Gaussian 09 GINC-KIMIK2024 CBGUSER 000245034 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.9058999999999 0 1 AuxInfo=1/0/N:17,10,9,12,11,14,13,16,15,2,1,4,3,6,8,7,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:21ClClClClOOO1O1C3C3C3C3C3C3C3C3CHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s17;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32257.inp" -scrdir="/scratch/" chk=000245034.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000245034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R19 R20 R21 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 12 13 17 17 17 11 12 13 14 15 17 16 21 15 16 10 11 15 12 16 13 14 14 18 19 20 1.7011 1.7029 1.6988 1.699 1.373 1.4568 1.3694 0.9994 1.2028 1.2053 1.4029 1.403 1.4994 1.4026 1.4953 1.4044 1.4044 1.4009 1.0955 1.0953 1.0952 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 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 15 16 10 10 11 9 9 12 1 1 9 2 2 10 3 3 11 4 4 12 5 5 7 6 6 8 5 5 5 18 18 19 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 21 11 15 15 12 16 16 9 13 13 10 14 14 11 14 14 12 13 13 7 9 9 8 10 10 18 19 20 19 20 20 116.4374 112.4511 119.7289 122.674 117.5894 119.7194 121.0405 119.2271 119.7128 119.7463 120.5409 120.0076 119.4495 120.5419 120.0924 120.1893 119.7182 120.0701 120.1795 119.7504 123.6461 108.5734 127.7445 121.3365 109.6394 129.0104 102.4152 110.415 108.3739 112.0352 112.1382 111.0802 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 D37 D38 D39 17 17 15 15 15 21 21 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 1 1 9 9 2 2 10 10 3 3 11 11 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 17 17 17 16 16 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 7 9 18 19 20 8 10 12 16 12 16 1 13 1 13 5 7 5 7 2 14 2 14 6 8 6 8 3 14 3 14 4 13 4 13 4 12 4 12 -4.6002 177.435 165.7544 46.2928 -75.5789 1.0518 179.8217 -0.0269 178.655 -178.999 -0.3171 -179.7955 0.1115 -0.7718 179.1352 -54.0269 128.1158 126.9802 -50.877 179.6258 0.0056 0.92 -178.7003 125.2784 -56.0737 -56.0333 122.6145 -0.1849 179.7331 179.9081 -0.174 0.3463 -179.6904 179.9687 -0.068 0.0322 -179.931 -179.8856 0.1512 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 126 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 21 21 21 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= 8001 NPrTT= 39146 LenC2= 6728 LenP2D= 21091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00849 0.01272 0.01668 0.01746 0.01928 0.02046 0.02052 0.02055 0.02063 0.02099 0.02136 0.02432 0.03257 0.05585 0.06243 0.10227 0.10582 0.15155 0.15928 0.16059 0.16199 0.18774 0.24172 0.24888 0.24971 0.24995 0.25001 0.25007 0.25020 0.25125 0.25190 0.25550 0.27682 0.28780 0.30117 0.32500 0.32838 0.34168 0.34196 0.34226 0.35685 0.35988 0.36126 0.36152 0.37372 0.42248 0.43735 0.45426 0.47071 0.47538 0.48097 0.48854 0.51262 0.54262 0.96692 1.03064 RFO step: Lambda=-2.51565963D-07. 1 2 3 0.00142554 0.00000139 0.00000000 0.00000097 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D37 D38 D39 3.40369 3.40959 3.39080 3.39039 2.62839 2.80813 2.62209 1.88232 2.35524 2.36117 2.68812 2.67116 2.85342 2.67060 2.85077 2.67353 2.67314 2.67498 2.07546 2.08280 2.08407 2.01410 1.91376 2.08629 2.08918 2.10746 2.08842 2.07310 2.11956 2.09541 2.08147 2.10575 2.09899 2.07770 2.10561 2.10032 2.09241 2.09046 2.10054 2.09353 2.08911 2.17138 1.91842 2.19337 2.15484 1.95008 2.17819 1.82806 1.92195 1.90722 1.94497 1.94490 1.91491 -0.09472 3.04296 3.02717 0.93407 -1.17045 -0.04561 3.10865 0.03978 3.11269 -3.07771 -0.00479 3.08715 -0.01815 -0.07881 3.09908 -0.94453 2.19308 2.22146 -0.92411 3.06455 -0.03131 -0.00648 -3.10235 2.16056 -0.96817 -1.05099 2.10347 0.02498 -3.11795 3.13056 -0.01237 0.04279 -3.09564 3.13921 0.00078 0.02292 -3.12183 -3.11735 0.02109 -0.00004 -0.00008 0.00011 0.00014 0.00010 -0.00007 0.00003 0.00002 -0.00017 -0.00011 -0.00007 0.00002 -0.00007 0.00000 -0.00009 -0.00004 -0.00005 -0.00016 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00037 0.00009 0.00015 0.00021 -0.00020 0.00012 0.00008 -0.00014 -0.00014 -0.00017 -0.00001 -0.00012 0.00000 -0.00011 -0.00004 -0.00009 -0.00020 0.00000 0.00000 -0.00005 -0.00002 -0.00011 0.00003 0.00028 -0.00030 0.00006 -0.00010 0.00005 0.00009 0.00000 -0.00009 0.00015 -0.00003 -0.00011 -0.00008 0.00005 0.00004 -0.00013 0.00005 0.00008 -0.00013 -0.00005 0.00018 -0.00025 0.00006 0.00019 0.00000 -0.00003 0.00025 -0.00008 0.00001 -0.00012 0.00041 0.00073 0.00248 0.00259 0.00261 0.00000 -0.00004 -0.00003 0.00011 -0.00043 -0.00028 0.00011 0.00012 0.00052 0.00053 -0.00086 -0.00054 -0.00127 -0.00094 -0.00002 -0.00009 -0.00017 -0.00023 0.00012 0.00008 0.00027 0.00022 -0.00002 -0.00008 -0.00004 -0.00010 0.00010 0.00005 0.00017 0.00011 -0.00014 -0.00008 -0.00008 -0.00002 0.00002 -0.00007 0.00027 0.00033 0.00013 -0.00011 0.00008 -0.00002 -0.00007 0.00000 -0.00003 0.00010 -0.00007 0.00005 -0.00015 -0.00001 0.00001 -0.00018 -0.00001 0.00002 0.00001 -0.00004 -0.00027 0.00000 -0.00011 0.00010 0.00004 -0.00021 0.00016 0.00006 0.00003 -0.00008 -0.00005 0.00013 -0.00011 0.00005 -0.00010 0.00005 0.00005 -0.00014 0.00009 -0.00001 -0.00012 0.00013 0.00001 -0.00003 0.00002 0.00001 0.00004 0.00010 -0.00005 -0.00002 -0.00007 -0.00012 -0.00007 0.00092 0.00095 0.00095 -0.00011 0.00010 -0.00011 -0.00023 0.00017 0.00006 0.00029 -0.00006 0.00000 -0.00035 -0.00060 -0.00055 -0.00031 -0.00026 -0.00048 0.00016 -0.00035 0.00029 0.00101 0.00122 0.00089 0.00110 -0.00015 -0.00016 0.00020 0.00019 0.00022 0.00061 -0.00042 -0.00003 0.00023 -0.00016 0.00024 -0.00015 -0.00025 -0.00044 0.00036 0.00049 0.00034 -0.00031 0.00020 0.00006 -0.00021 -0.00014 -0.00020 0.00009 -0.00019 0.00005 -0.00026 -0.00005 -0.00007 -0.00037 0.00000 0.00002 -0.00003 -0.00006 -0.00038 0.00003 0.00018 -0.00021 0.00010 -0.00031 0.00021 0.00015 0.00003 -0.00017 0.00010 0.00010 -0.00022 -0.00003 -0.00005 0.00008 -0.00008 -0.00009 0.00018 -0.00014 -0.00017 0.00031 -0.00024 0.00003 0.00021 0.00001 0.00001 0.00035 -0.00013 -0.00002 -0.00019 0.00029 0.00066 0.00340 0.00355 0.00356 -0.00011 0.00005 -0.00014 -0.00011 -0.00025 -0.00022 0.00040 0.00006 0.00052 0.00018 -0.00146 -0.00109 -0.00157 -0.00120 -0.00051 0.00007 -0.00052 0.00006 0.00113 0.00129 0.00116 0.00132 -0.00017 -0.00024 0.00016 0.00009 0.00032 0.00066 -0.00025 0.00009 0.00010 -0.00024 0.00016 -0.00017 3.40344 3.40915 3.39116 3.39088 2.62873 2.80782 2.62230 1.88238 2.35504 2.36104 2.68792 2.67125 2.85322 2.67065 2.85051 2.67348 2.67307 2.67461 2.07545 2.08282 2.08404 2.01404 1.91337 2.08633 2.08936 2.10725 2.08853 2.07279 2.11976 2.09555 2.08150 2.10558 2.09910 2.07779 2.10538 2.10028 2.09235 2.09055 2.10046 2.09343 2.08929 2.17125 1.91825 2.19368 2.15460 1.95011 2.17839 1.82806 1.92197 1.90757 1.94483 1.94489 1.91472 -0.09443 3.04361 3.03057 0.93761 -1.16690 -0.04572 3.10870 0.03964 3.11258 -3.07796 -0.00501 3.08755 -0.01809 -0.07829 3.09926 -0.94599 2.19199 2.21989 -0.92531 3.06404 -0.03124 -0.00700 -3.10229 2.16168 -0.96688 -1.04984 2.10479 0.02481 -3.11819 3.13073 -0.01227 0.04311 -3.09498 3.13896 0.00087 0.02301 -3.12207 -3.11718 0.02092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000042 0.006304 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.813536e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 12 13 17 17 17 11 12 13 14 15 17 16 21 15 16 10 11 15 12 16 13 14 14 18 19 20 1.8012 1.8043 1.7943 1.7941 1.3909 1.486 1.3876 0.9961 1.2463 1.2495 1.4225 1.4135 1.51 1.4132 1.5086 1.4148 1.4146 1.4155 1.0983 1.1022 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-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 15 16 10 10 11 9 9 12 1 1 9 2 2 10 3 3 11 4 4 12 5 5 7 6 6 8 5 5 5 18 18 19 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 21 11 15 15 12 16 16 9 13 13 10 14 14 11 14 14 12 13 13 7 9 9 8 10 10 18 19 20 19 20 20 115.3992 109.6502 119.5358 119.7012 120.7484 119.6579 118.7798 121.4416 120.058 119.2593 120.6505 120.2635 119.0432 120.6423 120.3392 119.886 119.7748 120.352 119.9504 119.6974 124.4112 109.9173 125.6711 123.4631 111.7315 124.801 104.7401 110.1199 109.2758 111.4384 111.4347 109.7163 -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|-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 D36 D37 D38 17 17 15 15 15 21 21 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 1 1 9 9 2 2 10 10 3 3 11 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 15 15 17 17 17 16 16 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 7 9 18 19 20 8 10 12 16 12 16 1 13 1 13 5 7 5 7 2 14 2 14 6 8 6 8 3 14 3 14 4 13 4 13 4 12 4 -5.4268 174.3486 173.4443 53.5181 -67.0621 -2.6132 178.1124 2.2794 178.3443 -176.3396 -0.2747 176.8805 -1.04 -4.5154 177.5642 -54.1177 125.6542 127.2804 -52.9477 175.5859 -1.7942 -0.3713 -177.7514 123.7907 -55.472 -60.2175 120.5197 1.4311 -178.6454 179.368 -0.7085 2.4515 -177.3668 179.8632 0.0449 1.313 -178.8679 -178.6108 -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|-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 0 0 313.9058999999999 AuxInfo=1/0/N:17,10,9,12,11,14,13,16,15,2,1,4,3,6,8,7,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:21ClClClClOOO1O1C3C3C3C3C3C3C3C3CHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s17;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197977 0.000000 3.100150 5.370666 0.000000 5.373609 3.092997 3.109257 0.000000 3.972147 5.434173 6.069881 6.611269 0.000000 6.094115 2.844782 6.598347 5.379672 3.531155 0.000000 2.957500 6.211307 5.578089 6.785711 2.271998 5.085148 0.000000 5.710854 3.889119 6.825369 6.145797 3.124962 2.246046 3.870491 0.000000 2.688556 3.994143 3.998517 4.510783 2.333379 3.475008 2.429593 3.151180 0.000000 3.990184 2.693742 4.511134 3.998181 2.922457 2.342561 3.555849 2.440782 1.402893 0.000000 1.701123 4.496871 2.692652 3.992087 3.446324 4.636146 3.047018 4.490144 1.403040 2.426684 0.000000 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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AuxInfo=1/0/N:17,10,9,12,11,14,13,16,15,2,1,4,3,6,8,7,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:21ClClClClOOO1O1C3C3C3C3C3C3C3C3CHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s17;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422873 0.000000 3.201777 5.551473 0.000000 5.553054 3.197908 3.205525 0.000000 4.122172 5.543013 6.250539 6.774184 0.000000 6.219651 3.088838 6.804400 5.632335 3.408179 0.000000 3.153223 6.281867 5.755675 6.917636 2.333933 5.018720 0.000000 5.739397 4.022546 6.905095 6.269401 2.995222 2.323455 3.648670 0.000000 2.791527 4.117904 4.110370 4.632378 2.376017 3.511709 2.455235 3.099180 0.000000 4.113013 2.796916 4.630336 4.109816 2.927668 2.398148 3.558523 2.447143 1.422493 0.000000 1.801155 4.621894 2.790298 4.101760 3.526369 4.704321 3.126804 4.447646 1.413519 2.450298 0.000000 4.619651 1.804279 4.100639 2.790111 4.280443 3.030849 4.778414 3.538034 2.451561 1.413220 2.819026 0.000000 2.781490 4.101943 1.794334 2.785401 4.710627 5.053860 4.478935 5.138002 2.457358 2.836171 1.414770 2.447199 0.000000 4.102120 2.781100 2.784705 1.794120 5.017595 4.367368 5.157279 4.767940 2.838395 2.456822 2.448335 1.414565 1.415541 0.000000 3.100729 5.325060 5.326748 6.141011 1.390885 3.921716 1.246340 3.003244 1.509963 2.536130 2.541749 3.831432 3.843267 4.347473 0.000000 5.309250 3.121275 6.138286 5.334363 2.797573 1.387551 3.871005 1.249479 2.523001 1.508562 3.822177 2.548942 4.343990 3.847204 2.896961 0.000000 5.102829 6.855402 7.585394 8.243645 1.485996 4.408168 2.752848 3.686602 3.751697 4.313231 4.843751 5.702468 6.114313 6.477880 2.432238 3.878581 0.000000 5.860161 7.158090 8.204901 8.700505 2.060318 4.434001 3.807586 4.188804 4.435001 4.815859 5.535072 6.147395 6.722415 6.988447 3.307191 4.245069 1.098284 0.000000 4.820473 7.635772 7.618764 8.689561 2.133013 5.392268 2.620801 4.567033 4.106633 4.952256 4.961435 6.314577 6.323309 6.904701 2.676465 4.761214 1.102173 1.818210 0.000000 5.667691 6.909008 8.080879 8.547523 2.122841 4.467570 2.855151 3.271065 4.089601 4.490893 5.291997 5.901041 6.535459 6.792913 2.762048 3.810889 1.102844 1.818725 1.803107 0.000000 7.041109 3.765465 7.773165 6.536043 3.831001 0.996081 5.486702 2.414150 4.316553 3.267220 5.589244 3.943984 6.008033 5.315237 4.486067 1.961383 4.544575 4.461771 5.606182 4.441178 0.000000 0.3779855 0.2838464 0.1700080 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= 200 200 200 200 200 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 8001 NPrTT= 39146 LenC2= 6693 LenP2D= 20899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 200 200 200 200 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2485.01203511428 -2484.78124328754 0.230791826737 -2485.12869258852 -0.347449300982 -2485.13053643863 -0.001843850112 -2485.31014640233 -0.179609963701 -2485.32137169159 -0.011225289258 -2485.32405990312 -0.002688211529 -2485.32441599212 -0.000356089000 -2485.32444118238 -0.000025190257 -2485.32444276274 -0.000001580367 -2485.32436504796 0.000077714786 -2485.32436529835 -0.000000250392 -2485.32436466774 0.000000630610 -2485.32436549581 -0.000000828068 -2485.32436551787 -0.000000022067 -2485.32436551900 -0.000000001124 -2485.32436551923 -0.000000000233 -2485.32436551917 0.000000000058 -2485.32436551918 -0.000000000004 -2485.32436551923 -0.000000000049 -2485.32436552 20 2.478864282349e+03 -9.422761222129e+03 2.689053664514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283362. IVT= 153412 IEndB= 153412 NGot= 939524096 MDV= 693937595 LenX= 693937595 LenY= 693893054 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.57449585e-01 -4.54855452e-01 -9.88833436e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.008986211 0.051890467 0.003693874 0.018516765 -0.049285470 -0.002062888 0.036973328 0.035423574 0.001066386 0.049130995 -0.013128537 -0.003938310 0.006872460 -0.010868669 -0.012517520 -0.000885117 -0.010756224 -0.026675171 -0.023735607 0.038976838 0.052359595 -0.046354814 -0.003146603 0.053583933 -0.001387166 0.004285565 0.005650141 -0.003456522 0.000260123 -0.000129758 0.006780899 -0.034267769 -0.001360013 -0.011025615 0.031215431 0.002429803 -0.025868851 -0.021256575 -0.000538904 -0.032916321 0.006238389 0.002131423 0.022194463 -0.037660366 -0.038070182 0.030887337 0.006637032 -0.035944594 -0.003892046 -0.002008185 -0.006840831 -0.006905527 0.000610802 -0.000645627 -0.002872661 0.003771719 0.001332258 -0.005663739 -0.000991077 0.002789046 0.002593952 0.004059536 0.003687338 0.053583933 0.022641162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2485.35427657674 -2485.35431210408 -0.000035527344 -2485.35431165575 0.000000448332 -2485.35440993824 -0.000098282487 -2485.35440985526 0.000000082978 -2485.35440935884 0.000000496424 -2485.35441044073 -0.000001081889 -2485.35441044943 -0.000000008708 -2485.35441045027 -0.000000000841 -2485.35441045037 -0.000000000099 -2485.35441045035 0.000000000021 -2485.35441045040 -0.000000000044 -2485.35441045 12 2.477408061285e+03 -9.339132780494e+03 2.648099335537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283362. IVT= 153412 IEndB= 153412 NGot= 939524096 MDV= 693937595 LenX= 693937595 LenY= 693893054 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742572 -100.741991 -100.738778 -100.736219 -18.836562 -18.831194 -18.795250 -18.786196 -10.072881 -10.058907 -10.021732 -10.021300 -10.019464 -10.018066 -9.986012 -9.984548 -9.964787 -9.221407 -9.220819 -9.217676 -9.215073 -7.047984 -7.047398 -7.044185 -7.041619 -7.033348 -7.032770 -7.032243 -7.031648 -7.029548 -7.028670 -7.026992 -7.025965 -1.046996 -1.033391 -0.966147 -0.956869 -0.887993 -0.843077 -0.827976 -0.798689 -0.789883 -0.734139 -0.711038 -0.677548 -0.643232 -0.604028 -0.577987 -0.539332 -0.514669 -0.505986 -0.481407 -0.456507 -0.442725 -0.439713 -0.433799 -0.431732 -0.420632 -0.414926 -0.408547 -0.397942 -0.385663 -0.373157 -0.362194 -0.359057 -0.340409 -0.327236 -0.319280 -0.313981 -0.313164 -0.304015 -0.300483 -0.290610 -0.280130 -0.274978 -0.268517 -0.257520 -0.250754 -0.247682 -0.116745 -0.103636 -0.097973 -0.067289 -0.056949 -0.045266 -0.008153 -0.004947 0.019802 0.026300 0.053750 0.081294 0.121711 0.136880 0.152681 0.159588 0.165844 0.175069 0.189816 0.209554 0.215765 0.225594 0.234323 0.241527 0.244843 0.248555 0.269988 0.288551 0.298409 0.299997 0.315600 0.317452 0.326084 0.339008 0.345641 0.351515 0.356305 0.362009 0.383226 0.390828 0.398467 0.412180 0.425167 0.441082 0.451530 0.468800 0.479094 0.502218 0.505861 0.510122 0.547218 0.552421 0.577298 0.578414 0.598585 0.605454 0.619553 0.638481 0.648073 0.653986 0.667678 0.687374 0.690244 0.699831 0.711643 0.722874 0.729260 0.740942 0.757587 0.779696 0.788348 0.807960 0.833578 0.843593 0.852319 0.863350 0.890454 0.914880 0.925700 0.938244 0.956030 0.967637 1.004747 1.010772 1.040956 1.052046 1.080544 1.092255 1.110575 1.143944 1.177962 1.209784 1.226122 1.276858 1.599487 1.636497 1.656334 1.757577 5.810560 5.816091 5.845811 5.846438 5.853566 5.866009 5.876152 5.877399 5.888091 5.896985 5.923871 5.979503 8.665798 8.815399 8.893757 8.940195 22.181586 22.449577 22.487369 22.504846 22.520299 22.541113 22.633547 22.641967 22.765468 41.432835 41.474802 41.498849 41.546465 217.553832 217.724167 217.813194 217.856900 137.016805 137.016806 137.016783 137.016781 29.115622 29.115893 29.116746 29.116612 15.956186 15.955359 15.955453 15.955088 15.955102 15.955002 15.952787 15.952696 15.958368 21.398381 21.398385 21.398317 21.398390 20.478275 20.478277 20.478314 20.478325 20.497996 20.497999 20.498820 20.498846 20.497943 20.498496 20.497948 20.498713 2.502906 2.503464 2.851677 2.826736 1.871055 2.396584 2.378891 3.021487 2.569989 2.165013 2.263236 1.913873 1.981687 1.921145 1.991940 1.929270 1.455856 1.812163 1.889672 2.063793 1.661369 1.934768 2.224342 2.011564 1.825026 1.735188 1.930117 1.944900 1.781989 1.654864 2.085967 1.837691 1.821107 2.187211 2.256754 2.339972 2.342185 2.377954 2.192764 2.532212 2.541814 2.498431 2.313231 2.323200 2.251593 2.165870 1.953207 1.982760 2.765634 2.231465 2.294012 2.809775 3.162327 2.789465 1.743755 2.111538 2.093726 1.332915 2.729864 2.740271 1.173539 1.353555 1.333653 1.528461 1.718966 1.902901 1.769384 1.794702 1.564831 1.580656 1.542718 1.850001 2.004206 1.955557 1.678787 1.635829 1.738462 2.182816 1.959044 2.337371 2.351916 1.983971 2.422422 1.850459 1.842498 2.070465 1.810861 1.693552 2.060553 2.577800 2.919112 2.424935 2.538909 3.110980 2.801087 3.260078 2.614931 2.060672 2.757233 2.836121 2.915445 2.835497 2.991029 3.084790 2.921255 2.773459 2.772839 2.783972 3.036439 2.815236 2.671593 2.932189 2.728814 2.728619 2.932202 2.739860 2.804311 2.821842 2.662560 2.991551 2.722111 3.084902 2.898360 2.908646 2.872984 2.816614 2.993679 3.173854 2.993639 2.851151 2.851052 2.604671 2.761772 3.058399 3.434631 3.732052 3.398904 4.009830 3.217799 4.271419 4.901211 5.141133 5.127817 5.421608 16.522927 16.518253 16.515914 16.573632 16.521756 16.512278 16.570165 16.518810 16.570467 16.591783 16.524041 16.496902 34.805026 34.882819 34.929896 34.934883 57.409612 57.401897 57.391669 57.407018 57.400900 57.400155 57.395675 57.397812 57.389123 105.854961 105.848097 105.844521 105.838171 561.791643 561.976037 562.073121 562.122439 2.477408061285D+03 PT2212.500S 2018-01-23T15:01:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O O O O C C C C C C C C C H H H H 0.114159 0.107009 0.117552 0.117470 -0.255893 -0.396832 -0.163433 -0.184372 0.408212 0.447385 -0.465873 -0.373703 -0.140343 -0.139219 0.116615 0.065556 -0.500541 0.235282 0.250667 0.250865 0.389436 0.00000 -18.83119 -18.79525 -18.78620 -10.07288 -10.05891 -10.02173 -10.02130 -10.01946 -10.01807 -9.98601 -9.98455 -9.96479 -9.22141 -9.22082 -9.21768 -9.21507 -7.04798 -7.04740 -7.04419 -7.04162 -7.03335 -7.03277 -7.03224 -7.03165 -7.02955 -7.02867 -7.02699 -7.02596 -1.04700 -1.03339 -0.96615 -0.95687 -0.88799 -0.84308 -0.82798 -0.79869 -0.78988 -0.73414 -0.71104 -0.67755 -0.64323 -0.60403 -0.57799 -0.53933 -0.51467 -0.50599 -0.48141 -0.45651 -0.44273 -0.43971 -0.43380 -0.43173 -0.42063 -0.41493 -0.40855 -0.39794 -0.38566 -0.37316 -0.36219 -0.35906 -0.34041 -0.32724 -0.31928 -0.31398 -0.31316 -0.30401 -0.30048 -0.29061 -0.28013 -0.27498 -0.26852 -0.25752 -0.25075 -0.24768 -0.11675 -0.10364 -0.09797 -0.06729 -0.05695 -0.04527 -0.00815 -0.00495 0.01980 0.02630 0.05375 0.08129 0.12171 0.13688 0.15268 0.15959 0.16584 0.17507 0.18982 0.20955 0.21577 0.22559 0.23432 0.24153 0.24484 0.24855 0.26999 0.28855 0.29841 0.30000 0.31560 0.31745 0.32608 0.33901 0.34564 0.35152 0.35630 0.36201 0.38323 0.39083 0.39847 0.41218 0.42517 0.44108 0.45153 0.46880 0.47909 0.50222 0.50586 0.51012 0.54722 0.55242 0.57730 0.57841 0.59858 0.60545 0.61955 0.63848 0.64807 0.65399 0.66768 0.68737 0.69024 0.69983 0.71164 0.72287 0.72926 0.74094 0.75759 0.77970 0.78835 0.80796 0.83358 0.84359 0.85232 0.86335 0.89045 0.91488 0.92570 0.93824 0.95603 0.96764 1.00475 1.01077 1.04096 1.05205 1.08054 1.09225 1.11058 1.14394 1.17796 1.20978 1.22612 1.27686 1.59949 1.63650 1.65633 1.75758 5.81056 5.81609 5.84581 5.84644 5.85357 5.86601 5.87615 5.87740 5.88809 5.89699 5.92387 5.97950 8.66580 8.81540 8.89376 8.94020 22.18159 22.44958 22.48737 22.50485 22.52030 22.54111 22.63355 22.64197 22.76547 41.43284 41.47480 41.49885 41.54646 217.55383 217.72417 217.81319 217.85690 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74386 1.22398 0.97525 1.00909 1.10012 0.91988 1.80313 1.78151 1.80231 0.22670 0.22891 0.22735 0.93506 0.65405 0.91755 0.89895 0.54644 0.94477 0.74385 1.22398 0.97519 1.00922 1.09908 0.91982 1.80284 1.78172 1.80245 0.22675 0.22893 0.22737 0.93099 0.65631 0.91909 0.89853 0.55299 0.94892 0.74386 1.22398 0.97518 1.00933 1.10002 0.91575 1.79170 1.79296 1.80229 0.22788 0.22776 0.22749 0.78658 0.80290 0.91592 0.70616 0.72781 0.95036 0.74386 1.22398 0.97518 1.00933 1.10001 0.91559 1.78208 1.80258 1.80230 0.22883 0.22681 0.22749 0.66182 0.92760 0.91606 0.54697 0.88662 0.95060 1.13242 0.85926 0.95294 0.89695 1.00982 1.23915 1.16223 0.20254 0.45056 0.35932 1.13238 0.85934 0.95748 0.88858 1.19025 1.11217 1.14098 0.40980 0.32508 0.36550 1.13257 0.85909 0.98153 0.86262 1.25949 1.02336 1.08248 0.38766 0.31049 0.28672 1.13256 0.85911 0.97881 0.86769 1.08315 1.16763 1.11655 0.28909 0.40667 0.31262 1.17431 0.81380 0.75360 0.43627 0.89873 0.90201 0.81181 -0.07509 -0.29067 0.19458 1.17430 0.81383 0.75468 0.41850 0.89509 0.90156 0.81949 -0.19595 -0.19923 0.20012 1.17440 0.81384 0.73317 0.74680 0.91886 0.79665 0.84030 0.12143 -0.01773 0.24358 1.17441 0.81386 0.73476 0.73062 0.92511 0.78600 0.84365 0.06877 -0.01237 0.24419 1.17440 0.81392 0.73616 0.67327 0.85417 0.85514 0.84998 -0.04030 -0.05768 0.23307 1.17440 0.81392 0.73634 0.67056 0.79845 0.91048 0.85071 -0.04036 -0.05714 0.23341 1.17456 0.81380 0.79628 0.28644 0.88272 0.77981 0.79681 0.07676 0.17851 0.07815 1.17460 0.81382 0.80236 0.27323 0.84804 0.80763 0.78953 0.16659 0.16962 0.07560 1.17437 0.81432 0.75298 0.67787 0.65925 0.98242 0.98723 0.05453 0.19459 0.20056 0.51259 0.25066 0.50846 0.23837 0.50839 0.23552 0.47044 0.13846 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O O O O C C C C C C C C C H H H H 0.061088 0.051957 0.072078 0.072306 -0.265197 -0.381551 -0.185996 -0.213881 0.380660 0.417616 -0.371313 -0.308994 -0.092124 -0.090771 0.136161 0.078988 -0.498131 0.236745 0.253170 0.256086 0.391105 0.00000 -6.79666270e-01 -5.56396903e-01 -1.02133505e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7275 -1.4142 -2.5960 3.4240 -112.0351 -120.2041 -128.9906 3.4856 10.3535 0.0534 8.3749 0.2058 -8.5806 3.4856 10.3535 0.0534 -242.3142 -98.5640 6.9402 -71.9765 -22.6101 -29.4583 -55.7359 -25.3630 -16.8697 -3.8777 -3847.6799 -2673.1245 -327.6566 -56.6401 65.9275 40.0907 -101.9086 -20.9631 -151.8375 -1132.6643 -759.4147 -542.9788 -42.1352 47.7180 5.3108 0 -2485.3544105 5.334E-9 7.996E-5 6.2265091,0.1529912,-6.3795003,2.5914829,7.6975729,0.0397225 C01 [X(C9H4Cl4O4)] -0.6796663 -0.5563969 -1.0213351 @ 0.000019602 -0.000035901 -0.000000873 -0.000027273 0.000072986 0.000020090 0.000088309 0.000066709 0.000003372 0.000135129 -0.000044454 0.000000835 -0.000119364 -0.000007479 -0.000078060 0.000021500 -0.000009267 -0.000046472 0.000044268 -0.000089991 -0.000139309 0.000051324 -0.000008292 -0.000094830 -0.000091608 -0.000092499 -0.000022002 -0.000032459 -0.000013018 0.000013066 0.000031259 0.000058302 -0.000012609 0.000083446 -0.000062175 -0.000030409 -0.000079954 -0.000230502 -0.000009429 -0.000240117 0.000171531 0.000011760 0.000081575 0.000118221 0.000229249 -0.000017544 0.000110831 0.000140098 0.000089301 -0.000017855 -0.000009535 -0.000000538 0.000003915 0.000002947 -0.000004031 -0.000003049 0.000000100 -0.000006548 0.000019653 -0.000007685 -0.000026279 -0.000007667 0.000029696 313.9058999999999 AuxInfo=1/0/N:17,10,9,12,11,14,13,16,15,2,1,4,3,6,8,7,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:21ClClClClOOO1O1C3C3C3C3C3C3C3C3CHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s17;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000245034 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H4Cl4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.9058999999999 0 1 AuxInfo=1/0/N:17,10,9,12,11,14,13,16,15,2,1,4,3,6,8,7,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:21ClClClClOOO1O1C3C3C3C3C3C3C3C3CHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s17;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-440.inp" -scrdir="/scratch/" chk=000245034-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 000245034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000224 0.000076 0.025750 0.006809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.174675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.2709905221 210 472 210 79 79 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.9058999999999 AuxInfo=1/0/N:17,10,9,12,11,14,13,16,15,2,1,4,3,6,8,7,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:21ClClClClOOO1O1C3C3C3C3C3C3C3C3CHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s17;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422873 0.000000 3.201777 5.551473 0.000000 5.553054 3.197909 3.205525 0.000000 4.122171 5.543013 6.250538 6.774184 0.000000 6.219651 3.088837 6.804400 5.632335 3.408179 0.000000 3.153223 6.281867 5.755674 6.917636 2.333933 5.018720 0.000000 5.739396 4.022546 6.905095 6.269401 2.995223 2.323454 3.648670 0.000000 2.791527 4.117904 4.110370 4.632378 2.376017 3.511708 2.455235 3.099180 0.000000 4.113013 2.796917 4.630336 4.109817 2.927667 2.398148 3.558523 2.447143 1.422493 0.000000 1.801155 4.621894 2.790299 4.101760 3.526369 4.704320 3.126804 4.447645 1.413519 2.450297 0.000000 4.619650 1.804279 4.100639 2.790111 4.280443 3.030849 4.778413 3.538034 2.451560 1.413220 2.819025 0.000000 2.781489 4.101943 1.794334 2.785401 4.710626 5.053860 4.478935 5.138001 2.457358 2.836171 1.414770 2.447198 0.000000 4.102119 2.781100 2.784705 1.794120 5.017594 4.367368 5.157278 4.767939 2.838395 2.456822 2.448335 1.414565 1.415541 0.000000 3.100729 5.325060 5.326748 6.141011 1.390884 3.921716 1.246341 3.003245 1.509963 2.536130 2.541748 3.831431 3.843266 4.347472 0.000000 5.309250 3.121275 6.138287 5.334363 2.797573 1.387551 3.871005 1.249479 2.523000 1.508563 3.822177 2.548943 4.343990 3.847204 2.896961 0.000000 5.102828 6.855402 7.585393 8.243644 1.485996 4.408168 2.752848 3.686603 3.751696 4.313230 4.843750 5.702467 6.114312 6.477879 2.432238 3.878581 0.000000 5.860161 7.158090 8.204900 8.700505 2.060318 4.434000 3.807585 4.188804 4.435000 4.815858 5.535071 6.147395 6.722415 6.988446 3.307190 4.245068 1.098284 0.000000 4.820473 7.635772 7.618764 8.689561 2.133014 5.392268 2.620802 4.567033 4.106634 4.952256 4.961435 6.314577 6.323309 6.904701 2.676465 4.761214 1.102173 1.818210 0.000000 5.667692 6.909008 8.080879 8.547523 2.122842 4.467571 2.855151 3.271065 4.089601 4.490894 5.291997 5.901041 6.535459 6.792913 2.762049 3.810889 1.102845 1.818725 1.803107 0.000000 7.041108 3.765464 7.773165 6.536042 3.831001 0.996080 5.486702 2.414150 4.316552 3.267220 5.589243 3.943983 6.008032 5.315236 4.486067 1.961382 4.544575 4.461771 5.606182 4.441178 0.000000 C9H4Cl4O4 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 0 0 313.9058999999999 AuxInfo=1/0/N:17,10,9,12,11,14,13,16,15,2,1,4,3,6,8,7,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:21ClClClClOOO1O1C3C3C3C3C3C3C3C3CHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s17;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3779855 0.2838464 0.1700080 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= 8001 NPrTT= 39146 LenC2= 6693 LenP2D= 20899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 200 200 200 200 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2485.05008662090 -2484.27082037699 0.779266243910 -2485.03043306736 -0.759612690368 -2485.29014166651 -0.259708599153 -2485.32783672939 -0.037695062879 -2485.35069461067 -0.022857881276 -2485.35363337754 -0.002938766877 -2485.35415836891 -0.000524991364 -2485.35420446098 -0.000046092067 -2485.35421017018 -0.000005709200 -2485.35421208902 -0.000001918847 -2485.35441947145 -0.000207382430 -2485.35441892397 0.000000547483 -2485.35441921696 -0.000000292991 -2485.35441989645 -0.000000679490 -2485.35441999160 -0.000000095149 -2485.35441999536 -0.000000003760 -2485.35441999546 -0.000000000104 -2485.35441999546 0.000000000003 -2485.35441999547 -0.000000000009 -2485.35441999548 -0.000000000007 -2485.35442000 21 2.477407870568e+03 -9.339132334470e+03 2.648099053384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283698. IVT= 153748 IEndB= 153748 NGot= 939524096 MDV= 693937259 LenX= 693937259 LenY= 693892718 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= 22155 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250136658. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.57D-14 1.52D-09 XBig12= 3.98D+02 1.02D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.57D-14 1.52D-09 XBig12= 1.11D+02 1.56D+00. 63 vectors produced by pass 2 Test12= 1.57D-14 1.52D-09 XBig12= 1.04D+00 1.81D-01. 63 vectors produced by pass 3 Test12= 1.57D-14 1.52D-09 XBig12= 2.55D-03 4.99D-03. 60 vectors produced by pass 4 Test12= 1.57D-14 1.52D-09 XBig12= 1.23D-06 1.16D-04. 21 vectors produced by pass 5 Test12= 1.57D-14 1.52D-09 XBig12= 2.65D-10 1.31D-06. 3 vectors produced by pass 6 Test12= 1.57D-14 1.52D-09 XBig12= 5.72D-14 4.25D-08. 1 vectors produced by pass 7 Test12= 1.57D-14 1.52D-09 XBig12= 2.86D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 337 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.848 0.602 185.810 3.884 -4.320 75.453 357.556 -6.956 366.236 28.181 -25.214 149.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1288.800S 2018-01-23T15:07:14.000+01:00 -100.74257 -100.74200 -100.73878 -100.73622 -18.83658 -18.83120 -18.79526 -18.78619 -10.07289 -10.05891 -10.02174 -10.02131 -10.01946 -10.01807 -9.98602 -9.98456 -9.96478 -9.22141 -9.22082 -9.21768 -9.21507 -7.04799 -7.04740 -7.04419 -7.04162 -7.03335 -7.03277 -7.03225 -7.03165 -7.02955 -7.02867 -7.02699 -7.02596 -1.04700 -1.03339 -0.96615 -0.95687 -0.88799 -0.84308 -0.82798 -0.79869 -0.78988 -0.73414 -0.71104 -0.67755 -0.64324 -0.60403 -0.57799 -0.53933 -0.51467 -0.50599 -0.48141 -0.45651 -0.44273 -0.43972 -0.43380 -0.43173 -0.42063 -0.41493 -0.40855 -0.39794 -0.38566 -0.37316 -0.36220 -0.35906 -0.34041 -0.32724 -0.31928 -0.31398 -0.31317 -0.30402 -0.30048 -0.29061 -0.28013 -0.27498 -0.26852 -0.25752 -0.25075 -0.24768 -0.11675 -0.10364 -0.09798 -0.06729 -0.05695 -0.04527 -0.00816 -0.00495 0.01980 0.02630 0.05375 0.08128 0.12170 0.13688 0.15266 0.15958 0.16584 0.17507 0.18978 0.20956 0.21575 0.22555 0.23427 0.24153 0.24477 0.24854 0.26998 0.28852 0.29838 0.29999 0.31560 0.31746 0.32610 0.33900 0.34564 0.35148 0.35630 0.36201 0.38318 0.39083 0.39846 0.41215 0.42513 0.44108 0.45151 0.46880 0.47910 0.50222 0.50586 0.51013 0.54723 0.55244 0.57730 0.57841 0.59859 0.60544 0.61955 0.63849 0.64807 0.65399 0.66767 0.68737 0.69026 0.69983 0.71165 0.72286 0.72927 0.74092 0.75758 0.77972 0.78833 0.80797 0.83355 0.84359 0.85232 0.86334 0.89044 0.91487 0.92567 0.93825 0.95600 0.96765 1.00476 1.01078 1.04095 1.05204 1.08055 1.09223 1.11057 1.14395 1.17798 1.20980 1.22608 1.27688 1.59949 1.63649 1.65633 1.75757 5.81054 5.81608 5.84581 5.84643 5.85357 5.86601 5.87615 5.87739 5.88809 5.89698 5.92387 5.97949 8.66579 8.81540 8.89375 8.94019 22.18158 22.44957 22.48737 22.50484 22.52029 22.54111 22.63354 22.64196 22.76546 41.43283 41.47480 41.49885 41.54646 217.55383 217.72417 217.81319 217.85690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O O O O C C C C C C C C C H H H H 0.061062 0.051947 0.072089 0.072304 -0.265192 -0.381563 -0.185975 -0.213852 0.380665 0.417659 -0.371174 -0.309074 -0.092204 -0.090742 0.136063 0.078978 -0.498095 0.236731 0.253159 0.256090 0.391123 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl O O O O C C C C C C C C C 0.061062 0.051947 0.072089 0.072304 -0.265192 0.009561 -0.185975 -0.213852 0.380665 0.417659 -0.371174 -0.309074 -0.092204 -0.090742 0.136063 0.078978 0.247885 0.00000 7.15311843e-01 6.57367791e-01 -9.33170228e-01 2.01847601e+02 6.01742514e-01 1.85810312e+02 3.88420887e+00 -4.31976760e+00 7.54526473e+01 -3.9157 -0.0025 -0.0015 -0.0008 1.1489 6.1630 29.8437 44.1500 56.6417 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 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|A|A|A|A|A|A 29.8001 44.1462 56.6406 74.4536 77.9895 89.3131 109.9574 120.2888 160.0378 198.7871 207.5589 210.6017 219.9035 230.8388 256.5654 272.3935 290.9867 301.6916 328.4499 350.8561 391.5604 411.9179 524.7944 544.9863 587.6146 607.5949 624.7284 652.1898 674.6781 706.2153 743.5831 768.0496 807.6594 832.0220 859.1799 932.8079 1027.4771 1081.9837 1115.1653 1151.4038 1158.7182 1219.2482 1289.8883 1338.0241 1339.7474 1385.0315 1420.7351 1452.9284 1462.0569 1525.1557 1552.2754 1640.5822 1646.2474 3009.0820 3115.6724 3157.4376 3513.5111 7.5703 8.6705 17.4803 3.4283 12.5512 1.7804 2.5020 11.6326 8.7656 18.4525 16.9757 8.2690 28.2382 7.7632 10.7784 8.8547 17.6328 5.7330 23.6807 23.7499 11.6133 7.5915 3.1206 6.3989 3.2313 6.9906 3.1643 10.5406 8.1354 8.8053 7.5754 11.2896 11.8249 10.0210 10.7921 10.0603 5.7060 3.9597 1.2817 1.4537 4.5615 9.1323 3.1202 10.8414 10.6750 7.5553 1.2104 1.0499 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