e+01 -7.30226048e+00 -2.27774428e+00 8.36490020e+01 -8.5775 -0.0033 -0.0025 -0.0019 5.4563 8.5437 27.6142 47.5108 69.4577 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 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|A|A|A|A|A|A 27.4258 47.4834 69.4467 131.5038 176.9608 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