Gaussian 09 GINC-KIMIK2022 CBGUSER 000290169 EM64L-G09RevD.01 12-Apr-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 331.5040095999998 0 1 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,2,3,1,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClFFFCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s4s5s6s7;s8;s9;s8;s9;s11;s12;s13;s14;s2s15s17;s3s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12806.inp" -scrdir="/scratch/" chk=000290169.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 000290169 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 35 35 35 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 7 19 20 10 10 10 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 25 20 26 19 27 20 28 1.8036 1.7228 1.7223 1.3398 1.3409 1.3391 1.5146 1.5143 1.5537 1.4068 1.403 1.4106 1.4002 1.3952 1.0927 1.3932 1.0935 1.3982 1.0931 1.4005 1.0897 1.3976 1.0907 1.399 1.0909 1.3958 1.0909 1.394 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 8 8 9 7 7 11 7 7 12 4 4 4 5 5 6 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 2 2 15 3 3 16 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 10 9 10 10 11 13 13 12 14 14 5 6 7 6 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 20 26 26 19 27 27 20 28 28 15 17 17 16 18 18 110.5575 106.0582 102.0822 112.0635 109.3364 116.1761 118.7847 121.5402 119.6601 116.6269 123.9194 119.4522 104.1323 105.0608 115.8913 103.9185 112.716 113.9085 120.5346 120.3093 119.156 120.7112 120.0276 119.2611 120.2732 121.396 118.3299 120.3057 122.2285 117.4658 118.7412 120.6238 120.635 118.7168 120.7042 120.5787 118.991 120.3875 120.6212 119.1375 120.2086 120.6535 119.0578 119.1473 121.7948 119.0717 119.2527 121.6754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1 1 9 9 10 10 1 1 8 8 10 10 1 1 1 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 28 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 11 13 11 13 11 13 12 14 12 14 12 14 4 5 6 4 5 6 4 5 6 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 154.2611 -27.1525 36.1764 -145.2372 -94.1149 84.4715 -55.2749 125.1658 65.452 -114.1073 -167.8685 12.5721 177.3416 57.5116 -60.5768 60.2327 -59.5973 -177.6857 -67.797 172.373 54.2846 179.3048 -0.6561 0.6913 -179.2696 -179.3905 0.257 -0.8163 178.8312 -179.9139 0.0149 -0.3338 179.595 179.8799 -0.091 0.3323 -179.6386 -0.1234 179.9666 179.838 -0.0719 0.0874 -179.7482 -179.8419 0.3224 0.3726 -179.8287 -179.2856 0.5131 -0.087 179.71 179.8852 -0.3177 179.7646 -0.3309 -0.3254 179.5791 -179.9718 0.1652 -0.1359 -179.999 -179.8885 0.2071 0.3133 -179.5911 179.9712 -0.166 0.1751 -179.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 11026 NPrTT= 55056 LenC2= 9357 LenP2D= 29676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.64D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00677 0.01154 0.01466 0.01643 0.02003 0.02038 0.02066 0.02070 0.02084 0.02106 0.02108 0.02120 0.02125 0.02129 0.02133 0.02135 0.02137 0.02141 0.02145 0.02155 0.04660 0.07908 0.08446 0.09699 0.10062 0.14745 0.15925 0.15996 0.16000 0.16002 0.16004 0.16027 0.16108 0.16179 0.19197 0.21743 0.21962 0.22073 0.22961 0.23363 0.23775 0.24189 0.24860 0.24999 0.25005 0.25225 0.26939 0.28986 0.29617 0.30707 0.31578 0.33306 0.34303 0.34416 0.34488 0.34590 0.34682 0.34708 0.34729 0.34739 0.34839 0.39008 0.41440 0.41678 0.41816 0.42981 0.44347 0.45425 0.45726 0.46077 0.46195 0.46390 0.47472 0.47701 0.49820 0.56349 0.57584 RFO step: Lambda=-2.81966782D-07. 1 2 3 0.00208866 0.00000175 0.00000000 0.00000104 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.68493 3.43709 3.43550 2.68728 2.65079 2.66316 2.90095 2.87947 2.94172 2.68325 2.67682 2.68718 2.67900 2.66585 2.06734 2.65808 2.06852 2.66488 2.06539 2.66979 2.06314 2.65979 2.06636 2.66488 2.06627 2.66118 2.06640 2.65653 2.06639 1.90895 1.85656 1.79656 1.99063 1.89925 1.99969 2.07110 2.13275 2.07684 2.04461 2.16612 2.07232 1.85833 1.85423 1.92523 1.86052 1.96203 1.99515 2.10867 2.09811 2.07637 2.11559 2.08696 2.08054 2.10772 2.09122 2.08416 2.10520 2.11828 2.05970 2.07396 2.10456 2.10467 2.07157 2.10762 2.10399 2.07640 2.10417 2.10262 2.08039 2.10051 2.10228 2.08033 2.08018 2.12268 2.07952 2.08240 2.12126 2.70944 -0.50891 0.63319 -2.58516 -1.62337 1.44147 -1.21459 1.90882 0.89116 -2.26862 3.09619 -0.06359 -3.09583 1.11619 -1.00789 1.16332 -0.90784 -3.03192 -1.08821 3.12381 0.99974 3.07659 -0.05680 0.00926 -3.12414 -3.08092 0.07465 -0.01633 3.13924 3.12419 -0.00251 -0.00024 -3.12693 -3.13037 0.01452 -0.00723 3.13766 0.00188 -3.13774 3.13538 -0.00425 0.00514 -3.13209 3.13189 -0.00533 0.01207 -3.13083 3.13974 -0.00316 0.00961 -3.13529 -3.13518 0.00311 3.13327 -0.00632 -0.01029 3.13330 3.14033 -0.00272 -0.00562 3.13452 -3.14017 -0.00058 0.00273 -3.14086 3.13555 -0.00458 -0.00273 3.14032 -0.00012 0.00005 0.00004 0.00008 0.00019 0.00015 0.00002 0.00004 -0.00006 0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00010 -0.00007 0.00000 0.00011 -0.00012 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00003 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 -0.00007 0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00018 -0.00009 0.00005 0.00008 0.00010 0.00001 0.00011 -0.00011 0.00002 0.00000 -0.00003 0.00002 0.00004 -0.00006 -0.00011 0.00009 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00041 0.00055 0.00060 0.00074 0.00044 0.00058 0.00081 0.00037 0.00057 0.00014 0.00080 0.00036 0.00053 0.00052 0.00037 0.00066 0.00065 0.00050 0.00046 0.00045 0.00030 -0.00003 0.00009 -0.00017 -0.00004 -0.00002 0.00002 0.00013 0.00016 -0.00029 -0.00022 0.00013 0.00019 0.00029 0.00024 -0.00016 -0.00021 0.00010 0.00009 -0.00002 -0.00003 -0.00003 -0.00003 -0.00009 -0.00009 -0.00003 -0.00002 -0.00007 -0.00006 0.00009 0.00002 0.00014 0.00008 -0.00006 0.00000 -0.00004 0.00001 0.00003 -0.00005 0.00003 -0.00005 0.00002 -0.00004 0.00001 -0.00004 -0.00006 0.00002 0.00000 0.00008 -0.00028 0.00008 0.00005 0.00024 0.00040 0.00035 0.00020 0.00010 -0.00004 0.00013 -0.00010 0.00001 0.00008 -0.00007 -0.00003 0.00004 -0.00003 0.00007 0.00000 -0.00006 -0.00002 0.00006 0.00002 -0.00004 0.00001 -0.00008 0.00001 0.00002 0.00002 0.00009 0.00018 -0.00015 0.00028 -0.00045 0.00004 -0.00004 0.00006 -0.00005 0.00014 -0.00004 -0.00011 0.00003 0.00011 0.00020 -0.00014 -0.00025 0.00005 -0.00003 0.00007 -0.00003 0.00005 0.00004 -0.00009 0.00005 -0.00004 -0.00001 0.00003 -0.00005 0.00002 0.00009 0.00001 -0.00010 0.00004 -0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00007 -0.00001 -0.00006 -0.00001 0.00010 -0.00008 0.00007 0.00002 -0.00009 0.00259 0.00198 0.00212 0.00151 0.00222 0.00162 -0.00158 -0.00203 -0.00118 -0.00163 -0.00153 -0.00198 -0.00006 -0.00007 0.00027 0.00010 0.00009 0.00043 0.00008 0.00006 0.00041 -0.00018 -0.00027 0.00039 0.00031 0.00018 0.00020 -0.00042 -0.00040 -0.00017 -0.00019 0.00026 0.00024 0.00013 0.00008 -0.00033 -0.00037 -0.00015 -0.00008 -0.00007 0.00001 0.00000 0.00001 0.00002 0.00003 0.00020 0.00017 0.00019 0.00015 0.00015 0.00016 0.00019 0.00021 0.00007 -0.00007 0.00000 -0.00015 -0.00015 -0.00018 -0.00016 -0.00020 -0.00010 0.00004 -0.00006 0.00008 0.00008 0.00011 0.00006 0.00010 -0.00016 0.00008 0.00006 0.00023 0.00036 0.00032 0.00015 0.00003 0.00002 0.00014 -0.00010 0.00001 0.00007 -0.00006 -0.00003 0.00003 -0.00002 0.00005 0.00001 -0.00005 -0.00001 0.00007 0.00002 -0.00002 0.00001 -0.00005 0.00001 0.00005 0.00002 -0.00009 0.00008 -0.00010 0.00036 -0.00034 0.00004 0.00006 -0.00006 -0.00004 0.00014 -0.00006 -0.00008 0.00007 0.00005 0.00009 -0.00006 -0.00020 0.00005 -0.00004 0.00008 -0.00004 0.00004 0.00004 -0.00008 0.00004 -0.00006 0.00001 0.00002 -0.00005 0.00003 0.00009 0.00000 -0.00008 0.00004 -0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00007 -0.00002 -0.00005 0.00000 0.00009 -0.00009 0.00007 0.00003 -0.00009 0.00299 0.00253 0.00271 0.00226 0.00266 0.00220 -0.00077 -0.00166 -0.00061 -0.00149 -0.00073 -0.00162 0.00047 0.00045 0.00064 0.00076 0.00074 0.00094 0.00053 0.00051 0.00071 -0.00022 -0.00018 0.00023 0.00027 0.00016 0.00022 -0.00029 -0.00024 -0.00046 -0.00041 0.00038 0.00043 0.00042 0.00032 -0.00048 -0.00058 -0.00005 0.00001 -0.00008 -0.00002 -0.00003 -0.00002 -0.00008 -0.00006 0.00018 0.00015 0.00012 0.00009 0.00024 0.00019 0.00033 0.00028 0.00002 -0.00007 -0.00005 -0.00013 -0.00012 -0.00023 -0.00013 -0.00024 -0.00008 0.00001 -0.00005 0.00004 0.00002 0.00013 0.00007 0.00018 3.68478 3.43717 3.43556 2.68751 2.65115 2.66348 2.90111 2.87950 2.94174 2.68339 2.67672 2.68720 2.67908 2.66579 2.06731 2.65812 2.06850 2.66493 2.06541 2.66974 2.06313 2.65986 2.06638 2.66486 2.06628 2.66113 2.06641 2.65658 2.06641 1.90886 1.85665 1.79647 1.99100 1.89890 1.99973 2.07117 2.13269 2.07680 2.04474 2.16605 2.07223 1.85840 1.85428 1.92532 1.86046 1.96183 1.99521 2.10863 2.09819 2.07633 2.11563 2.08700 2.08046 2.10777 2.09116 2.08417 2.10522 2.11823 2.05973 2.07404 2.10455 2.10459 2.07161 2.10760 2.10397 2.07643 2.10411 2.10265 2.08046 2.10049 2.10223 2.08032 2.08027 2.12259 2.07959 2.08243 2.12117 2.71243 -0.50638 0.63590 -2.58291 -1.62071 1.44367 -1.21536 1.90716 0.89055 -2.27011 3.09545 -0.06521 -3.09536 1.11664 -1.00724 1.16408 -0.90710 -3.03098 -1.08767 3.12433 1.00044 3.07637 -0.05698 0.00948 -3.12387 -3.08076 0.07487 -0.01662 3.13900 3.12373 -0.00292 0.00014 -3.12650 -3.12995 0.01484 -0.00771 3.13708 0.00183 -3.13773 3.13529 -0.00427 0.00511 -3.13210 3.13181 -0.00540 0.01225 -3.13069 3.13986 -0.00307 0.00984 -3.13511 -3.13485 0.00339 3.13329 -0.00640 -0.01034 3.13316 3.14021 -0.00295 -0.00575 3.13427 -3.14025 -0.00057 0.00268 -3.14082 3.13557 -0.00445 -0.00266 3.14050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000033 0.006918 0.002089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.708705e-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 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 7 19 20 10 10 10 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 25 20 26 19 27 20 28 1.95 1.8188 1.818 1.422 1.4027 1.4093 1.5351 1.5237 1.5567 1.4199 1.4165 1.422 1.4177 1.4107 1.094 1.4066 1.0946 1.4102 1.093 1.4128 1.0918 1.4075 1.0935 1.4102 1.0934 1.4082 1.0935 1.4058 1.0935 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 8 8 9 7 7 11 7 7 12 4 4 4 5 5 6 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 2 2 15 3 3 16 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 10 9 10 10 11 13 13 12 14 14 5 6 7 6 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 20 26 26 19 27 27 20 28 28 15 17 17 16 18 18 109.3745 106.3732 102.9354 114.055 108.8188 114.5739 118.6654 122.1974 118.9939 117.1474 124.1094 118.7352 106.4747 106.2395 110.3074 106.5997 112.4158 114.3138 120.818 120.2129 118.9674 121.2143 119.574 119.2063 120.7637 119.818 119.4135 120.6192 121.3682 118.0123 118.8289 120.5822 120.5888 118.6921 120.7578 120.5497 118.9688 120.56 120.4711 119.1975 120.3503 120.4519 119.1939 119.1854 121.6206 119.1478 119.3129 121.5393 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 1 1 9 9 10 10 1 1 8 8 10 10 1 1 1 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 11 13 11 13 11 13 12 14 12 14 12 14 4 5 6 4 5 6 4 5 6 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 155.2394 -29.1586 36.279 -148.119 -93.0121 82.5899 -69.5908 109.3673 51.0595 -129.9824 177.3983 -3.6435 -177.3782 63.9528 -57.7476 66.6534 -52.0156 -173.7161 -62.3497 178.9813 57.2808 176.2757 -3.2546 0.5303 -179.0 -176.5237 4.2773 -0.9356 179.8654 179.0027 -0.1439 -0.0136 -179.1601 -179.3569 0.8322 -0.4142 179.775 0.1078 -179.7793 179.6439 -0.2432 0.2945 -179.4553 179.4441 -0.3057 0.6916 -179.3834 179.8938 -0.1811 0.5505 -179.6391 -179.6325 0.1779 179.5231 -0.3623 -0.5897 179.5248 179.9276 -0.1558 -0.3221 179.5945 -179.9186 -0.0331 0.1563 -179.9582 179.6538 -0.2626 -0.1564 -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 = 0.0|-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|-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 0 0 0 0 0 0 0 331.5040095999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,2,3,1,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClFFFCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s4s5s6s7;s8;s9;s8;s9;s11;s12;s13;s14;s2s15s17;s3s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.893210 0.000000 6.702785 9.874928 0.000000 3.891186 6.601584 7.075039 0.000000 2.880062 6.579796 8.187257 2.114318 0.000000 2.933941 8.016731 6.834608 2.126104 2.110689 0.000000 1.803581 6.019035 6.019996 2.454970 2.412725 2.427644 0.000000 2.732306 4.504826 6.709151 2.959013 2.898943 3.713024 1.514628 0.000000 2.656496 6.721689 4.508148 3.152686 3.770168 3.007504 1.514302 2.512036 0.000000 2.615346 6.688114 6.907147 1.339752 1.340940 1.339053 1.553714 2.503307 2.604405 0.000000 4.013194 3.986156 6.414098 3.286358 3.945948 4.552105 2.514993 1.406796 2.884192 3.354703 0.000000 3.017019 6.799408 3.984703 4.509969 4.881495 4.265879 2.489533 3.076291 1.410644 3.872001 3.353710 0.000000 2.998876 3.990373 7.938722 3.890754 3.114126 4.495679 2.546724 1.403025 3.754226 3.297817 2.429199 4.105731 0.000000 3.805694 7.618618 3.992861 3.119043 4.333773 3.055412 2.572953 3.585910 1.400205 3.003060 3.637336 2.427526 4.923180 0.000000 5.117472 2.694482 7.416187 4.384482 4.903553 5.831815 3.806641 2.433133 4.242389 4.562949 1.395219 4.503242 2.810034 4.984797 0.000000 4.295928 7.748412 2.695396 5.517099 6.150929 5.247123 3.788749 4.368218 2.436834 5.032465 4.365004 1.393159 5.442653 2.810714 5.419353 0.000000 4.363898 2.694188 8.773899 4.857577 4.261113 5.789457 3.827927 2.429275 4.878627 4.522420 2.804148 5.089864 1.398210 5.992927 2.440707 6.322845 0.000000 4.886948 8.482313 2.693748 4.449899 5.727841 4.318446 3.846231 4.744982 2.429185 4.398806 4.588917 2.800588 6.089091 1.400472 5.829194 2.438953 7.076727 0.000000 5.235982 1.722808 8.524703 5.044433 5.013901 6.336718 4.296270 2.782029 5.052612 5.021328 2.403164 5.234235 2.407267 5.997485 1.397596 6.293500 1.395773 6.946749 0.000000 5.065709 8.526678 1.722344 5.471302 6.485193 5.246983 4.297954 5.042181 2.785805 5.222877 4.878114 2.402271 6.286897 2.409513 6.004511 1.398968 7.201027 1.394014 7.060386 0.000000 4.390556 4.845184 5.612215 3.174196 4.340539 4.475563 2.714922 2.173642 2.565866 3.457032 1.092726 3.137798 3.422355 2.946810 2.150865 3.900977 3.896851 3.748308 3.392502 4.144322 0.000000 2.759947 6.358381 4.846020 4.983193 4.961684 4.724129 2.667759 2.938354 2.174755 4.192619 3.416208 1.093521 3.637616 3.419739 4.378928 2.150808 4.552995 3.894099 4.847838 3.393441 3.529161 0.000000 2.591871 4.838996 8.417092 4.232299 2.904079 4.391028 2.787829 2.182016 4.129456 3.374512 3.430354 4.475365 1.093084 5.340547 3.902829 5.856098 2.144850 6.547788 3.389886 6.744758 4.341184 3.922890 0.000000 4.184454 7.872418 4.828369 2.475904 3.999016 2.592198 2.846134 3.870958 2.185304 2.679745 3.929287 3.432005 5.178013 1.089734 5.254819 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97465 1.01029 1.08711 0.92569 1.80363 1.80091 1.78383 0.22689 0.22708 0.22922 0.93888 0.90431 0.67973 0.93041 0.88460 0.53257 0.74381 1.22405 0.97435 1.00995 1.08811 0.92458 1.79005 1.79642 1.80249 0.22782 0.22760 0.22718 0.76778 0.84565 0.92204 0.66632 0.81448 0.94177 0.74381 1.22405 0.97436 1.00994 1.08818 0.92426 1.78933 1.79658 1.80306 0.22797 0.22757 0.22707 0.75770 0.84789 0.92998 0.65616 0.81631 0.94921 1.13095 0.86127 1.02849 0.89518 1.41036 1.41961 1.11825 0.48894 0.48943 0.28387 1.13095 0.86127 1.02874 0.89431 1.23211 1.31178 1.40503 0.35682 0.41834 0.47211 1.13095 0.86126 1.02905 0.89442 1.25217 1.28162 1.41513 0.36932 0.39722 0.48466 1.17437 0.81360 0.70105 0.93845 0.94777 0.87773 0.75215 0.19310 0.17579 0.14645 1.17431 0.81388 0.74814 0.36221 0.87903 0.85795 0.87965 -0.16806 -0.05251 -0.04070 1.17431 0.81384 0.74739 0.37541 0.85925 0.86247 0.89342 -0.12644 -0.08420 -0.05199 1.17464 0.81376 0.81972 0.19417 0.72540 0.87675 0.76937 0.07357 0.09503 0.07344 1.17436 0.81395 0.75542 0.54236 0.93166 0.83989 0.85387 0.14870 0.10882 0.17919 1.17436 0.81397 0.75394 0.53181 0.89835 0.84724 0.87970 0.12911 0.06942 0.19840 1.17437 0.81397 0.75420 0.54315 0.89437 0.86449 0.86449 0.02649 0.19724 0.22060 1.17434 0.81398 0.75081 0.57222 0.87766 0.87549 0.88097 0.07961 0.19463 0.19818 1.17434 0.81405 0.75206 0.51771 0.89133 0.87584 0.86713 -0.03978 0.19450 0.16455 1.17434 0.81404 0.75137 0.53018 0.88033 0.88123 0.87258 0.02099 0.19123 0.10759 1.17435 0.81404 0.75234 0.51878 0.93199 0.84701 0.85337 0.15939 0.05047 0.10199 1.17434 0.81404 0.75117 0.52152 0.90062 0.85083 0.88138 0.14297 0.04331 0.13331 1.17439 0.81395 0.75625 0.62093 0.84139 0.85234 0.90074 -0.00741 0.09584 0.11712 1.17438 0.81395 0.75513 0.62304 0.81804 0.85891 0.91955 0.01535 0.09020 0.10070 0.51488 0.22098 0.51338 0.21855 0.51142 0.21861 0.51629 0.22108 0.51275 0.22662 0.51277 0.22682 0.51276 0.22738 0.51260 0.22690 -0.0653 -1.7866 0.1560 1.7946 -139.2431 -142.2495 -129.0564 0.6750 6.1669 -0.5181 -2.3934 -5.3998 7.7933 0.6750 6.1669 -0.5181 15.9706 59.1490 -29.8227 -2.4928 55.1874 -3.3682 -3.1720 17.4628 -8.4841 15.8911 -6784.4731 -2621.6561 -880.6873 -15.5269 177.7774 -15.8062 -108.6635 55.3817 -100.5176 -1600.4075 -1198.2738 -550.8432 -51.1039 -13.3431 -2.9919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.5040095999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,2,3,1,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClFFFCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s4s5s6s7;s8;s9;s8;s9;s11;s12;s13;s14;s2s15s17;s3s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.121168 0.000000 6.922048 10.283672 0.000000 4.079005 6.679799 6.990226 0.000000 3.085512 6.511243 8.367815 2.263024 0.000000 3.046127 8.181742 6.967704 2.264771 2.254610 0.000000 1.949983 6.168572 6.159988 2.445824 2.460957 2.493175 0.000000 2.853967 4.635675 6.900496 2.972074 2.857460 3.794572 1.535119 0.000000 2.792741 6.934473 4.638646 3.030991 3.823902 3.053207 1.523747 2.566188 0.000000 2.754041 6.780028 7.012428 1.422045 1.402738 1.409286 1.556692 2.514281 2.591905 0.000000 4.158854 4.101578 6.630620 3.223290 3.872810 4.653165 2.542432 1.419914 2.956992 3.362435 0.000000 3.295605 6.855635 4.097374 4.334854 4.972800 4.407089 2.514198 3.027711 1.421997 3.890555 3.210343 0.000000 3.097461 4.102602 8.170093 3.957075 3.040647 4.555758 2.584650 1.416511 3.831349 3.308757 2.443871 4.145336 0.000000 3.816075 8.031340 4.105387 3.047149 4.372175 2.961968 2.598908 3.758626 1.417667 2.977094 3.936825 2.443401 5.073538 0.000000 5.270974 2.790441 7.688880 4.329472 4.787008 5.927044 3.850678 2.461435 4.343256 4.567281 1.410707 4.395435 2.829400 5.319784 0.000000 4.530627 7.871388 2.791259 5.328880 6.251264 5.374535 3.827292 4.372575 2.464496 5.056173 4.301445 1.406598 5.519672 2.832798 5.388043 0.000000 4.473433 2.790929 9.053631 4.906278 4.141860 5.851873 3.877503 2.457364 4.980976 4.529310 2.826311 5.117701 1.410193 6.211842 2.458165 6.403494 0.000000 4.928626 8.917072 2.789931 4.338534 5.784784 4.266365 3.884309 4.909171 2.458864 4.389502 4.866767 2.821073 6.251666 1.412793 6.165348 2.457397 7.312356 0.000000 5.376087 1.818829 8.823299 5.041737 4.880022 6.416999 4.349917 2.816870 5.165836 5.026688 2.426110 5.201620 2.428052 6.293557 1.407499 6.329229 1.408237 7.256099 0.000000 5.202710 8.832312 1.817989 5.308908 6.571303 5.296427 4.342323 5.138476 2.820657 5.235276 5.002618 2.423181 6.419536 2.431027 6.180908 1.410195 7.377744 1.405777 7.256673 0.000000 4.542928 4.954171 5.801397 3.064051 4.299109 4.596991 2.737191 2.185481 2.623663 3.474271 1.093990 2.920713 3.439610 3.304471 2.163743 3.765387 3.920231 4.065336 3.414267 4.246027 0.000000 3.149482 6.227957 4.954383 4.808579 5.066100 4.918630 2.688015 2.775225 2.180987 4.225050 3.076743 1.094614 3.607860 3.436255 4.054803 2.163166 4.467524 3.915645 4.636866 3.414613 3.127131 0.000000 2.622391 4.958186 8.604856 4.335267 2.877478 4.420148 2.801235 2.177321 4.169519 3.382594 3.436600 4.546726 1.092959 5.393474 3.922349 5.944941 2.167275 6.621314 3.417904 6.834329 4.347588 3.999497 0.000000 4.094781 8.381181 4.943195 2.520345 3.996916 2.329511 2.859534 4.091831 2.193870 2.624903 4.342114 3.446038 5.343666 1.091766 5.709516 3.924161 6.508323 2.153319 6.641519 3.408746 3.755452 4.357361 5.597925 0.000000 6.256413 2.923505 7.784340 4.922118 5.698634 6.707851 4.721859 3.453868 4.982624 5.384241 2.180690 4.950720 3.922837 5.800094 1.093471 5.732803 3.447286 6.478717 2.177867 6.437101 2.496922 4.703690 5.015780 6.204794 0.000000 5.209157 8.089227 2.923738 6.333665 7.150377 6.399079 4.692830 5.040443 3.457151 6.028223 4.902764 2.178804 6.055248 3.926178 5.806763 1.093421 6.807578 3.446092 6.682279 2.179841 4.449701 2.499962 6.489936 5.017450 6.081343 0.000000 5.040519 2.921866 10.048806 5.804594 4.725719 6.593650 4.762031 3.449661 5.945394 5.330745 3.919780 6.053512 2.180007 7.200693 3.446393 7.349474 1.093491 8.325862 2.177298 8.373795 5.013678 5.321668 2.502954 7.469430 4.346746 7.698521 0.000000 5.815679 9.819064 2.921562 4.812811 6.418598 4.697757 4.775039 5.847940 3.450106 5.020165 5.759120 3.914540 7.203625 2.180113 7.039081 3.446179 8.268059 1.093485 8.177636 2.174871 4.890274 5.009107 7.560007 2.478158 7.281776 4.346156 9.290277 0.000000 0.3394570 0.1533680 0.1226908 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= 226 227 227 227 227 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11026 NPrTT= 55056 LenC2= 9281 LenP2D= 29388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.32D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2216.39266696589 -2216.45370579894 -0.061038833055 -2216.71504690097 -0.261341102023 -2216.71394794716 0.001098953806 -2216.72807858662 -0.014130639458 -2216.72895273473 -0.000874148107 -2216.72903406919 -0.000081334464 -2216.72904166343 -0.000007594243 -2216.72926275775 -0.000221094321 -2216.72926336620 -0.000000608446 -2216.72926315502 0.000000211176 -2216.72926367755 -0.000000522529 -2216.72926369349 -0.000000015937 -2216.72926369458 -0.000000001090 -2216.72926369473 -0.000000000153 -2216.72926369476 -0.000000000023 -2216.72926369477 -0.000000000010 -2216.72926369 17 2.210442092605e+03 -9.156444951441e+03 2.771464578246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390586. IVT= 194286 IEndB= 194286 NGot= 939524096 MDV= 521132151 LenX= 521132151 LenY= 521074110 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56764573e-02 -7.02917734e-01 6.13814979e-02 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 17 17 17 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000260038 0.015674196 0.046385657 0.036942156 -0.026004755 -0.007279008 -0.037931850 -0.025682689 -0.003810108 0.003326953 -0.027075726 -0.066664550 0.059757048 0.024109699 0.026180323 -0.062638404 0.032823974 0.013219643 0.000787201 -0.004577888 -0.023432915 -0.000783895 0.000609181 0.000673752 0.001759673 0.002827727 -0.002968963 -0.003757057 -0.025292381 0.017738264 -0.007580192 -0.000587295 -0.004811362 0.005350910 -0.002841150 0.003656339 0.005180967 0.006023645 0.005403997 -0.000293890 0.006240972 -0.006982154 -0.001725506 -0.003390927 -0.005404112 0.002399946 -0.003647415 0.005555257 0.003257925 0.003853082 0.004856419 -0.002715598 0.002889395 -0.005648407 -0.018410180 0.012111562 0.002872949 0.018250622 0.012882533 0.001230855 -0.001047127 -0.000146977 0.000110715 0.000243475 0.000436491 0.000328799 -0.002525438 -0.000148996 -0.000214580 0.002305896 0.002696766 -0.000352779 0.000528166 -0.001613137 -0.001331902 -0.000751015 -0.001587413 0.001047326 0.001899784 -0.000310810 0.000694248 -0.001570532 -0.000271664 -0.001053704 0.066664550 0.017216965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2216.76226334623 -2216.76229834624 -0.000035000009 -2216.76229821240 0.000000133837 -2216.76229855403 -0.000000341626 -2216.76229858351 -0.000000029477 -2216.76229858718 -0.000000003669 -2216.76229858721 -0.000000000035 -2216.76229858726 -0.000000000045 -2216.76229858722 0.000000000040 -2216.76229859 9 2.208914731604e+03 -9.070672678861e+03 2.729572247130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390586. IVT= 194286 IEndB= 194286 NGot= 939524096 MDV= 521132151 LenX= 521132151 LenY= 521074110 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.720383 -100.718363 -100.713422 -24.323747 -24.323471 -24.323328 -10.175679 -10.035164 -9.990704 -9.988791 -9.960524 -9.957912 -9.943684 -9.943143 -9.942873 -9.942777 -9.942286 -9.941068 -9.940433 -9.939723 -9.199379 -9.197366 -9.192022 -7.025171 -7.023159 -7.018192 -7.011494 -7.010936 -7.009467 -7.008939 -7.004086 -7.003854 -1.212099 -1.134706 -1.132131 -0.847403 -0.830943 -0.819080 -0.782203 -0.773193 -0.727463 -0.715540 -0.710910 -0.693199 -0.680735 -0.615520 -0.592256 -0.586364 -0.570478 -0.556077 -0.538640 -0.537447 -0.515505 -0.495174 -0.463375 -0.454277 -0.445621 -0.439378 -0.427715 -0.417983 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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 Cl Cl Cl F F F C C C C C C C C C C C C C C H H H H H H H H 0.092369 0.005535 0.006587 -0.126347 -0.111457 -0.115800 -0.720467 0.546091 0.536554 0.384143 -0.348226 -0.296301 -0.353374 -0.417886 -0.211732 -0.223883 -0.203722 -0.213498 -0.165546 -0.169250 0.264142 0.268075 0.269974 0.262633 0.260628 0.260409 0.259854 0.260496 0.00000 -24.32333 -10.17568 -10.03516 -9.99070 -9.98879 -9.96052 -9.95791 -9.94368 -9.94314 -9.94287 -9.94278 -9.94229 -9.94107 -9.94043 -9.93972 -9.19938 -9.19737 -9.19202 -7.02517 -7.02316 -7.01819 -7.01149 -7.01094 -7.00947 -7.00894 -7.00409 -7.00385 -1.21210 -1.13471 -1.13213 -0.84740 -0.83094 -0.81908 -0.78220 -0.77319 -0.72746 -0.71554 -0.71091 -0.69320 -0.68074 -0.61552 -0.59226 -0.58636 -0.57048 -0.55608 -0.53864 -0.53745 -0.51551 -0.49517 -0.46338 -0.45428 -0.44562 -0.43938 -0.42771 -0.41798 -0.41526 -0.41145 -0.40779 -0.40377 -0.39863 -0.38173 -0.37587 -0.37396 -0.37096 -0.36565 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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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22398 0.97491 1.01081 1.08930 0.92507 1.80310 1.79982 1.78374 0.22739 0.22768 0.22975 0.92664 0.88430 0.67125 0.96190 0.90472 0.60190 0.74384 1.22401 0.97467 1.01028 1.08972 0.92748 1.78843 1.79654 1.80248 0.22839 0.22794 0.22751 0.74152 0.84265 0.91798 0.68461 0.84758 0.96153 0.74384 1.22401 0.97468 1.01025 1.09003 0.92717 1.78798 1.79673 1.80272 0.22846 0.22783 0.22751 0.73536 0.84614 0.92079 0.67743 0.84597 0.96729 1.13103 0.86122 1.03139 0.91258 1.40820 1.39467 1.10387 0.49855 0.48814 0.32529 1.13103 0.86121 1.03264 0.90950 1.17400 1.33208 1.40508 0.35806 0.44233 0.48495 1.13103 0.86121 1.03181 0.91314 1.23647 1.26191 1.41109 0.39788 0.40706 0.49174 1.17455 0.81362 0.71052 0.91480 0.93467 0.85360 0.70954 0.14929 0.11923 0.18472 1.17435 0.81395 0.74726 0.40205 0.87136 0.85592 0.86983 -0.15998 -0.05459 -0.02355 1.17434 0.81390 0.74733 0.40070 0.86441 0.87189 0.86255 -0.13073 -0.10357 0.01287 1.17490 0.81370 0.81367 0.29559 0.69399 0.82257 0.75417 0.07026 0.09148 0.06332 1.17439 0.81397 0.75557 0.55466 0.92917 0.83781 0.84229 0.14457 0.11040 0.17682 1.17439 0.81398 0.75512 0.54340 0.90992 0.86346 0.83760 0.12321 0.07757 0.20603 1.17440 0.81399 0.75600 0.55189 0.88799 0.86687 0.85350 0.02673 0.19679 0.21913 1.17438 0.81399 0.75315 0.58302 0.87652 0.89998 0.83737 0.05509 0.18976 0.19436 1.17437 0.81408 0.75292 0.53120 0.88534 0.87732 0.85782 -0.05059 0.19903 0.16960 1.17437 0.81407 0.75225 0.54007 0.87864 0.90293 0.83945 -0.01673 0.19349 0.14266 1.17438 0.81407 0.75332 0.53283 0.93134 0.84311 0.84437 0.15194 0.04536 0.11508 1.17437 0.81406 0.75235 0.53547 0.91151 0.86160 0.84663 0.14792 0.00490 0.16687 1.17452 0.81396 0.75253 0.65936 0.80622 0.83921 0.88251 -0.00995 0.08954 0.11243 1.17452 0.81396 0.75209 0.66178 0.79143 0.85913 0.87793 0.00515 0.05582 0.13246 0.51318 0.21719 0.51280 0.21513 0.51032 0.21667 0.51367 0.22271 0.51055 0.22720 0.51066 0.22634 0.51049 0.22833 0.51040 0.22768 Mulliken charges: 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 Cl Cl Cl F F F C C C C C C C C C C C C C C H H H H H H H H 0.009884 -0.037160 -0.034215 -0.154952 -0.130850 -0.143348 -0.564532 0.503410 0.486323 0.406349 -0.339656 -0.304670 -0.347285 -0.377621 -0.211091 -0.221202 -0.205790 -0.215678 -0.120331 -0.124258 0.269624 0.272072 0.273015 0.263617 0.262248 0.262994 0.261183 0.261920 0.00000 -8.51678615e-02 -6.47222355e-01 5.15318731e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2165 -1.6451 0.1310 1.6644 -141.2078 -140.8281 -132.7323 0.1470 6.5697 -0.6588 -2.9517 -2.5720 5.5238 0.1470 6.5697 -0.6588 7.9248 55.9575 -31.2881 -5.0218 68.4557 -4.6190 1.6598 17.7579 -9.1603 18.5289 -7353.4592 -2615.7530 -881.9639 -2.2017 158.0080 14.5228 -93.2451 14.9736 -78.7883 -1694.7296 -1292.0636 -551.2300 -45.3738 -26.7139 0.4411 0 -2216.7622986 3.696E-9 4.886E-5 -2.19454,-1.912245,4.1067849,0.1092843,4.8844223,-0.4898289 C01 [X(C14H8Cl3F3)] -0.0851679 -0.6472224 0.0515319 @ 0.000041458 -0.000039148 -0.000117848 0.000036742 -0.000024167 -0.000008220 -0.000033808 -0.000024635 0.000002190 0.000009604 -0.000017401 -0.000080900 0.000154867 0.000089976 0.000038185 -0.000112087 0.000103650 0.000021698 -0.000033550 0.000100578 0.000091123 0.000045870 0.000014378 0.000016936 0.000011908 -0.000025592 -0.000026156 -0.000047391 -0.000248636 0.000018657 0.000020434 -0.000027013 -0.000036095 -0.000009856 0.000026682 0.000014518 -0.000057603 0.000019370 -0.000018926 -0.000034009 0.000001026 0.000009089 -0.000007406 -0.000001573 -0.000005667 -0.000036639 -0.000018257 0.000002163 0.000031607 -0.000026485 -0.000015336 -0.000001044 -0.000002417 0.000003973 -0.000051673 0.000061938 0.000030714 0.000069845 0.000023743 0.000020273 0.000022286 -0.000002688 0.000000078 -0.000011469 0.000000635 0.000005491 -0.000005277 0.000013874 0.000006337 -0.000005357 -0.000004204 0.000010921 0.000005872 -0.000000932 0.000005273 0.000004022 0.000007225 0.000009685 -0.000006123 0.000009078 -0.000001560 -0.000001223 -0.000009005 0.000003403 331.5040095999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,2,3,1,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClFFFCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s4s5s6s7;s8;s9;s8;s9;s11;s12;s13;s14;s2s15s17;s3s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000290169 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H8Cl3F3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.5040095999998 0 1 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,2,3,1,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClFFFCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s4s5s6s7;s8;s9;s8;s9;s11;s12;s13;s14;s2s15s17;s3s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13409.inp" -scrdir="/scratch/" chk=000290169-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 000290169 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 35 35 35 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000346 0.000073 0.054822 0.021355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.593342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1915.4234262681 240 548 240 85 85 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 28 28 28 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 0 0 0 0 0 0 0 331.5040095999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,2,3,1,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClFFFCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s4s5s6s7;s8;s9;s8;s9;s11;s12;s13;s14;s2s15s17;s3s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.121167 0.000000 6.922049 10.283672 0.000000 4.079005 6.679799 6.990227 0.000000 3.085512 6.511243 8.367815 2.263024 0.000000 3.046127 8.181741 6.967704 2.264770 2.254610 0.000000 1.949983 6.168571 6.159988 2.445824 2.460957 2.493175 0.000000 2.853967 4.635675 6.900496 2.972075 2.857460 3.794571 1.535119 0.000000 2.792741 6.934472 4.638646 3.030991 3.823902 3.053207 1.523747 2.566188 0.000000 2.754040 6.780028 7.012427 1.422045 1.402738 1.409285 1.556692 2.514281 2.591905 0.000000 4.158854 4.101578 6.630620 3.223291 3.872811 4.653165 2.542432 1.419915 2.956992 3.362435 0.000000 3.295605 6.855634 4.097375 4.334854 4.972801 4.407089 2.514198 3.027711 1.421997 3.890555 3.210343 0.000000 3.097460 4.102603 8.170092 3.957075 3.040647 4.555757 2.584650 1.416510 3.831348 3.308757 2.443870 4.145335 0.000000 3.816075 8.031340 4.105388 3.047149 4.372174 2.961967 2.598908 3.758626 1.417667 2.977093 3.936826 2.443401 5.073537 0.000000 5.270973 2.790440 7.688879 4.329472 4.787008 5.927044 3.850678 2.461435 4.343256 4.567282 1.410706 4.395434 2.829400 5.319784 0.000000 4.530628 7.871388 2.791258 5.328881 6.251265 5.374535 3.827293 4.372576 2.464496 5.056173 4.301446 1.406598 5.519672 2.832798 5.388043 0.000000 4.473432 2.790929 9.053631 4.906278 4.141860 5.851873 3.877503 2.457364 4.980976 4.529310 2.826311 5.117701 1.410193 6.211842 2.458165 6.403495 0.000000 4.928626 8.917071 2.789931 4.338534 5.784784 4.266364 3.884309 4.909171 2.458864 4.389501 4.866767 2.821073 6.251665 1.412793 6.165348 2.457397 7.312356 0.000000 5.376088 1.818829 8.823299 5.041737 4.880022 6.416999 4.349917 2.816871 5.165836 5.026689 2.426110 5.201620 2.428053 6.293557 1.407498 6.329230 1.408238 7.256099 0.000000 5.202710 8.832311 1.817989 5.308909 6.571303 5.296427 4.342323 5.138476 2.820657 5.235276 5.002618 2.423182 6.419535 2.431028 6.180908 1.410195 7.377744 1.405777 7.256673 0.000000 4.542928 4.954170 5.801397 3.064052 4.299109 4.596991 2.737192 2.185482 2.623663 3.474272 1.093990 2.920713 3.439609 3.304472 2.163743 3.765388 3.920231 4.065336 3.414268 4.246027 0.000000 3.149482 6.227957 4.954383 4.808579 5.066100 4.918629 2.688014 2.775225 2.180986 4.225050 3.076743 1.094613 3.607860 3.436254 4.054803 2.163166 4.467525 3.915644 4.636867 3.414613 3.127131 0.000000 2.622391 4.958186 8.604856 4.335267 2.877477 4.420148 2.801235 2.177321 4.169519 3.382594 3.436600 4.546726 1.092960 5.393474 3.922349 5.944941 2.167275 6.621313 3.417905 6.834329 4.347589 3.999498 0.000000 4.094781 8.381181 4.943194 2.520345 3.996917 2.329511 2.859534 4.091831 2.193870 2.624903 4.342115 3.446038 5.343665 1.091766 5.709515 3.924161 6.508323 2.153319 6.641520 3.408746 3.755452 4.357360 5.597925 0.000000 6.256413 2.923505 7.784339 4.922119 5.698633 6.707851 4.721859 3.453868 4.982624 5.384241 2.180690 4.950720 3.922837 5.800094 1.093471 5.732804 3.447286 6.478717 2.177866 6.437101 2.496922 4.703690 5.015780 6.204794 0.000000 5.209157 8.089227 2.923739 6.333665 7.150377 6.399079 4.692829 5.040443 3.457150 6.028222 4.902764 2.178804 6.055248 3.926178 5.806762 1.093421 6.807578 3.446093 6.682279 2.179841 4.449701 2.499961 6.489936 5.017450 6.081343 0.000000 5.040518 2.921866 10.048805 5.804593 4.725718 6.593649 4.762030 3.449660 5.945393 5.330745 3.919779 6.053512 2.180007 7.200692 3.446392 7.349474 1.093490 8.325861 2.177298 8.373794 5.013678 5.321668 2.502954 7.469430 4.346745 7.698520 0.000000 5.815679 9.819064 2.921562 4.812812 6.418598 4.697757 4.775038 5.847940 3.450106 5.020165 5.759120 3.914540 7.203625 2.180113 7.039081 3.446180 8.268059 1.093485 8.177636 2.174872 4.890274 5.009106 7.560007 2.478158 7.281776 4.346156 9.290276 0.000000 C14H8Cl3F3 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 0 0 0 0 0 0 0 331.5040095999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,2,3,1,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClFFFCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s4s5s6s7;s8;s9;s8;s9;s11;s12;s13;s14;s2s15s17;s3s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3394570 0.1533680 0.1226908 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= 11026 NPrTT= 55056 LenC2= 9281 LenP2D= 29388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.32D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2216.43742665213 -2216.43501610858 0.002410543544 -2216.73903627488 -0.304020166303 -2216.73884431774 0.000191957142 -2216.76065472860 -0.021810410854 -2216.76177245581 -0.001117727212 -2216.76193270658 -0.000160250776 -2216.76196235234 -0.000029645753 -2216.76196634080 -0.000003988466 -2216.76233385346 -0.000367512662 -2216.76233432476 -0.000000471297 -2216.76233413258 0.000000192185 -2216.76233445825 -0.000000325677 -2216.76233446546 -0.000000007204 -2216.76233446621 -0.000000000752 -2216.76233446622 -0.000000000011 -2216.76233446626 -0.000000000039 -2216.76233447 17 2.208914556253e+03 -9.070672430247e+03 2.729572113259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390974. IVT= 194674 IEndB= 194674 NGot= 939524096 MDV= 521131763 LenX= 521131763 LenY= 521073722 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= 28920 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425204930. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.51D-14 1.15D-09 XBig12= 4.61D+02 1.06D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.51D-14 1.15D-09 XBig12= 7.17D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 1.51D-14 1.15D-09 XBig12= 6.18D-01 1.20D-01. 84 vectors produced by pass 3 Test12= 1.51D-14 1.15D-09 XBig12= 1.16D-03 3.56D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.15D-09 XBig12= 3.66D-07 4.76D-05. 19 vectors produced by pass 5 Test12= 1.51D-14 1.15D-09 XBig12= 4.47D-11 4.97D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.15D-09 XBig12= 1.23D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.549 2.952 167.521 18.765 13.636 128.007 424.762 11.452 326.533 56.698 39.882 263.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2293.600S 2018-04-12T15:38:08.000+02:00 -100.72039 -100.71836 -100.71343 -24.32375 -24.32347 -24.32333 -10.17568 -10.03516 -9.99071 -9.98879 -9.96054 -9.95790 -9.94370 -9.94315 -9.94286 -9.94278 -9.94229 -9.94106 -9.94042 -9.93972 -9.19938 -9.19737 -9.19203 -7.02518 -7.02316 -7.01820 -7.01150 -7.01094 -7.00947 -7.00894 -7.00409 -7.00386 -1.21210 -1.13471 -1.13213 -0.84741 -0.83095 -0.81908 -0.78221 -0.77320 -0.72746 -0.71554 -0.71090 -0.69320 -0.68073 -0.61552 -0.59226 -0.58636 -0.57048 -0.55608 -0.53864 -0.53745 -0.51551 -0.49518 -0.46338 -0.45427 -0.44562 -0.43938 -0.42771 -0.41798 -0.41526 -0.41145 -0.40780 -0.40378 -0.39863 -0.38172 -0.37588 -0.37396 -0.37096 -0.36565 -0.36335 -0.35483 -0.34942 -0.33876 -0.33806 -0.31431 -0.30492 -0.28519 -0.28436 -0.28317 -0.27929 -0.26297 -0.25817 -0.24333 -0.23906 -0.11185 -0.07742 -0.07506 -0.06475 -0.04807 -0.02955 -0.02794 0.01817 0.02690 0.03799 0.06149 0.07138 0.08118 0.08776 0.11571 0.12403 0.12564 0.12922 0.13062 0.14116 0.14794 0.15322 0.16716 0.17854 0.19500 0.20066 0.21724 0.22053 0.22517 0.24142 0.25352 0.25947 0.27804 0.28029 0.28167 0.28784 0.29714 0.30773 0.31179 0.32618 0.32732 0.32990 0.33171 0.33858 0.34858 0.35206 0.35499 0.36585 0.37607 0.38015 0.38293 0.38867 0.39477 0.40683 0.41221 0.41331 0.42549 0.43821 0.44177 0.45131 0.45572 0.47571 0.48867 0.50169 0.51385 0.53223 0.53971 0.56923 0.58545 0.59472 0.60137 0.60509 0.61071 0.61655 0.64960 0.66105 0.67106 0.67750 0.68023 0.70443 0.71079 0.71735 0.73131 0.73889 0.76953 0.77592 0.78599 0.80288 0.81771 0.83954 0.85665 0.86575 0.88689 0.90089 0.92985 0.93475 0.95550 0.96111 0.96796 0.98735 0.99478 1.00145 1.02313 1.02534 1.04092 1.07109 1.07704 1.10032 1.10548 1.14024 1.16356 1.18395 1.19625 1.23612 1.24954 1.29048 1.37081 1.38549 1.45638 1.46888 1.84985 1.90441 2.14447 5.85827 5.86034 5.88951 5.89073 5.89325 5.89558 5.91618 5.92747 5.93077 8.72770 8.79301 8.80218 22.21831 22.32575 22.35294 22.49195 22.52341 22.53919 22.54522 22.58743 22.62112 22.67021 22.67230 22.67960 22.74803 22.75115 52.91808 52.94795 53.03168 217.61296 217.69487 217.70343 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 22 23 24 25 26 27 28 Cl Cl Cl F F F C C C C C C C C C C C C C C H H H H H H H H 0.009984 -0.037128 -0.034188 -0.154959 -0.130844 -0.143342 -0.564613 0.503826 0.486221 0.406333 -0.339981 -0.304718 -0.347306 -0.377709 -0.211086 -0.221145 -0.205772 -0.215605 -0.120428 -0.124341 0.269699 0.272092 0.273023 0.263648 0.262248 0.262989 0.261197 0.261903 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 18 19 20 Cl Cl Cl F F F C C C C C C C C C C C C C C 0.009984 -0.037128 -0.034188 -0.154959 -0.130844 -0.143342 -0.564613 0.503826 0.486221 0.406333 -0.070282 -0.032626 -0.074284 -0.114061 0.051163 0.041844 0.055425 0.046298 -0.120428 -0.124341 0.00000 -8.74984357e-02 -6.40496991e-01 1.04252909e-01 2.53548750e+02 2.95227661e+00 1.67521125e+02 1.87653293e+01 1.36363723e+01 1.28006866e+02 -4.4931 -2.0925 -0.0032 -0.0019 -0.0008 7.7122 25.2537 33.1568 49.9325 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1322 33.1555 49.9295 56.8729 86.7526 111.8633 133.2813 142.3549 171.0285 175.4329 214.6381 225.3421 248.0562 276.8326 300.6914 323.0015 339.9075 343.5430 354.5774 402.2718 408.4494 417.3528 455.1016 480.7523 484.4911 509.3203 521.3305 618.1955 622.8168 630.6686 679.5781 694.9772 713.4822 720.1673 777.6506 823.1286 828.8881 832.5472 844.3953 886.5570 896.0425 953.4999 958.9288 970.3161 973.3951 1000.5702 1001.5960 1007.5986 1053.6945 1077.9103 1079.4641 1120.5473 1125.6121 1139.9773 1192.1440 1195.5294 1207.5294 1235.5151 1297.9745 1312.0273 1362.2349 1371.0635 1394.2543 1403.3353 1473.4753 1481.7047 1578.2297 1582.0669 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