Gaussian 09 GINC-KIMIK2020 CBGUSER 000282622 EM64L-G09RevD.01 30-Mar-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 365.57140319999974 0 1 AuxInfo=1/0/N:23,21,24,18,13,20,14,12,10,16,19,17,15,22,9,6,8,5,11,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClClFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s7;s8;s9;s6;s2s10;s11s15;s3s12;s13s17;s14;s19;s19;s4s20;s21;s22s23;s10;s14;s12;s13;s16;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16370.inp" -scrdir="/scratch/" chk=000282622.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 000282622 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 35 35 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 23 23 24 11 15 17 22 6 7 10 8 14 9 11 9 12 13 15 25 16 17 27 18 28 19 26 16 29 18 30 20 21 22 31 23 32 24 24 33 34 1.718 1.7225 1.7257 1.3339 1.4884 1.4389 1.3833 1.4843 1.3391 1.4704 1.3856 1.439 1.3836 1.3858 1.4086 1.0893 1.4093 1.4075 1.0911 1.4086 1.0893 1.4739 1.0972 1.3894 1.0923 1.3903 1.0907 1.4027 1.4044 1.3968 1.0892 1.3983 1.0892 1.3981 1.3979 1.091 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 5 5 15 1 1 7 8 8 17 9 9 18 6 6 19 2 2 10 11 11 15 3 3 12 13 13 17 14 14 20 19 19 22 19 19 23 4 4 20 21 21 24 22 22 23 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 10 10 8 14 14 9 11 11 9 12 12 8 13 13 15 25 25 7 16 16 17 27 27 18 28 28 19 26 26 10 16 16 15 29 29 12 18 18 17 30 30 20 21 21 22 31 31 23 32 32 20 24 24 24 33 33 23 34 34 109.2528 129.3444 121.4027 105.2522 125.0749 129.6728 108.0658 118.887 133.0471 109.3851 129.9709 120.6438 108.0432 131.3416 120.615 117.5358 121.9733 120.4909 121.6225 117.6844 120.6931 117.3815 122.08 120.5384 118.9041 121.8267 119.2692 125.5926 120.8392 113.5681 118.2995 118.9412 122.7592 118.7221 120.2354 121.0426 118.1555 118.9579 122.8865 119.5687 119.8325 120.5988 119.5643 120.0045 120.4099 117.6574 120.898 121.4441 120.1752 119.8083 120.0163 118.2344 118.4133 123.3523 120.6799 119.7286 119.5914 117.7254 121.3209 120.9537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 7 7 10 10 6 6 10 10 6 6 7 7 5 5 14 14 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 5 5 25 25 1 1 7 7 8 8 27 27 9 9 28 28 6 6 26 26 2 2 10 10 3 3 12 12 14 14 21 21 14 14 20 20 19 19 31 31 19 19 32 32 4 4 20 20 21 21 33 33 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 14 8 14 9 11 9 11 15 25 15 25 9 12 9 12 19 26 19 26 8 13 8 13 1 16 1 16 7 13 7 13 17 27 17 27 18 28 18 28 2 16 2 16 15 29 15 29 3 18 3 18 17 30 17 30 20 21 20 21 11 29 11 29 13 30 13 30 22 31 22 31 23 32 23 32 4 24 4 24 24 33 24 33 23 34 23 34 22 34 22 34 0.2778 -179.6596 -179.8153 0.2473 -0.187 179.8753 179.8974 -0.0404 -179.8771 0.1509 0.02 -179.9521 -0.2678 179.5643 179.6656 -0.5023 179.482 -0.4792 -0.4395 179.5993 0.0162 -179.8461 179.9416 0.0793 -179.9601 0.0303 0.1209 -179.8887 0.1614 -179.9588 -179.6891 0.1908 179.9608 -0.1588 -0.2233 179.6571 179.8128 -0.1526 -0.0351 179.9995 179.9993 0.0105 -0.0282 179.983 179.9895 -0.0283 -0.0012 179.981 -179.8708 0.1136 0.2469 -179.7686 -0.0753 179.9871 179.891 -0.0466 96.3212 -85.3536 -83.7151 94.6101 179.9911 0.0091 -0.0201 179.9978 -179.9785 -0.0414 0.0372 179.9743 178.3357 -1.9158 0.0175 179.7659 -178.3332 1.8276 -0.0224 -179.8616 -179.9986 0.0082 0.2544 -179.7388 0.0016 -179.9419 179.8404 -0.1031 179.9786 -0.0449 -0.0282 179.9482 0.0228 -179.9537 179.9664 -0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 15576 NPrTT= 78346 LenC2= 12826 LenP2D= 39928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.38D-05 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00478 0.01227 0.01481 0.01648 0.01707 0.01726 0.01772 0.01806 0.01962 0.02030 0.02033 0.02051 0.02059 0.02090 0.02095 0.02098 0.02106 0.02107 0.02110 0.02114 0.02115 0.02119 0.02125 0.02137 0.02139 0.02169 0.02187 0.02198 0.02201 0.02273 0.04282 0.13978 0.14975 0.15996 0.15999 0.15999 0.16002 0.16005 0.16017 0.16040 0.16065 0.16795 0.20670 0.22262 0.22475 0.23052 0.23521 0.23544 0.23602 0.23696 0.24697 0.24941 0.24969 0.24998 0.25002 0.25027 0.25105 0.25606 0.28406 0.31068 0.32023 0.32764 0.33151 0.33994 0.34562 0.34650 0.34694 0.34745 0.34848 0.34904 0.34925 0.34938 0.34987 0.35005 0.35705 0.35939 0.37953 0.41358 0.41631 0.41721 0.41780 0.42837 0.43415 0.45015 0.45539 0.45847 0.45933 0.46134 0.46356 0.46816 0.47000 0.48016 0.48256 0.50366 0.55243 0.60524 RFO step: Lambda=-1.89126546D-07. 1 2 0.00066530 0.00000033 0.00000017 0.00000011 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 R30 R31 R32 R33 R34 R35 R36 R37 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.45004 3.44000 3.44861 2.66185 2.81736 2.71554 2.65996 2.81360 2.60285 2.78603 2.65936 2.72008 2.66758 2.66712 2.66158 2.06568 2.66693 2.66139 2.06154 2.67233 2.06313 2.78647 2.07921 2.66469 2.06402 2.66501 2.06642 2.69204 2.69506 2.64819 2.06891 2.66561 2.06702 2.65642 2.67304 2.06865 2.06641 1.90584 2.25367 2.12323 1.84017 2.13466 2.30756 1.88577 2.05975 2.33764 1.90270 2.28398 2.09385 1.88967 2.28905 2.10390 2.05530 2.13306 2.09482 2.11905 2.03937 2.12476 2.06074 2.12827 2.09404 2.08459 2.11051 2.08802 2.28379 2.01961 1.97967 2.07638 2.06612 2.14068 2.06258 2.10823 2.11237 2.06677 2.07248 2.14393 2.07864 2.10601 2.09848 2.06879 2.14304 2.06816 2.07886 2.11474 2.08944 2.10792 2.08515 2.08914 2.06422 2.06828 2.15063 2.10914 2.08937 2.08465 2.05095 2.09991 2.13224 0.03266 3.13628 -3.14082 -0.03719 -0.03222 3.11613 3.13843 0.00359 -3.11744 0.02032 -0.01122 3.12654 -0.02080 3.04055 -3.11906 -0.05771 2.98837 -0.13572 -0.20264 2.95645 0.01885 -3.08611 -3.13102 0.04720 -3.13434 0.00463 0.01618 -3.12805 0.00184 3.11141 -3.06972 0.03985 -3.08535 0.03868 -0.03135 3.09268 3.08418 -0.04507 -0.01702 3.13691 -3.13347 0.01124 0.01187 -3.12661 3.13435 -0.00439 -0.00473 3.13972 -3.13909 0.00112 0.01971 -3.12327 -0.01295 3.14041 3.11647 -0.01336 2.55828 -0.67058 -0.60049 2.45383 3.14123 -0.00323 -0.00346 3.13527 -3.12157 0.00831 0.02142 -3.13189 3.09976 -0.06078 0.04165 -3.11890 -3.08160 0.01256 -0.02725 3.06691 3.12514 -0.02758 0.00222 3.13268 -0.00285 3.13026 -3.09691 0.03621 3.12788 0.00055 -0.00256 -3.12989 0.01786 -3.13827 -3.11528 0.01178 -0.00010 0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00007 0.00011 0.00001 0.00001 0.00003 -0.00006 0.00001 -0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 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0.00006 0.00012 0.00009 0.00008 -0.00002 -0.00003 0.00003 -0.00001 0.00006 -0.00003 0.00003 0.00000 0.00003 0.00002 -0.00005 -0.00001 -0.00005 -0.00005 -0.00001 -0.00004 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00011 0.00008 0.00000 -0.00005 0.00005 -0.00004 0.00004 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00010 0.00014 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00005 -0.00005 -0.00010 -0.00003 -0.00006 0.00002 -0.00001 0.00005 0.00003 -0.00001 -0.00003 0.00002 -0.00014 0.00008 -0.00008 -0.00012 -0.00018 -0.00019 -0.00026 0.00004 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-0.00003 0.00007 -0.00003 0.00088 0.00054 0.00041 0.00007 -0.00040 -0.00056 0.00003 -0.00013 0.00062 0.00022 0.00010 -0.00030 -0.00103 -0.00066 -0.00065 -0.00028 0.00030 0.00041 -0.00014 -0.00003 -0.00025 0.00023 -0.00006 0.00043 0.00011 0.00006 -0.00010 -0.00015 0.00081 0.00040 0.00051 0.00010 -0.00033 -0.00024 0.00006 0.00015 -0.00071 -0.00032 -0.00018 0.00021 -0.00018 0.00001 0.00021 0.00040 -0.00001 0.00001 0.00003 0.00006 -0.00014 -0.00016 -0.00023 -0.00025 0.00010 0.00042 -0.00029 0.00003 0.00027 0.00075 0.00016 0.00064 0.00011 0.00009 -0.00007 -0.00010 0.00005 -0.00026 0.00007 -0.00024 0.00056 0.00025 0.00006 -0.00024 -0.00020 -0.00093 0.00027 -0.00046 -0.00028 -0.00022 0.00002 0.00008 -0.00046 -0.00032 0.00027 0.00040 0.00010 0.00010 0.00004 0.00004 0.00030 0.00031 0.00017 0.00017 3.44955 3.44013 3.44850 2.66179 2.81723 2.71543 2.66003 2.81346 2.60291 2.78622 2.65964 2.72013 2.66759 2.66718 2.66144 2.06570 2.66686 2.66132 2.06153 2.67234 2.06307 2.78635 2.07921 2.66471 2.06404 2.66503 2.06643 2.69223 2.69498 2.64809 2.06893 2.66566 2.06700 2.65648 2.67294 2.06866 2.06641 1.90583 2.25365 2.12325 1.84029 2.13466 2.30743 1.88575 2.05982 2.33760 1.90264 2.28383 2.09408 1.88963 2.28939 2.10360 2.05526 2.13306 2.09486 2.11922 2.03938 2.12458 2.06074 2.12824 2.09407 2.08469 2.11052 2.08790 2.28382 2.01933 1.97993 2.07644 2.06601 2.14074 2.06267 2.10829 2.11222 2.06690 2.07250 2.14379 2.07875 2.10599 2.09838 2.06847 2.14356 2.06799 2.07899 2.11455 2.08949 2.10798 2.08520 2.08900 2.06427 2.06829 2.15057 2.10919 2.08937 2.08459 2.05092 2.09997 2.13221 0.03353 3.13682 -3.14041 -0.03712 -0.03262 3.11557 3.13845 0.00346 -3.11682 0.02054 -0.01112 3.12624 -0.02183 3.03989 -3.11971 -0.05799 2.98867 -0.13532 -0.20278 2.95642 0.01859 -3.08588 -3.13108 0.04762 -3.13422 0.00469 0.01608 -3.12819 0.00265 3.11181 -3.06921 0.03995 -3.08568 0.03844 -0.03129 3.09284 3.08347 -0.04539 -0.01720 3.13712 -3.13365 0.01124 0.01208 -3.12621 3.13434 -0.00438 -0.00469 3.13978 -3.13923 0.00096 0.01948 -3.12352 -0.01285 3.14083 3.11618 -0.01333 2.55855 -0.66983 -0.60033 2.45447 3.14134 -0.00314 -0.00353 3.13517 -3.12151 0.00805 0.02149 -3.13213 3.10032 -0.06053 0.04171 -3.11914 -3.08181 0.01163 -0.02698 3.06645 3.12486 -0.02780 0.00224 3.13277 -0.00331 3.12994 -3.09664 0.03661 3.12799 0.00064 -0.00252 -3.12986 0.01816 -3.13796 -3.11511 0.01195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000022 0.002576 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.565300e-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 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 23 23 24 11 15 17 22 6 7 10 8 14 9 11 9 12 13 15 25 16 17 27 18 28 19 26 16 29 18 30 20 21 22 31 23 32 24 24 33 34 1.8257 1.8204 1.8249 1.4086 1.4909 1.437 1.4076 1.4889 1.3774 1.4743 1.4073 1.4394 1.4116 1.4114 1.4084 1.0931 1.4113 1.4083 1.0909 1.4141 1.0918 1.4745 1.1003 1.4101 1.0922 1.4103 1.0935 1.4246 1.4262 1.4014 1.0948 1.4106 1.0938 1.4057 1.4145 1.0947 1.0935 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 5 5 15 1 1 7 8 8 17 9 9 18 6 6 19 2 2 10 11 11 15 3 3 12 13 13 17 14 14 20 19 19 22 19 19 23 4 4 20 21 21 24 22 22 23 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 10 10 8 14 14 9 11 11 9 12 12 8 13 13 15 25 25 7 16 16 17 27 27 18 28 28 19 26 26 10 16 16 15 29 29 12 18 18 17 30 30 20 21 21 22 31 31 23 32 32 20 24 24 24 33 33 23 34 34 109.1968 129.1257 121.6524 105.4341 122.307 132.2135 108.0468 118.0149 133.9368 109.0167 130.8623 119.9687 108.2702 131.1531 120.5447 117.7601 122.2153 120.0242 121.4125 116.8473 121.74 118.0718 121.9408 119.9798 119.4382 120.9232 119.6348 130.8516 115.7151 113.4268 118.9681 118.3797 122.652 118.1769 120.7928 121.03 118.4171 118.7446 122.8382 119.0972 120.6655 120.2338 118.5327 122.7871 118.4968 119.1096 121.1655 119.716 120.7752 119.4705 119.6989 118.2713 118.504 123.2217 120.8447 119.7121 119.4415 117.5105 120.3158 122.1684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 7 7 10 10 6 6 10 10 6 6 7 7 5 5 14 14 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 5 5 25 25 1 1 7 7 8 8 27 27 9 9 28 28 6 6 26 26 2 2 10 10 3 3 12 12 14 14 21 21 14 14 20 20 19 19 31 31 19 19 32 32 4 4 20 20 21 21 33 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 14 8 14 9 11 9 11 15 25 15 25 9 12 9 12 19 26 19 26 8 13 8 13 1 16 1 16 7 13 7 13 17 27 17 27 18 28 18 28 2 16 2 16 15 29 15 29 3 18 3 18 17 30 17 30 20 21 20 21 11 29 11 29 13 30 13 30 22 31 22 31 23 32 23 32 4 24 4 24 24 33 24 33 23 34 23 34 22 34 22 1.871 179.6956 -179.9555 -2.1309 -1.8458 178.5412 179.8187 0.2057 -178.6161 1.1642 -0.6426 179.1377 -1.1918 174.2106 -178.7091 -3.3067 171.2212 -7.7763 -11.6106 169.3919 1.08 -176.8213 -179.3945 2.7043 -179.5842 0.2651 0.9268 -179.2239 0.1054 178.2706 -175.8819 2.2833 -176.7778 2.2161 -1.7964 177.1976 176.7106 -2.5825 -0.9752 179.7316 -179.5346 0.6438 0.6801 -179.1415 179.5851 -0.2514 -0.2708 179.8927 -179.8565 0.064 1.1292 -178.9504 -0.742 179.9323 178.5604 -0.7653 146.5786 -38.4217 -34.4058 140.5939 179.9791 -0.1848 -0.1983 179.6378 -178.8526 0.4761 1.2273 -179.4441 177.6034 -3.4822 2.3861 -178.6996 -176.5629 0.7196 -1.5614 175.721 179.0574 -1.5802 0.127 179.4895 -0.1634 179.3508 -177.4397 2.0746 179.2146 0.0313 -0.1464 -179.3298 1.0233 -179.8096 -178.4923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 365.57140319999974 AuxInfo=1/0/N:23,21,24,18,13,20,14,12,10,16,19,17,15,22,9,6,8,5,11,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClClFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s7;s8;s9;s6;s2s10;s11s15;s3s12;s13s17;s14;s19;s19;s4s20;s21;s22s23;s10;s14;s12;s13;s16;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.355376 0.000000 7.308017 10.255120 0.000000 10.354269 10.150377 6.267208 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0.91868 0.84153 0.83965 -0.00267 -0.04857 0.25322 1.17432 0.81401 0.74860 0.49844 0.94999 0.89154 0.79681 0.18327 -0.00438 0.21363 1.17437 0.81389 0.75021 0.64133 0.85153 0.90939 0.83618 -0.01445 0.01079 0.25723 1.17435 0.81403 0.75173 0.51922 0.90427 0.95187 0.77285 -0.03361 0.17073 0.22624 1.17433 0.81384 0.75533 0.40417 0.91350 0.77841 0.92512 -0.14942 0.22740 -0.20428 1.17429 0.81402 0.74628 0.55405 0.90495 0.80262 0.94575 0.12053 0.24425 0.23543 1.17434 0.81401 0.74905 0.54477 0.92315 0.78308 0.92826 0.09050 0.23302 0.16758 1.17444 0.81394 0.78534 0.26854 0.89560 0.83932 0.79063 -0.04612 0.17778 -0.05171 1.17440 0.81411 0.75732 0.50777 0.92367 0.75407 0.93881 -0.02751 0.23306 0.09477 1.17431 0.81413 0.74878 0.55937 0.94925 0.79344 0.90471 0.16357 0.24850 0.05790 0.51451 0.21574 0.51451 0.22220 0.51103 0.20044 0.51395 0.20334 0.50836 0.21694 0.51343 0.22839 0.51092 0.21038 0.51658 0.22337 0.51670 0.24455 0.51159 0.22677 0.3745 0.8445 1.4793 1.7441 -158.4531 -156.7754 -158.0223 6.5498 8.8886 1.3809 -0.7028 0.9749 -0.2720 6.5498 8.8886 1.3809 163.8209 26.2460 6.4589 30.4828 -1.5898 46.3731 56.6142 20.7294 -5.1431 6.9141 -9571.8439 -4509.6949 -521.7309 319.8388 217.1017 435.2155 34.2550 -9.9395 42.5263 -2569.4945 -1786.5219 -896.1825 56.4969 -29.3335 101.5308 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 0 0 0 0 0 0 365.57140319999974 AuxInfo=1/0/N:23,21,24,18,13,20,14,12,10,16,19,17,15,22,9,6,8,5,11,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClClFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s7;s8;s9;s6;s2s10;s11s15;s3s12;s13s17;s14;s19;s19;s4s20;s21;s22s23;s10;s14;s12;s13;s16;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530082 0.000000 7.496258 10.514856 0.000000 11.320995 9.879127 8.153688 0.000000 4.146571 4.090537 6.454433 7.368948 0.000000 5.202090 5.406847 5.422962 6.159097 1.490883 0.000000 2.826956 4.638096 6.068100 8.514901 1.437001 2.386757 0.000000 4.811207 6.456383 4.095830 6.864370 2.370872 1.488895 2.361361 0.000000 3.418088 6.084283 4.618474 8.246234 2.356097 2.384393 1.474306 1.439403 0.000000 4.661586 2.789443 7.844352 7.693759 1.407589 2.617730 2.483782 3.753540 3.699911 0.000000 1.825683 4.092849 7.238637 9.768171 2.438257 3.704343 1.407272 3.753266 2.652015 2.836999 0.000000 5.853512 7.851495 2.785675 6.640623 3.761586 2.638105 3.696713 1.411620 2.468709 5.118561 5.045223 0.000000 3.386993 7.234142 4.110286 9.258468 3.742761 3.722723 2.627587 2.475636 1.411378 5.038846 3.380267 2.862245 0.000000 6.520435 5.768842 6.017067 4.903628 2.512941 1.377368 3.693791 2.621018 3.739274 3.116365 4.921328 3.338765 5.028734 0.000000 4.082528 1.820372 8.742422 9.076591 2.410774 3.847012 2.817819 4.725899 4.266688 1.408449 2.420627 6.133500 5.421166 4.509895 0.000000 2.766230 2.782494 8.511238 10.042698 2.825492 4.300689 2.462053 4.760877 3.896360 2.472887 1.411278 6.137080 4.771593 5.277125 1.410093 0.000000 5.792098 8.739525 1.824928 7.866641 4.719088 3.859970 4.246292 2.418092 2.793652 6.123653 5.420963 1.408346 2.434799 4.718800 6.950443 6.687549 0.000000 4.748091 8.501786 2.791873 9.092576 4.742289 4.305989 3.865778 2.838012 2.440010 6.120748 4.769985 2.475141 1.414134 5.431879 6.681829 6.142987 1.410263 0.000000 7.781169 7.167576 5.776297 3.715103 3.932055 2.593903 4.977335 3.349790 4.705028 4.573998 6.281743 3.484432 5.816537 1.474536 5.971902 6.726720 4.873580 5.888243 0.000000 8.942970 7.760430 6.723096 2.412020 4.971283 3.763928 6.124847 4.603204 5.941393 5.381637 7.375628 4.656074 7.056016 2.492060 6.783136 7.683744 6.009184 7.087669 1.424565 0.000000 8.113475 8.128490 5.124693 4.195939 4.645239 3.236372 5.443478 3.506756 4.887798 5.477648 6.793449 3.246335 5.787227 2.546712 6.818450 7.412181 4.486277 5.620643 1.426162 2.449892 0.000000 10.166046 9.119718 7.001049 1.408591 6.278887 4.981012 7.363067 5.613445 7.019912 6.746769 8.659866 5.375595 8.016387 3.774420 8.152903 9.031751 6.627280 7.847684 2.436298 1.401359 2.787366 0.000000 9.474369 9.440473 5.538777 3.697547 6.046720 4.624314 6.835472 4.796278 6.191121 6.837224 8.195187 4.264361 6.967400 3.832243 8.195537 8.820638 5.336884 6.600264 2.466242 2.828071 1.410581 2.411185 0.000000 10.444307 9.910964 6.496918 2.418685 6.773031 5.372097 7.709873 5.736656 7.169025 7.411568 9.060213 5.253206 8.019182 4.338422 8.812543 9.574185 6.373388 7.672843 2.865567 2.469494 2.456947 1.405717 1.414510 0.000000 5.753805 2.909748 8.351978 7.062793 2.194700 2.940334 3.485077 4.310155 4.549143 1.093109 3.929804 5.572654 5.936604 2.929014 2.172403 3.453991 6.724811 6.905379 4.278104 4.869828 5.323324 6.227191 6.595255 7.008234 0.000000 6.814514 5.105736 7.094821 4.971904 2.669477 2.103061 4.053385 3.535474 4.445156 2.736091 5.080930 4.395675 5.810538 1.100273 4.128922 5.138803 5.752730 6.367175 2.162155 2.687262 3.395969 4.049647 4.560278 4.848148 2.199558 0.000000 6.884988 8.365244 2.898205 5.718719 4.329413 2.969887 4.552512 2.193670 3.471305 5.580334 5.943116 1.090919 3.952520 3.207170 6.739547 6.924706 2.170022 3.453207 2.894131 3.932231 2.506197 4.460271 3.329453 4.250573 5.842532 4.290430 0.000000 2.671711 7.295864 4.963784 10.292671 4.282019 4.566963 2.948094 3.470919 2.183488 5.430277 3.233065 3.953908 1.091761 5.921028 5.537707 4.635610 3.424248 2.172220 6.817382 8.054098 6.828396 9.061345 8.031270 9.092525 6.423389 6.607720 5.043977 0.000000 2.879006 2.915386 9.418251 11.094494 3.917701 5.391636 3.450598 5.793355 4.818971 3.459975 2.182410 7.146702 5.522320 6.359095 2.183847 1.092232 7.599233 6.927171 7.812166 8.749879 8.492162 10.105250 9.900728 10.659745 4.349938 6.173328 7.972266 5.201652 0.000000 5.181942 9.414822 2.913169 10.021869 5.777706 5.398573 4.793407 3.931256 3.436968 7.134893 5.530777 3.457147 2.184694 6.518955 7.599711 6.934421 2.176604 1.093504 6.920668 8.098784 6.569598 8.789827 7.452626 8.538622 7.956994 7.459582 4.341379 2.511737 7.625230 0.000000 9.007362 7.331737 7.444653 2.627264 4.977159 3.992497 6.219888 5.010464 6.232867 5.168609 7.367678 5.254769 7.419923 2.720052 6.522702 7.522876 6.611453 7.587331 2.200519 1.094821 3.454514 2.164137 3.922456 3.448225 4.541408 2.533641 4.654004 8.359194 8.551898 8.618560 0.000000 7.457392 7.968913 4.692640 5.288736 4.347638 3.031652 4.939083 3.033385 4.290877 5.306631 6.264143 2.800211 5.098979 2.777718 6.549567 6.986766 3.923601 4.946166 2.182958 3.441319 1.093820 3.880307 2.171413 3.442877 5.331037 3.720587 2.328330 6.108742 8.041691 5.873443 4.364080 0.000000 9.891227 10.219324 5.433874 4.585714 6.738084 5.334708 7.386919 5.294721 6.620262 7.605134 8.738195 4.604809 7.240814 4.715168 8.918600 9.448596 5.471923 6.737259 3.454426 3.922557 2.172268 3.407260 1.094683 2.172877 7.439113 5.503352 3.710461 8.289954 10.513089 7.489559 5.016877 2.495312 0.000000 11.493090 10.971289 7.079533 2.646253 7.863932 6.455419 8.779899 6.753586 8.186183 8.498537 10.137735 6.159817 8.969095 5.431194 9.899973 10.665418 7.180544 8.522974 3.958774 3.450593 3.458819 2.173377 2.200815 1.093495 8.071509 5.913318 5.117886 10.050720 11.750759 9.328888 4.333384 4.360426 2.534946 0.000000 0.2097793 0.1185207 0.0776066 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= 264 264 264 264 264 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 15576 NPrTT= 78346 LenC2= 12636 LenP2D= 39182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.01D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 263 263 263 263 263 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2246.40225771643 -2246.48292860416 -0.080670887729 -2246.69523754733 -0.212308943173 -2246.68527764336 0.009959903968 -2246.74540971133 -0.060132067970 -2246.75418822732 -0.008778515983 -2246.75461549865 -0.000427271329 -2246.75466690543 -0.000051406785 -2246.75467642911 -0.000009523683 -2246.75496190608 -0.000285476963 -2246.75496174071 0.000000165363 -2246.75496195507 -0.000000214361 -2246.75496261880 -0.000000663723 -2246.75496267361 -0.000000054811 -2246.75496267522 -0.000000001613 -2246.75496267544 -0.000000000215 -2246.75496267540 0.000000000033 -2246.75496267542 -0.000000000021 -2246.75496268 18 2.239972814624e+03 -9.772682036283e+03 3.048661034395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769099. IVT= 263994 IEndB= 263994 NGot= 939524096 MDV= 120329418 LenX= 120329418 LenY= 120248321 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47344182e-01 3.32246842e-01 5.82007226e-01 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 17 17 17 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026436949 -0.041221352 -0.001700345 -0.024667713 0.039845732 -0.000716232 0.037691105 -0.026513813 0.001234142 0.033005584 0.001540016 -0.048843507 0.004997552 -0.012744441 0.000160849 -0.024617915 -0.017647200 -0.000927425 0.018458496 0.004178200 0.000906293 -0.012039633 0.009325515 -0.000366487 0.000783073 0.018371543 0.000374337 -0.002209762 0.006414710 -0.000009775 0.007207254 0.031361849 0.000692178 0.010305155 -0.004364160 0.000138697 -0.004561266 -0.015024472 -0.000443099 0.012970563 0.020301485 0.000493624 0.020748913 -0.015613161 0.000781350 -0.005903865 -0.008600925 -0.000386236 -0.013150482 0.019134124 -0.000413152 -0.011408017 -0.006787934 -0.000550182 -0.005284852 0.000882496 0.000143465 0.000173025 0.000982900 0.000157907 -0.002990442 -0.000067998 0.007782856 -0.020142361 -0.001139752 0.031052402 0.004813181 -0.001566776 0.010375154 0.004471544 -0.000869025 0.001596543 0.000404420 0.003080398 0.000095921 -0.005063653 0.000732379 -0.000635954 0.000017995 -0.001448215 0.000180082 -0.001110641 -0.000258720 -0.000083168 -0.000402665 0.000328039 -0.000003679 0.001091294 -0.002204014 0.000036382 0.000696837 0.000270119 -0.003529992 -0.002616709 -0.000041538 0.002557441 0.001308203 -0.000526257 0.002390357 0.003462731 -0.000109753 -0.002540748 0.048843507 0.013096642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2246.77995523974 -2246.78010425561 -0.000149015864 -2246.78010380868 0.000000446927 -2246.78026663517 -0.000162826492 -2246.78026558116 0.000001054011 -2246.78026721748 -0.000001636319 -2246.78026735446 -0.000000136980 -2246.78026739647 -0.000000042009 -2246.78026739716 -0.000000000687 -2246.78026739746 -0.000000000305 -2246.78026739743 0.000000000031 -2246.78026739741 0.000000000016 -2246.78026740 12 2.238578404126e+03 -9.657128831334e+03 2.991531318655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769099. IVT= 263994 IEndB= 263994 NGot= 939524096 MDV= 120329418 LenX= 120329418 LenY= 120248321 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721814 -100.717545 -100.710810 -24.286390 -10.008440 -9.991008 -9.988075 -9.979332 -9.953217 -9.951140 -9.947267 -9.947018 -9.944947 -9.943062 -9.942545 -9.939914 -9.939834 -9.938032 -9.937377 -9.937121 -9.933139 -9.932946 -9.932565 -9.929434 -9.200827 -9.196528 -9.189821 -7.026560 -7.022400 -7.015567 -7.012858 -7.012535 -7.008502 -7.008146 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2.238578404126D+03 PT5743.300S 2018-03-30T21:55:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl Cl F C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.018028 0.001617 -0.006458 -0.167983 0.059535 0.457245 0.302781 0.061535 0.251960 -0.368420 -0.350214 -0.261078 -0.434553 -0.497393 -0.174008 -0.266233 -0.230465 -0.251672 0.361579 -0.542179 -0.407763 0.352235 -0.170464 -0.413949 0.269752 0.263291 0.288526 0.282712 0.274701 0.258180 0.278702 0.260059 0.238753 0.261640 0.00000 -9.99101 -9.98808 -9.97933 -9.95322 -9.95114 -9.94727 -9.94702 -9.94495 -9.94306 -9.94255 -9.93991 -9.93983 -9.93803 -9.93738 -9.93712 -9.93314 -9.93295 -9.93256 -9.92943 -9.20083 -9.19653 -9.18982 -7.02656 -7.02240 -7.01557 -7.01286 -7.01253 -7.00850 -7.00815 -7.00189 -7.00149 -1.11504 -0.85190 -0.82579 -0.81412 -0.80550 -0.80085 -0.76470 -0.75105 -0.72827 -0.71072 -0.70234 -0.70159 -0.67764 -0.65825 -0.62502 -0.58799 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97487 1.00962 1.09155 0.92226 1.79577 1.78950 1.80214 0.22774 0.22819 0.22781 0.83537 0.75587 0.91072 0.82392 0.70493 0.96952 0.74384 1.22401 0.97474 1.01003 1.09040 0.92551 1.79878 1.78641 1.80225 0.22752 0.22856 0.22785 0.87393 0.71563 0.91152 0.87708 0.64999 0.97248 0.74383 1.22402 0.97467 1.01015 1.08875 0.92736 1.79019 1.79490 1.80242 0.22827 0.22789 0.22789 0.76354 0.82368 0.91312 0.72509 0.80760 0.98021 1.13099 0.86132 1.02614 0.91747 1.31467 1.30417 1.29676 0.44665 0.45650 0.44853 1.17435 0.81370 0.75229 0.47847 0.90181 0.91928 0.78153 0.03481 -0.10783 0.22408 1.17437 0.81372 0.75291 0.43683 0.90752 0.90423 0.78301 -0.05801 -0.23907 0.20761 1.17429 0.81371 0.74888 0.43023 0.91054 0.91079 0.80361 -0.30032 -0.00516 0.19764 1.17434 0.81369 0.74883 0.49006 0.92294 0.89671 0.78661 -0.15815 -0.04688 0.22648 1.17433 0.81373 0.75129 0.45483 0.89769 0.92481 0.78977 -0.14641 -0.10166 0.22007 1.17430 0.81397 0.74616 0.55932 0.90601 0.94514 0.78721 0.02852 0.15435 0.22244 1.17446 0.81381 0.73617 0.77678 0.89038 0.81303 0.83644 -0.06652 0.08013 0.25204 1.17432 0.81389 0.74882 0.56544 0.96013 0.90059 0.77204 0.20463 -0.04414 0.22005 1.17436 0.81398 0.75119 0.57493 0.95164 0.91413 0.75256 0.22374 0.03015 0.23227 1.17436 0.81385 0.74820 0.62795 0.91206 0.93554 0.75827 0.02766 0.16682 0.24976 1.17449 0.81393 0.74647 0.67577 0.91112 0.79326 0.83015 -0.03074 -0.02829 0.24836 1.17434 0.81403 0.75101 0.51476 0.95509 0.88001 0.79118 0.18317 -0.00403 0.21419 1.17450 0.81392 0.74717 0.67338 0.82907 0.87409 0.82790 -0.01381 -0.02463 0.25511 1.17438 0.81406 0.75316 0.53508 0.89402 0.95187 0.76756 -0.04036 0.16900 0.22955 1.17438 0.81390 0.75569 0.42317 0.90539 0.83141 0.85942 -0.14754 0.03630 -0.08930 1.17432 0.81404 0.74766 0.57650 0.90581 0.84845 0.88103 0.11425 0.23443 0.23723 1.17437 0.81398 0.75078 0.57431 0.92314 0.82507 0.86639 0.10989 0.22118 0.16674 1.17454 0.81395 0.78042 0.33365 0.87518 0.79669 0.81254 -0.04237 0.09661 0.02885 1.17442 0.81412 0.75639 0.52275 0.91633 0.81911 0.86789 -0.02251 0.18172 0.16242 1.17435 0.81412 0.75112 0.56875 0.95098 0.82493 0.85013 0.15826 0.17246 0.11818 0.51221 0.22009 0.51568 0.25092 0.51167 0.18699 0.51173 0.20504 0.50661 0.21245 0.51103 0.22892 0.50905 0.22240 0.51492 0.20336 0.51402 0.24405 0.50869 0.22726 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 29 30 31 32 33 34 Cl Cl Cl F C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.037638 -0.040517 -0.053594 -0.203208 0.027509 0.316877 0.315790 0.145354 0.221547 -0.337424 -0.306719 -0.315787 -0.418941 -0.414467 -0.134526 -0.273774 -0.156700 -0.248317 0.437183 -0.533725 -0.425852 0.329949 -0.192644 -0.383293 0.267699 0.233405 0.301337 0.283230 0.280940 0.260051 0.268552 0.281718 0.241929 0.264056 0.00000 2.81332054e-01 7.42019724e-02 4.89308727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7151 0.1886 1.2437 1.4470 -160.5614 -162.6025 -160.2264 2.9836 7.8016 -0.7537 0.5687 -1.4723 0.9037 2.9836 7.8016 -0.7537 175.9630 15.9061 -16.4033 12.7539 -29.2738 45.2380 59.1677 12.5773 -4.6240 9.5446 -9877.6813 -5508.9410 -443.2146 -97.6380 211.5420 183.3582 290.3024 -56.1354 310.5964 -2876.1666 -1809.6679 -1038.3204 188.2778 -18.5992 -5.7262 0 -2246.7802674 4.652E-9 4.016E-5 0.4227908,-1.0946531,0.6718623,2.2182544,5.800303,-0.5603461 C01 [X(C20H10Cl3F1)] 0.2813321 0.074202 0.4893087 @ 0.000044166 0.000094047 -0.000012056 -0.000030184 0.000034567 -0.000009739 -0.000009033 0.000000663 0.000007018 0.000000361 -0.000009342 -0.000002261 0.000019991 -0.000059304 -0.000023855 -0.000060081 -0.000013724 0.000048879 0.000086654 0.000101624 -0.000026656 0.000017769 -0.000019939 -0.000031267 -0.000041867 0.000012508 0.000023182 -0.000065252 0.000034772 -0.000026192 -0.000169172 -0.000079998 0.000014088 0.000012032 -0.000015782 0.000000511 0.000024547 -0.000022988 0.000025397 0.000041912 0.000019669 -0.000053800 0.000089295 -0.000054857 0.000002707 0.000016546 -0.000037019 0.000007122 0.000036838 0.000010203 0.000002300 -0.000003787 0.000006695 0.000019546 -0.000086573 -0.000071829 0.000116076 0.000091212 0.000046706 -0.000008014 0.000001836 -0.000016037 -0.000079865 -0.000054445 0.000011298 -0.000025334 0.000040488 0.000029586 -0.000006009 -0.000006384 -0.000026239 0.000030061 0.000005303 0.000002617 0.000000736 -0.000026663 -0.000011577 0.000003681 -0.000009402 -0.000001348 0.000000468 0.000024520 0.000004307 -0.000000293 -0.000003518 0.000012852 -0.000004400 0.000008929 -0.000001640 -0.000003880 -0.000012662 -0.000010715 -0.000006790 0.000013504 0.000026470 0.000011131 0.000003474 0.000008043 0.000004601 -0.000000353 -0.000004288 0.000002909 365.57140319999974 AuxInfo=1/0/N:23,21,24,18,13,20,14,12,10,16,19,17,15,22,9,6,8,5,11,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClClFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s7;s8;s9;s6;s2s10;s11s15;s3s12;s13s17;s14;s19;s19;s4s20;s21;s22s23;s10;s14;s12;s13;s16;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000282622 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H10Cl3F)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.57140319999974 0 1 AuxInfo=1/0/N:23,21,24,18,13,20,14,12,10,16,19,17,15,22,9,6,8,5,11,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClClFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s7;s8;s9;s6;s2s10;s11s15;s3s12;s13s17;s14;s19;s19;s4s20;s21;s22s23;s10;s14;s12;s13;s16;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17097.inp" -scrdir="/scratch/" chk=000282622-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 000282622 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 35 35 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000049 0.077699 0.019944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.626470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2180.2388834523 284 652 284 95 95 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 34 34 34 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 0 0 0 0 0 0 365.57140319999974 AuxInfo=1/0/N:23,21,24,18,13,20,14,12,10,16,19,17,15,22,9,6,8,5,11,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClClFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s7;s8;s9;s6;s2s10;s11s15;s3s12;s13s17;s14;s19;s19;s4s20;s21;s22s23;s10;s14;s12;s13;s16;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530082 0.000000 7.496258 10.514856 0.000000 11.320994 9.879126 8.153688 0.000000 4.146571 4.090537 6.454433 7.368948 0.000000 5.202091 5.406846 5.422962 6.159097 1.490883 0.000000 2.826956 4.638097 6.068100 8.514901 1.437001 2.386757 0.000000 4.811207 6.456383 4.095829 6.864370 2.370872 1.488895 2.361361 0.000000 3.418087 6.084283 4.618474 8.246233 2.356097 2.384394 1.474306 1.439403 0.000000 4.661586 2.789442 7.844352 7.693759 1.407590 2.617730 2.483782 3.753540 3.699911 0.000000 1.825683 4.092849 7.238637 9.768170 2.438257 3.704343 1.407272 3.753265 2.652014 2.836999 0.000000 5.853512 7.851495 2.785675 6.640623 3.761586 2.638105 3.696713 1.411620 2.468708 5.118561 5.045223 0.000000 3.386993 7.234142 4.110286 9.258468 3.742761 3.722723 2.627586 2.475636 1.411378 5.038846 3.380267 2.862245 0.000000 6.520435 5.768842 6.017067 4.903628 2.512941 1.377367 3.693790 2.621018 3.739274 3.116366 4.921327 3.338765 5.028734 0.000000 4.082528 1.820372 8.742421 9.076590 2.410774 3.847012 2.817819 4.725899 4.266687 1.408449 2.420627 6.133499 5.421165 4.509894 0.000000 2.766230 2.782494 8.511238 10.042697 2.825492 4.300689 2.462053 4.760877 3.896359 2.472887 1.411278 6.137080 4.771593 5.277125 1.410093 0.000000 5.792098 8.739525 1.824928 7.866641 4.719088 3.859970 4.246292 2.418092 2.793653 6.123654 5.420963 1.408346 2.434799 4.718799 6.950442 6.687549 0.000000 4.748091 8.501786 2.791872 9.092575 4.742289 4.305989 3.865778 2.838012 2.440010 6.120748 4.769985 2.475140 1.414134 5.431879 6.681829 6.142987 1.410263 0.000000 7.781169 7.167576 5.776298 3.715103 3.932055 2.593903 4.977335 3.349791 4.705028 4.573998 6.281743 3.484432 5.816537 1.474536 5.971901 6.726720 4.873579 5.888243 0.000000 8.942969 7.760429 6.723096 2.412020 4.971283 3.763927 6.124846 4.603204 5.941393 5.381637 7.375628 4.656074 7.056015 2.492059 6.783136 7.683744 6.009183 7.087668 1.424564 0.000000 8.113475 8.128489 5.124693 4.195939 4.645239 3.236372 5.443478 3.506756 4.887798 5.477648 6.793448 3.246336 5.787227 2.546712 6.818449 7.412181 4.486277 5.620643 1.426162 2.449893 0.000000 10.166046 9.119718 7.001049 1.408591 6.278887 4.981012 7.363067 5.613445 7.019912 6.746770 8.659866 5.375595 8.016387 3.774421 8.152904 9.031752 6.627279 7.847683 2.436298 1.401360 2.787366 0.000000 9.474369 9.440473 5.538777 3.697546 6.046720 4.624314 6.835471 4.796278 6.191121 6.837224 8.195186 4.264361 6.967400 3.832243 8.195537 8.820638 5.336883 6.600264 2.466242 2.828071 1.410581 2.411184 0.000000 10.444307 9.910964 6.496919 2.418684 6.773031 5.372097 7.709873 5.736656 7.169026 7.411568 9.060213 5.253207 8.019182 4.338422 8.812543 9.574185 6.373388 7.672843 2.865567 2.469494 2.456948 1.405716 1.414511 0.000000 5.753805 2.909749 8.351979 7.062792 2.194701 2.940333 3.485078 4.310156 4.549143 1.093110 3.929804 5.572654 5.936604 2.929014 2.172403 3.453992 6.724812 6.905379 4.278103 4.869828 5.323323 6.227191 6.595254 7.008234 0.000000 6.814514 5.105736 7.094820 4.971903 2.669477 2.103060 4.053385 3.535474 4.445156 2.736091 5.080930 4.395675 5.810538 1.100273 4.128922 5.138804 5.752730 6.367175 2.162154 2.687261 3.395968 4.049647 4.560277 4.848148 2.199558 0.000000 6.884988 8.365245 2.898204 5.718719 4.329413 2.969888 4.552511 2.193670 3.471305 5.580335 5.943116 1.090919 3.952520 3.207170 6.739547 6.924706 2.170021 3.453206 2.894131 3.932231 2.506197 4.460271 3.329453 4.250573 5.842532 4.290430 0.000000 2.671711 7.295864 4.963784 10.292671 4.282019 4.566964 2.948094 3.470919 2.183489 5.430277 3.233066 3.953908 1.091761 5.921029 5.537707 4.635610 3.424248 2.172220 6.817383 8.054098 6.828396 9.061345 8.031270 9.092526 6.423390 6.607720 5.043978 0.000000 2.879007 2.915385 9.418251 11.094493 3.917701 5.391636 3.450599 5.793356 4.818972 3.459975 2.182411 7.146702 5.522320 6.359095 2.183847 1.092232 7.599234 6.927171 7.812166 8.749879 8.492162 10.105251 9.900728 10.659745 4.349938 6.173328 7.972267 5.201653 0.000000 5.181942 9.414822 2.913169 10.021869 5.777706 5.398574 4.793407 3.931256 3.436968 7.134893 5.530777 3.457147 2.184695 6.518955 7.599711 6.934421 2.176605 1.093504 6.920669 8.098784 6.569598 8.789827 7.452627 8.538622 7.956995 7.459582 4.341379 2.511737 7.625230 0.000000 9.007362 7.331737 7.444653 2.627264 4.977159 3.992497 6.219887 5.010464 6.232866 5.168609 7.367678 5.254769 7.419923 2.720052 6.522701 7.522876 6.611452 7.587330 2.200519 1.094821 3.454514 2.164138 3.922455 3.448225 4.541407 2.533641 4.654004 8.359195 8.551898 8.618560 0.000000 7.457392 7.968913 4.692640 5.288736 4.347638 3.031652 4.939083 3.033385 4.290877 5.306631 6.264142 2.800211 5.098978 2.777717 6.549567 6.986766 3.923601 4.946165 2.182958 3.441319 1.093820 3.880307 2.171413 3.442878 5.331037 3.720586 2.328330 6.108742 8.041691 5.873443 4.364080 0.000000 9.891226 10.219323 5.433874 4.585714 6.738083 5.334708 7.386918 5.294720 6.620262 7.605134 8.738194 4.604809 7.240814 4.715168 8.918600 9.448596 5.471922 6.737259 3.454426 3.922557 2.172268 3.407260 1.094683 2.172877 7.439112 5.503351 3.710461 8.289954 10.513088 7.489559 5.016877 2.495312 0.000000 11.493090 10.971288 7.079534 2.646253 7.863931 6.455419 8.779899 6.753586 8.186183 8.498538 10.137734 6.159817 8.969095 5.431194 9.899972 10.665418 7.180544 8.522973 3.958774 3.450593 3.458819 2.173376 2.200815 1.093495 8.071509 5.913318 5.117887 10.050720 11.750759 9.328888 4.333384 4.360427 2.534946 0.000000 C20H10Cl3F 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 0 0 0 0 0 0 365.57140319999974 AuxInfo=1/0/N:23,21,24,18,13,20,14,12,10,16,19,17,15,22,9,6,8,5,11,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClClClFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s7;s8;s9;s6;s2s10;s11s15;s3s12;s13s17;s14;s19;s19;s4s20;s21;s22s23;s10;s14;s12;s13;s16;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2097793 0.1185207 0.0776066 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= 15576 NPrTT= 78346 LenC2= 12636 LenP2D= 39182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.01D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 263 263 263 263 263 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2246.47221978457 -2246.53326299446 -0.061043209891 -2246.71697159498 -0.183708600521 -2246.70163283605 0.015338758930 -2246.76523122159 -0.063598385540 -2246.77969888044 -0.014467658845 -2246.77999543236 -0.000296551923 -2246.78006146516 -0.000066032796 -2246.78007624445 -0.000014779298 -2246.78025196321 -0.000175718753 -2246.78025173548 0.000000227723 -2246.78025210797 -0.000000372484 -2246.78025257319 -0.000000465225 -2246.78025263793 -0.000000064740 -2246.78025263988 -0.000000001946 -2246.78025264008 -0.000000000198 -2246.78025264014 -0.000000000064 -2246.78025264018 -0.000000000040 -2246.78025264 18 2.238578557755e+03 -9.657129344919e+03 2.991531651071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769559. IVT= 264454 IEndB= 264454 NGot= 939524096 MDV= 120328958 LenX= 120328958 LenY= 120247861 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= 40470 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830515548. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 1.37D+03 2.41D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.94D+02 2.21D+00. 102 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.60D+00 1.41D-01. 102 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 3.12D-03 5.58D-03. 95 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 8.43D-07 5.11D-05. 21 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 9.69D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.93D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 527 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.384 -1.543 325.824 -5.881 11.022 109.359 824.163 30.518 681.082 -9.140 42.343 190.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3870.800S 2018-03-30T22:11:41.000+02:00 -100.72181 -100.71754 -100.71081 -24.28639 -10.00844 -9.99100 -9.98807 -9.97933 -9.95322 -9.95114 -9.94726 -9.94701 -9.94495 -9.94306 -9.94254 -9.93991 -9.93983 -9.93803 -9.93738 -9.93712 -9.93314 -9.93294 -9.93256 -9.92943 -9.20082 -9.19653 -9.18982 -7.02656 -7.02240 -7.01556 -7.01285 -7.01253 -7.00850 -7.00814 -7.00189 -7.00149 -1.11504 -0.85190 -0.82579 -0.81411 -0.80550 -0.80084 -0.76469 -0.75105 -0.72827 -0.71072 -0.70234 -0.70159 -0.67764 -0.65825 -0.62502 -0.58799 -0.57882 -0.56415 -0.56254 -0.54434 -0.51894 -0.49940 -0.48195 -0.46902 -0.46338 -0.45721 -0.45229 -0.43089 -0.42623 -0.42186 -0.41583 -0.41117 -0.40744 -0.40485 -0.39882 -0.39648 -0.38567 -0.36582 -0.36240 -0.35876 -0.35115 -0.35043 -0.34297 -0.33385 -0.33245 -0.32855 -0.32358 -0.31889 -0.29436 -0.28729 -0.28411 -0.28107 -0.27601 -0.26295 -0.25504 -0.24928 -0.24510 -0.21723 -0.21267 -0.12520 -0.08451 -0.06385 -0.05956 -0.05213 -0.04761 -0.02740 -0.02310 -0.00939 0.00426 0.03432 0.06409 0.08000 0.09044 0.09509 0.10178 0.10827 0.11264 0.11938 0.12153 0.12825 0.13327 0.13839 0.14468 0.15022 0.16283 0.17383 0.17843 0.18546 0.18683 0.20418 0.20615 0.21559 0.22616 0.23379 0.23713 0.24142 0.25227 0.25439 0.25899 0.26481 0.26810 0.27914 0.28480 0.28854 0.29831 0.30643 0.31003 0.31372 0.31568 0.32189 0.32638 0.33244 0.33858 0.34146 0.34455 0.34851 0.35357 0.36204 0.36507 0.36789 0.37138 0.37345 0.37945 0.38156 0.38209 0.38701 0.38850 0.39656 0.40072 0.40530 0.41189 0.41821 0.42276 0.43349 0.44897 0.45337 0.45773 0.47315 0.48212 0.48827 0.49045 0.49986 0.50397 0.51623 0.52158 0.52986 0.53243 0.55130 0.55869 0.56480 0.57300 0.59324 0.60030 0.60969 0.61736 0.62692 0.63705 0.64522 0.64714 0.65695 0.66821 0.67831 0.68464 0.69160 0.69486 0.70816 0.72336 0.73991 0.75279 0.77157 0.78805 0.80281 0.82376 0.84667 0.85436 0.86832 0.88604 0.88762 0.89947 0.91168 0.92371 0.93388 0.94629 0.96012 0.96384 0.97682 0.99129 1.00079 1.01762 1.02193 1.05546 1.05878 1.08075 1.09399 1.12499 1.13376 1.15700 1.15798 1.16876 1.19237 1.20831 1.21176 1.24703 1.26006 1.26450 1.27882 1.34549 1.35664 1.40677 1.43275 1.46358 1.92011 5.85646 5.86594 5.86828 5.89132 5.89906 5.89968 5.90148 5.90644 5.94720 8.79054 8.82166 8.87159 22.20973 22.36516 22.41210 22.47553 22.48640 22.51679 22.55312 22.56200 22.59847 22.60980 22.62688 22.65080 22.67214 22.69427 22.70626 22.71651 22.74582 22.75820 22.78133 22.79766 52.97871 217.68959 217.72660 217.78726 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 29 30 31 32 33 34 Cl Cl Cl F C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.037651 -0.040523 -0.053576 -0.203203 0.027790 0.317058 0.315863 0.144963 0.221443 -0.337508 -0.306715 -0.315674 -0.418948 -0.414421 -0.134547 -0.273762 -0.156690 -0.248355 0.437149 -0.533635 -0.425934 0.329911 -0.192624 -0.383266 0.267705 0.233409 0.301290 0.283213 0.280937 0.260061 0.268514 0.281753 0.241916 0.264053 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 21 22 23 24 Cl Cl Cl F C C C C C C C C C C C C C C C C C C C C -0.037651 -0.040523 -0.053576 -0.203203 0.027790 0.317058 0.315863 0.144963 0.221443 -0.069803 -0.306715 -0.014384 -0.135735 -0.181012 -0.134547 0.007175 -0.156690 0.011707 0.437149 -0.265121 -0.144181 0.329911 0.049293 -0.119213 0.00000 -2.84133719e-01 -1.69949958e-02 4.92899118e-01 4.20384329e+02 -1.54254548e+00 3.25823660e+02 -5.88109280e+00 1.10224579e+01 1.09359261e+02 -5.6427 -2.4301 -1.5864 -0.0021 -0.0021 -0.0018 22.4826 27.7931 47.2589 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4670 27.7788 47.2567 64.5495 77.7092 108.1051 126.3552 141.6597 147.2860 172.0366 189.3248 205.2830 232.3279 235.1849 255.8089 262.8669 300.7228 361.7799 375.5398 377.3161 401.5902 409.4520 421.6536 443.2606 470.6727 499.6213 520.3377 543.9707 556.0889 563.5316 566.4832 581.4926 619.4422 636.7646 681.4272 691.9834 696.1291 726.9286 760.2921 765.9531 787.0319 796.5188 810.2922 827.1102 854.8340 857.8124 876.3084 887.4344 894.0352 921.0676 937.3594 959.7885 962.3463 984.5465 987.1610 1000.9810 1070.2012 1081.3487 1083.2253 1100.8704 1136.5825 1153.4500 1166.5531 1179.4908 1222.2616 1245.5822 1254.5767 1281.1222 1296.9448 1335.1567 1356.6618 1367.6912 1388.4177 1417.1594 1422.8585 1427.5607 1434.2324 1467.1724 1478.2868 1557.4597 1570.5341 1579.0771 1598.8086 1603.1445 1612.1400 1640.1527 3083.3764 3147.8994 3160.3368 3161.8206 3167.1358 3168.1233 3183.4381 3186.0853 3186.3750 3188.9766 13.1430 10.4378 9.0602 5.7757 6.9197 15.8741 8.2520 7.8021 6.2193 15.6387 4.5663 11.4849 6.7382 6.8133 8.7785 9.5878 4.0956 6.9786 6.0378 12.0530 8.4312 4.8677 4.3927 3.0748 3.8798 8.6497 5.0628 5.7439 7.3799 4.0095 5.2022 4.9587 6.2925 4.6583 4.2487 5.3591 4.0185 4.2469 5.0124 4.8848 6.1785 1.5761 6.6033 1.4270 1.5261 1.4412 1.4698 1.5580 1.5350 1.3685 3.7146 5.7458 1.3812 2.2520 2.2192 5.6019 2.1716 1.6317 1.9735 2.3664 1.6043 1.7654 2.5293 1.1653 2.3640 2.0598 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