Gaussian 09 GINC-KIMIK2019 CBGUSER 000236016 EM64L-G09RevD.01 16-Dec-2017 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 311.1199999999998 0 1 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,6,7,4,5,18,19,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)/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:36ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s16;s2s15s17;s12;s13;s20s21;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24732.inp" -scrdir="/scratch/" chk=000236016.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 000236016 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 35 35 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 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 R38 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 18 19 4 5 6 8 10 9 11 7 23 12 13 14 24 15 25 16 26 17 27 20 28 21 29 18 30 19 31 18 32 19 33 22 34 22 35 36 1.7262 1.7269 1.4837 1.481 1.3448 1.4047 1.4055 1.4052 1.4053 1.4712 1.0963 1.4044 1.4058 1.397 1.0902 1.3966 1.0911 1.3961 1.091 1.3965 1.0906 1.3971 1.0893 1.3965 1.0883 1.3964 1.0898 1.3967 1.0898 1.3972 1.09 1.3968 1.0898 1.3984 1.0891 1.399 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 8 3 3 9 3 3 7 6 6 12 4 4 14 5 5 15 4 4 16 5 5 17 7 7 20 7 7 21 8 8 18 9 9 19 10 10 18 11 11 19 1 1 14 2 2 15 12 12 22 13 13 22 20 20 21 3 3 3 4 4 4 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 5 6 6 8 10 10 9 11 11 7 23 23 12 13 13 14 24 24 15 25 25 16 26 26 17 27 27 20 28 28 21 29 29 18 30 30 19 31 31 18 32 32 19 33 33 14 16 16 15 17 17 22 34 34 22 35 35 21 36 36 115.2476 120.5729 124.1766 120.214 119.8885 119.8976 120.2973 119.7925 119.9074 125.8434 120.1535 114.002 121.1391 119.222 119.623 120.2942 119.9716 119.7336 120.2829 119.804 119.9108 120.2951 119.814 119.8909 120.292 119.8645 119.8434 120.0295 119.8411 120.1291 120.015 120.017 119.9673 118.7143 120.6629 120.6228 118.7063 120.6455 120.6478 118.7194 120.6774 120.6032 118.6957 120.6744 120.6298 118.9648 118.9569 122.0782 118.9519 118.9332 122.1149 120.2334 119.7909 119.9755 120.2276 119.8426 119.9297 119.8696 120.0735 120.0569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 3 3 23 23 6 6 13 13 6 6 12 12 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 7 7 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 8 10 8 10 9 11 9 11 7 23 7 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 12 13 12 13 20 28 20 28 21 29 21 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 22 34 22 34 22 35 22 35 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 21 36 21 36 20 36 20 36 126.5317 -53.4859 -54.0717 125.9106 124.3847 -55.0157 -54.9873 125.6122 179.3888 -1.0152 -1.2708 178.3252 179.7882 -0.4904 -0.1942 179.5272 -179.5852 0.4234 0.3972 -179.5942 -179.4693 1.0813 -0.0696 -179.5189 179.6988 -0.2149 0.296 -179.6177 -51.0304 130.4245 129.352 -49.1931 -178.7016 1.456 -0.1622 179.9954 179.0378 -1.2599 0.4703 -179.8273 -0.0976 179.9098 -179.8197 0.1877 -0.1358 -179.9288 179.3129 -0.48 -0.3006 179.784 179.6908 -0.2246 -0.3083 179.8209 179.6055 -0.2653 -0.1611 179.9691 179.6809 -0.189 -0.4568 179.6739 179.8407 -0.0286 -179.8804 0.1957 0.1122 -179.8117 -179.897 0.1218 -0.104 179.9148 -179.9207 0.0032 -0.0052 179.9187 -179.8812 0.1 -0.0104 179.9708 0.1772 -179.8672 -179.9532 0.0024 0.1327 -179.8229 -179.9981 0.0463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 14196 NPrTT= 71378 LenC2= 12049 LenP2D= 38157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.35D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.01020 0.01218 0.01706 0.01730 0.01804 0.01877 0.01991 0.02031 0.02043 0.02055 0.02073 0.02075 0.02082 0.02085 0.02097 0.02104 0.02106 0.02110 0.02114 0.02118 0.02119 0.02121 0.02130 0.02131 0.02132 0.02133 0.02134 0.02134 0.02135 0.02161 0.02399 0.03622 0.15721 0.15884 0.15993 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16003 0.16011 0.16012 0.16047 0.16275 0.19307 0.21837 0.21998 0.22000 0.22007 0.22590 0.23011 0.23238 0.23791 0.24053 0.24587 0.24929 0.24994 0.24998 0.25150 0.25344 0.27630 0.32873 0.33332 0.34166 0.34523 0.34687 0.34728 0.34772 0.34799 0.34821 0.34832 0.34838 0.34894 0.34923 0.34934 0.34978 0.35024 0.35108 0.35973 0.39331 0.41426 0.41628 0.41707 0.41746 0.41784 0.42790 0.44947 0.45102 0.45272 0.45450 0.45552 0.45702 0.46066 0.46131 0.46209 0.46217 0.47543 0.49442 0.57888 RFO step: Lambda=-6.26333539D-07. 1 2 3 0.00307456 0.00000423 0.00000000 0.00000196 0.00000024 0.00000024 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 R38 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 3.44602 3.44655 2.82417 2.83077 2.60996 2.69295 2.69140 2.68703 2.68651 2.78989 2.07899 2.69691 2.69553 2.66524 2.06971 2.66585 2.06839 2.66539 2.06890 2.66870 2.06982 2.66304 2.06684 2.66489 2.07366 2.66167 2.06711 2.66278 2.06687 2.66159 2.06699 2.66133 2.06674 2.67615 2.07083 2.67265 2.07063 2.07040 2.04479 2.08011 2.15737 2.11300 2.11366 2.05651 2.10664 2.11153 2.06439 2.27780 2.02363 1.98174 2.16331 2.06131 2.05682 2.12016 2.08651 2.07604 2.11630 2.08258 2.08430 2.11957 2.08686 2.07662 2.11645 2.08603 2.08068 2.10797 2.08924 2.08580 2.11780 2.07727 2.08808 2.07346 2.10774 2.10185 2.07272 2.10742 2.10304 2.07435 2.10663 2.10219 2.07172 2.10806 2.10340 2.08027 2.08076 2.12209 2.07961 2.07896 2.12459 2.10462 2.08648 2.09206 2.09499 2.09189 2.09628 2.08375 2.09930 2.10007 2.59607 -0.55099 -0.58964 2.54648 2.22565 -0.87715 -0.86969 2.31069 2.98575 -0.14850 -0.20298 2.94595 3.11415 -0.06125 -0.02215 3.08563 -3.11416 0.00952 0.02214 -3.13737 -3.11919 0.01893 -0.01536 3.12276 3.12619 -0.02390 0.02247 -3.12762 -0.46054 2.74584 2.67385 -0.40295 -3.09946 0.02158 -0.02250 3.09853 3.11249 -0.03787 0.03168 -3.11869 0.00796 3.13211 -3.10002 0.02413 -0.00012 3.13663 -3.13823 -0.00148 -0.00796 3.12828 -3.13175 0.00450 -0.01385 3.12987 3.13621 -0.00325 -0.00020 3.13317 -3.12127 0.01210 -0.01799 3.13133 3.13243 -0.00144 3.13616 0.00711 0.01195 -3.11710 -3.14000 0.00925 0.00642 -3.12751 -3.13616 -0.00711 0.01077 3.13982 -3.13631 -0.00237 0.00316 3.13709 0.01458 -3.13926 -3.11876 0.01058 -0.00558 -3.13492 3.12827 -0.00107 0.00016 0.00018 0.00008 0.00008 -0.00010 0.00001 0.00006 -0.00004 0.00000 -0.00002 -0.00003 -0.00012 0.00005 -0.00009 0.00000 -0.00004 0.00000 -0.00006 -0.00001 -0.00005 0.00000 0.00006 0.00000 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00007 0.00000 0.00005 0.00000 0.00000 -0.00016 0.00015 0.00001 0.00017 -0.00012 -0.00005 0.00008 -0.00009 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00005 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00005 0.00010 0.00028 -0.00023 -0.00004 0.00000 0.00007 -0.00001 0.00012 0.00005 -0.00011 0.00005 -0.00004 0.00004 -0.00004 0.00000 -0.00008 0.00002 -0.00007 0.00000 0.00006 0.00009 0.00001 0.00005 0.00006 0.00008 0.00006 0.00008 0.00010 0.00007 0.00008 0.00008 0.00002 0.00003 0.00007 0.00003 0.00003 -0.00032 0.00002 0.00032 0.00007 -0.00018 0.00011 0.00016 -0.00019 0.00001 -0.00012 -0.00014 0.00027 0.00009 -0.00012 0.00004 -0.00008 -0.00001 0.00010 -0.00003 0.00007 -0.00005 -0.00009 0.00006 0.00003 -0.00005 0.00007 -0.00002 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00010 -0.00004 -0.00006 0.00009 -0.00003 -0.00006 0.00011 -0.00004 -0.00007 0.00014 -0.00003 -0.00011 0.00008 0.00007 -0.00015 0.00012 0.00005 -0.00017 0.00003 -0.00008 0.00005 -0.00004 -0.00003 0.00007 -0.00002 0.00001 0.00001 0.00088 0.00060 0.00142 0.00114 -0.00025 0.00014 -0.00080 -0.00041 0.00076 0.00056 0.00131 0.00111 -0.00001 0.00025 0.00026 0.00052 0.00016 0.00033 -0.00011 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0.00069 0.00001 0.00010 0.00006 0.00015 -0.00004 -0.00044 0.00044 0.00004 -0.00017 -0.00026 0.00025 0.00016 0.00023 -0.00008 0.00057 0.00026 -0.00024 0.00007 -0.00014 0.00017 0.00040 0.00048 0.00035 0.00042 -0.00032 0.00004 0.00016 -0.00007 -0.00003 -0.00006 -0.00006 -0.00035 0.00019 -0.00023 0.00000 -0.00008 0.00001 -0.00017 -0.00004 -0.00013 -0.00001 0.00017 0.00005 -0.00009 0.00005 0.00003 0.00010 0.00002 0.00009 0.00000 0.00010 0.00003 0.00012 -0.00014 0.00003 0.00018 0.00001 0.00003 -0.00080 0.00084 -0.00006 0.00080 -0.00061 -0.00019 0.00032 -0.00040 0.00007 -0.00019 -0.00004 0.00024 0.00025 -0.00030 0.00003 0.00006 0.00026 -0.00032 -0.00007 0.00024 -0.00017 0.00005 0.00012 -0.00017 -0.00008 0.00021 -0.00012 -0.00003 0.00014 -0.00011 0.00002 -0.00012 0.00010 0.00016 -0.00006 -0.00010 0.00011 -0.00008 -0.00003 0.00012 0.00003 -0.00015 0.00012 0.00004 -0.00016 0.00010 0.00010 -0.00021 0.00017 -0.00001 -0.00016 0.00005 -0.00021 0.00015 -0.00007 -0.00005 0.00012 -0.00002 -0.00002 0.00004 0.00321 0.00400 0.00269 0.00347 -0.00321 -0.00285 -0.00268 -0.00232 0.00285 0.00073 0.00227 0.00015 0.00003 -0.00009 -0.00073 -0.00085 -0.00004 0.00004 0.00072 0.00080 -0.00003 0.00038 -0.00039 0.00002 0.00001 0.00030 0.00035 0.00064 -0.00206 -0.00161 0.00002 0.00046 -0.00011 -0.00032 -0.00057 -0.00078 0.00021 0.00027 0.00062 0.00068 0.00028 -0.00018 0.00039 -0.00007 0.00014 0.00000 -0.00027 -0.00041 -0.00026 -0.00067 -0.00034 -0.00075 -0.00008 -0.00043 -0.00037 -0.00072 0.00015 -0.00014 0.00035 0.00006 -0.00025 -0.00033 -0.00030 -0.00038 -0.00023 0.00021 0.00023 0.00067 -0.00006 0.00014 0.00008 0.00028 0.00022 -0.00022 0.00062 0.00018 0.00003 -0.00018 0.00038 0.00018 0.00024 -0.00011 0.00054 0.00019 -0.00019 0.00016 -0.00011 0.00024 3.44641 3.44703 2.82453 2.83119 2.60964 2.69298 2.69156 2.68696 2.68649 2.78983 2.07893 2.69656 2.69572 2.66502 2.06971 2.66577 2.06840 2.66522 2.06887 2.66857 2.06982 2.66322 2.06689 2.66480 2.07371 2.66170 2.06721 2.66280 2.06696 2.66159 2.06709 2.66137 2.06685 2.67601 2.07086 2.67283 2.07064 2.07043 2.04399 2.08095 2.15732 2.11381 2.11304 2.05632 2.10696 2.11112 2.06446 2.27761 2.02359 1.98198 2.16356 2.06101 2.05685 2.12022 2.08677 2.07571 2.11623 2.08282 2.08413 2.11962 2.08699 2.07644 2.11637 2.08623 2.08055 2.10795 2.08937 2.08568 2.11782 2.07715 2.08818 2.07362 2.10769 2.10174 2.07282 2.10734 2.10301 2.07446 2.10666 2.10205 2.07184 2.10810 2.10324 2.08037 2.08086 2.12188 2.07978 2.07895 2.12443 2.10467 2.08627 2.09221 2.09492 2.09184 2.09641 2.08372 2.09928 2.10011 2.59929 -0.54699 -0.58695 2.54996 2.22244 -0.88000 -0.87237 2.30837 2.98861 -0.14777 -0.20070 2.94611 3.11418 -0.06135 -0.02288 3.08478 -3.11420 0.00956 0.02286 -3.13656 -3.11921 0.01931 -0.01575 3.12278 3.12620 -0.02360 0.02282 -3.12698 -0.46261 2.74422 2.67387 -0.40249 -3.09957 0.02126 -0.02307 3.09776 3.11270 -0.03760 0.03230 -3.11801 0.00825 3.13192 -3.09963 0.02405 0.00003 3.13664 -3.13850 -0.00189 -0.00822 3.12761 -3.13209 0.00374 -0.01393 3.12944 3.13584 -0.00397 -0.00005 3.13303 -3.12092 0.01216 -0.01824 3.13100 3.13212 -0.00182 3.13593 0.00732 0.01219 -3.11642 -3.14007 0.00940 0.00649 -3.12722 -3.13594 -0.00733 0.01139 3.14000 -3.13627 -0.00255 0.00354 3.13727 0.01483 -3.13937 -3.11822 0.01077 -0.00577 -3.13476 3.12816 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000038 0.009831 0.003074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097319e-06 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 R38 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 18 19 4 5 6 8 10 9 11 7 23 12 13 14 24 15 25 16 26 17 27 20 28 21 29 18 30 19 31 18 32 19 33 22 34 22 35 36 1.8236 1.8238 1.4945 1.498 1.3811 1.425 1.4242 1.4219 1.4216 1.4763 1.1002 1.4271 1.4264 1.4104 1.0952 1.4107 1.0945 1.4105 1.0948 1.4122 1.0953 1.4092 1.0937 1.4102 1.0973 1.4085 1.0939 1.4091 1.0937 1.4085 1.0938 1.4083 1.0937 1.4162 1.0958 1.4143 1.0957 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 4 4 5 3 3 8 3 3 9 3 3 7 6 6 12 4 4 14 5 5 15 4 4 16 5 5 17 7 7 20 7 7 21 8 8 18 9 9 19 10 10 18 11 11 19 1 1 14 2 2 15 12 12 22 13 13 22 20 20 21 3 3 3 4 4 4 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 5 6 6 8 10 10 9 11 11 7 23 23 12 13 13 14 24 24 15 25 25 16 26 26 17 27 27 20 28 28 21 29 29 18 30 30 19 31 31 18 32 32 19 33 33 14 16 16 15 17 17 22 34 34 22 35 35 21 36 36 117.1579 119.1817 123.6084 121.0662 121.1038 117.8293 120.7015 120.9816 118.2808 130.5083 115.9452 113.5454 123.9487 118.1046 117.8472 121.476 119.548 118.9482 121.2552 119.3229 119.4216 121.4422 119.5685 118.9815 121.2637 119.5206 119.214 120.7779 119.7044 119.5074 121.3411 119.0187 119.6383 118.8007 120.7648 120.4269 118.7579 120.7463 120.4953 118.8513 120.7011 120.4468 118.7009 120.7832 120.5159 119.1905 119.2188 121.5869 119.1527 119.1159 121.73 120.5858 119.5465 119.8661 120.034 119.8562 120.1082 119.3898 120.2812 120.3252 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 3 3 23 23 6 6 13 13 6 6 12 12 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 7 7 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 8 10 8 10 9 11 9 11 7 23 7 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 12 13 12 13 20 28 20 28 21 29 21 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 22 34 22 34 22 35 22 35 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 21 36 21 36 20 36 20 148.7441 -31.5693 -33.7839 145.9028 127.5204 -50.2571 -49.8295 132.393 171.0711 -8.5086 -11.6296 168.7907 178.4276 -3.5096 -1.269 176.7938 -178.4279 0.5457 1.2686 -179.7578 -178.7162 1.0846 -0.8799 178.9209 179.1174 -1.3694 1.2874 -179.1994 -26.3873 157.3249 153.2005 -23.0874 -177.5858 1.2362 -1.2891 177.5329 178.3325 -2.17 1.8149 -178.6876 0.4563 179.4565 -177.6178 1.3824 -0.0066 179.7159 -179.8073 -0.0847 -0.4563 179.2371 -179.4358 0.2576 -0.7938 179.3284 179.6916 -0.1862 -0.0114 179.5173 -178.8358 0.693 -1.0307 179.4119 179.4748 -0.0825 179.6886 0.4072 0.6849 -178.5965 -179.909 0.5302 0.3678 -179.1931 -179.6886 -0.4074 0.6172 179.8984 -179.6971 -0.1361 0.1811 179.7421 0.8355 -179.8664 -178.6918 0.6064 -0.3196 -179.6175 179.2367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 311.1199999999998 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,6,7,4,5,18,19,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)/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:36ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s16;s2s15s17;s12;s13;s20s21;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.094247 0.000000 5.986445 5.983853 0.000000 4.502741 6.744159 1.483719 0.000000 6.753941 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1.421641 3.696575 4.322303 4.249971 2.440986 3.271165 0.000000 9.235657 6.277347 3.213838 4.644424 3.214271 2.563122 1.427144 5.259717 3.262844 5.727384 4.063311 0.000000 9.163899 8.225284 3.794563 4.942501 4.507551 2.489648 1.426415 5.235423 4.482771 6.127665 5.722269 2.444016 0.000000 2.795455 9.188658 3.842478 2.473623 4.983647 4.366083 5.787571 1.410386 6.173125 2.827050 5.238685 6.668499 6.550195 0.000000 9.006542 2.795664 3.838995 4.886241 2.468497 4.518276 4.549156 6.230239 1.410708 4.919649 2.827863 4.118105 5.649797 7.330530 0.000000 2.795814 7.822774 3.841979 2.472566 4.386319 4.896835 6.332612 2.825948 5.361113 1.410465 4.474718 7.045885 7.288296 2.458819 6.245760 0.000000 8.050544 2.794517 3.842683 4.454881 2.469672 4.916796 5.306688 5.640836 2.828736 4.378665 1.412215 4.778147 6.681729 6.560209 2.460929 5.503693 0.000000 1.823553 8.981854 4.327397 2.833105 5.193254 5.136348 6.605444 2.426340 6.300368 2.427003 5.312765 7.428064 7.448840 1.408497 7.316956 1.408452 6.484208 0.000000 8.987054 1.823837 4.324258 5.170127 2.826463 5.225074 5.377976 6.475089 2.426586 5.072574 2.426508 4.780826 6.628919 7.476467 1.409085 6.290896 1.408316 7.378786 0.000000 10.619916 6.862579 4.608802 6.042653 4.518102 3.842624 2.465950 6.603475 4.309672 7.121331 5.295601 1.409221 2.815149 8.012492 4.914058 8.447493 5.799499 8.817564 5.611408 0.000000 10.561160 8.677412 5.034318 6.278148 5.514850 3.799402 2.473025 6.589578 5.292337 7.448831 6.655746 2.827401 1.410201 7.919447 6.251163 8.652787 7.446626 8.838653 7.249178 2.443685 0.000000 11.231236 8.063816 5.370643 6.750230 5.524678 4.334468 2.860097 7.186565 5.223711 7.885822 6.481861 2.454043 2.446515 8.574326 5.934141 9.172654 7.070822 9.456090 6.808222 1.416160 1.414306 0.000000 6.534601 8.059132 2.108892 2.615722 3.493022 1.100156 2.165088 2.661078 4.136376 3.898240 4.595558 3.451036 2.638610 3.926332 5.532395 4.857018 5.886967 4.846431 6.253694 4.599582 4.032446 4.841555 0.000000 4.959437 8.658622 2.756705 2.183965 4.127144 2.740233 3.963684 1.095241 5.291596 3.436230 4.637149 4.850026 4.689503 2.164273 6.566168 3.920538 6.048100 3.415442 6.862471 6.103876 5.984316 6.600252 2.265724 0.000000 8.320322 4.964759 2.743221 3.949810 2.178132 2.957061 3.007891 5.168436 1.094544 4.322835 3.433946 3.205513 3.864987 6.363531 2.169131 5.692530 3.923260 6.561895 3.418734 4.135738 4.663369 4.781773 3.826325 5.385437 0.000000 4.960165 5.844468 2.756049 2.183098 2.684449 4.017295 5.227269 3.436643 3.382532 1.094816 2.929505 5.719294 6.314658 3.921811 4.139542 2.164358 3.782210 3.416028 4.292407 7.067202 7.557439 7.890194 4.411888 4.348443 3.820853 0.000000 6.353271 4.963330 2.752562 2.910368 2.180656 3.924193 4.718865 3.788313 3.436060 3.124543 1.095303 4.549624 6.119497 4.645129 3.923143 4.117137 2.168858 4.766110 3.417959 5.824999 7.121962 7.003304 4.669184 4.180613 4.342670 3.090483 0.000000 8.922258 5.477413 2.984254 4.367013 2.640249 2.807146 2.186301 5.091490 2.895545 5.338314 3.185293 1.093727 3.439876 6.463825 3.588851 6.661303 3.823397 7.123045 3.977702 2.168049 3.920843 3.440003 3.817944 4.803159 3.211086 5.270394 3.665356 0.000000 8.778466 8.948542 4.006564 4.902682 4.962097 2.676572 2.181144 5.038586 5.005350 6.063097 6.238231 3.439005 1.097332 6.236448 6.271742 7.095914 7.300411 7.149952 7.292361 3.912437 2.173318 3.438581 2.392529 4.506792 4.296690 6.349469 6.568134 4.349281 0.000000 2.924745 10.193153 4.723315 3.465682 5.939339 5.047111 6.391150 2.182669 7.148546 3.920768 6.177989 7.304480 7.031229 1.093869 8.335443 3.447159 7.515968 2.177376 8.474989 8.591727 8.366803 9.075293 4.460836 2.500206 7.301990 5.015517 5.510575 7.158823 6.648491 0.000000 9.894856 2.925791 4.719078 5.803395 3.460870 5.233770 5.086298 7.153132 2.182655 5.804369 3.921532 4.640208 6.002422 8.258889 1.093738 7.113129 3.449108 8.221372 2.178525 5.203026 6.443261 6.086331 6.217172 7.471870 2.507579 4.969372 5.016780 4.279524 6.627501 9.268646 0.000000 2.925706 7.933459 4.722228 3.464176 5.040569 5.842128 7.244836 3.919729 5.877139 2.182010 5.013241 7.906456 8.210273 3.447339 6.593019 1.093802 5.836861 2.177491 6.561352 9.299317 9.560121 10.054089 5.855766 5.014261 6.242582 2.499447 4.721732 7.475081 8.021141 4.346468 7.400801 0.000000 8.316666 2.924518 4.723989 5.155014 3.462030 5.832331 6.246687 6.230000 3.922384 4.984049 2.184349 5.643729 7.646170 7.023402 3.449334 5.936870 1.093669 6.879886 2.177994 6.614912 8.389211 7.942253 6.766874 6.653723 5.016900 4.442544 2.506587 4.619157 8.279642 7.935778 4.348341 6.183711 0.000000 11.321424 6.594200 5.307922 6.742783 4.974859 4.729141 3.454251 7.355995 4.725572 7.753069 5.521825 2.170211 3.910861 8.756071 5.049874 9.094640 5.801102 9.519549 5.567332 1.095836 3.437590 2.179898 5.561420 6.883219 4.723925 7.627154 6.066231 2.488337 5.008092 9.351525 5.291769 9.908163 6.505371 0.000000 11.219895 9.672482 5.952257 7.111628 6.517860 4.663661 3.461171 7.331570 6.248636 8.277754 7.704069 3.923105 2.174342 8.601873 7.209433 9.427241 8.508710 9.550844 8.269410 3.439474 1.095728 2.180744 4.711445 6.692954 5.522883 8.416369 8.162454 5.016507 2.498341 8.980018 7.321470 10.335218 9.466361 4.347039 0.000000 12.322350 8.674275 6.452883 7.842168 6.531040 5.429930 3.955699 8.268586 6.143342 8.967663 7.433827 3.446051 3.441000 9.653646 6.713953 10.263194 7.915806 10.549538 7.571229 2.184168 2.182968 1.095607 5.913257 7.653536 5.698707 8.941645 7.976014 4.342343 4.344935 10.129803 6.754371 11.136557 8.751530 2.514336 2.517144 0.000000 0.2528759 0.1373298 0.0926487 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= 245 245 245 246 248 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 71378 LenC2= 11932 LenP2D= 37606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.06D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 243 243 243 243 243 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1689.04391071174 -1689.14202737044 -0.098116658698 -1689.33101224848 -0.188984878039 -1688.78689078168 0.544121466805 -1689.33145321422 -0.544562432549 -1689.39690545315 -0.065452238927 -1689.39689980538 0.000005647767 -1689.39695843144 -0.000058626053 -1689.39696241559 -0.000003984147 -1689.39705182528 -0.000089409692 -1689.39705182521 0.000000000068 -1689.39705189190 -0.000000066689 -1689.39705224704 -0.000000355145 -1689.39705227599 -0.000000028951 -1689.39705227655 -0.000000000558 -1689.39705227656 -0.000000000007 -1689.39705227659 -0.000000000033 -1689.39705228 17 1.683931095286e+03 -7.579724914351e+03 2.402829102466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.66716121e-01 5.67355697e-01 4.79827133e-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 29 30 31 32 33 34 35 36 17 17 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 1 1 1 1 0.046028657 -0.002647070 -0.001255369 -0.021449189 -0.040473357 -0.000751363 0.013690967 -0.012756437 -0.003478633 -0.010376753 0.003379662 -0.002464790 0.000276658 0.008872772 0.003636120 -0.008171686 0.019839251 0.001715002 0.008838131 -0.000629941 -0.001349653 -0.000755340 0.005323689 -0.003395555 -0.002875490 0.002546671 0.005081690 -0.001965827 -0.005851112 0.003429791 0.005606890 -0.000135070 -0.003522137 -0.001246863 -0.004976861 -0.005282469 0.001416657 0.004600816 0.002058158 0.001548352 0.004906714 -0.005391374 -0.003683343 0.001537548 0.006574927 0.000128902 -0.004724442 0.006211930 0.003150791 -0.002368784 -0.006591547 -0.021534268 0.001718992 0.000025208 0.009657199 0.018847978 0.000461475 -0.005197772 -0.005307334 -0.007739686 -0.004034950 0.006507331 0.008127073 -0.010784638 0.001927470 0.000832740 0.005112525 -0.000748633 0.003336525 -0.002264257 0.001387066 -0.002140291 -0.000037658 0.001317642 0.001622025 -0.001471523 -0.001450599 0.001645156 0.002182496 0.000718357 -0.001973634 0.001772337 -0.001476876 -0.002710768 0.003903338 0.002127869 0.003204010 0.002370928 0.000936166 -0.001798884 -0.001904826 -0.001558612 0.001777525 0.002134640 -0.001119916 0.001651763 -0.000122492 -0.002410310 -0.001857994 -0.002820444 -0.001740547 -0.003223719 -0.001984854 0.002857040 0.003411611 -0.005137293 0.001022866 0.000125136 0.046028657 0.008242817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1689.41603351880 -1689.41618468098 -0.000151162179 -1689.41618415575 0.000000525233 -1689.41632332135 -0.000139165601 -1689.41632292228 0.000000399069 -1689.41632356157 -0.000000639296 -1689.41632380561 -0.000000244035 -1689.41632385223 -0.000000046619 -1689.41632385317 -0.000000000938 -1689.41632385341 -0.000000000242 -1689.41632385338 0.000000000032 -1689.41632385341 -0.000000000036 -1689.41632385 12 1.682727497970e+03 -7.500845745162e+03 2.363967434889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 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 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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 H 1S 2S 24 H 1S 2S 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 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97458 1.01039 1.08782 0.92811 1.78185 1.80314 1.80255 0.22891 0.22739 0.22777 0.65748 0.92719 0.91605 0.56476 0.97254 0.97743 0.74383 1.22402 0.97459 1.01038 1.08801 0.92744 1.79846 1.78602 1.80306 0.22794 0.22868 0.22745 0.86544 0.70970 0.92552 0.89355 0.64670 0.97300 1.17435 0.81382 0.74929 0.42340 0.89373 0.91331 0.78771 -0.10451 -0.15868 0.22831 1.17437 0.81383 0.75043 0.48654 0.90323 0.88729 0.80514 -0.10319 -0.12015 0.10330 1.17435 0.81381 0.74717 0.50454 0.84270 0.88664 0.87024 0.07574 -0.05909 -0.10419 1.17437 0.81386 0.74605 0.61891 0.90866 0.92892 0.77023 0.08574 0.14437 0.27213 1.17438 0.81390 0.75526 0.43552 0.90105 0.87588 0.81815 -0.14461 -0.08023 0.04129 1.17439 0.81397 0.75200 0.56302 0.91883 0.88662 0.80377 0.07635 0.19630 0.21438 1.17440 0.81393 0.75321 0.56200 0.82019 0.90354 0.88214 0.14957 0.12021 0.20781 1.17439 0.81396 0.75286 0.56722 0.91708 0.89948 0.79252 0.04629 0.18567 0.22783 1.17439 0.81396 0.75203 0.56327 0.84399 0.88594 0.87809 0.21523 0.06576 0.19793 1.17439 0.81395 0.75340 0.56263 0.90926 0.88363 0.81498 0.04381 0.19867 0.21256 1.17440 0.81402 0.75244 0.55667 0.92584 0.87094 0.81050 0.11100 0.16079 0.22625 1.17438 0.81407 0.75184 0.53195 0.92012 0.89016 0.80760 0.02006 0.11090 0.19868 1.17438 0.81408 0.75239 0.52639 0.85099 0.88923 0.87806 0.21076 0.00070 0.10721 1.17438 0.81407 0.75268 0.52533 0.92339 0.89109 0.80385 0.03300 0.10541 0.19035 1.17438 0.81408 0.75228 0.52569 0.82859 0.91093 0.87840 0.08993 0.11639 0.11685 1.17451 0.81397 0.75058 0.65503 0.74755 0.92753 0.85401 -0.04415 0.05342 0.18716 1.17452 0.81398 0.74986 0.66522 0.84194 0.77115 0.91525 0.13070 -0.00061 0.06486 1.17442 0.81412 0.75510 0.52573 0.92029 0.86918 0.81513 0.07231 0.09541 0.19552 1.17441 0.81413 0.75364 0.53614 0.91067 0.88318 0.81208 0.00342 0.16974 0.18706 1.17442 0.81415 0.75541 0.54030 0.93146 0.86338 0.80436 0.14186 0.06992 0.14992 0.51536 0.25846 0.51498 0.23074 0.51407 0.21613 0.51399 0.22531 0.51405 0.22363 0.51634 0.22490 0.51626 0.25069 0.51162 0.23301 0.51132 0.23139 0.51151 0.23230 0.51142 0.23148 0.51580 0.25454 0.51607 0.25583 0.51567 0.25325 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 35 36 Cl Cl 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 H H H H -0.055814 -0.053783 0.279259 0.299228 0.248088 -0.463240 0.409407 -0.399643 -0.386994 -0.377313 -0.390592 -0.367287 -0.402844 -0.219753 -0.204189 -0.213553 -0.207529 -0.119629 -0.126860 -0.237211 -0.244471 -0.245183 0.226186 0.254285 0.269804 0.260700 0.262320 0.258764 0.233046 0.255370 0.257294 0.256187 0.257109 0.229665 0.228095 0.231080 0.00000 -6.18233631e-01 6.91781028e-01 3.53605186e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5714 1.7583 0.0899 2.3599 -149.8539 -140.9524 -138.8595 -7.2818 -2.1408 1.9215 -6.6320 2.2695 4.3625 -7.2818 -2.1408 1.9215 -228.8072 178.1031 8.0639 -0.4156 57.2604 5.9314 -30.5660 22.4436 9.9868 -15.5351 -9275.0918 -5142.4588 -492.6043 -377.6205 210.5685 -329.1437 46.6281 143.9269 -49.8629 -2226.1049 -1574.9286 -873.7045 -71.6850 -31.3614 -33.0607 0 -1689.4163239 2.975E-9 6.048E-5 -4.9307121,1.6873249,3.2433872,-5.4138429,-1.5916364,1.4285972 C01 [X(C20H14Cl2)] -0.6182336 0.691781 0.0353605 @ 0.000164412 0.000000479 -0.000010253 -0.000075712 -0.000167826 -0.000011140 -0.000066743 0.000197330 0.000041261 0.000008580 0.000086179 -0.000010002 -0.000105257 -0.000104167 0.000097748 0.000009066 -0.000019455 -0.000128119 -0.000089112 -0.000177294 -0.000006301 0.000116919 -0.000046471 0.000037098 0.000064105 -0.000030724 -0.000019463 0.000043056 -0.000061336 -0.000012423 -0.000002764 0.000024507 -0.000019386 0.000148529 0.000054401 0.000054272 -0.000050113 0.000062342 0.000023905 -0.000107269 -0.000003967 0.000033325 0.000031289 0.000035665 -0.000038084 -0.000083772 0.000006713 -0.000038016 0.000037645 0.000053888 0.000032515 -0.000151278 -0.000004200 0.000018839 0.000067185 0.000168955 0.000006432 -0.000094635 0.000080310 0.000051443 0.000054924 0.000024464 0.000017838 0.000002131 -0.000089372 -0.000048186 -0.000008066 -0.000030612 -0.000003480 0.000037255 0.000007673 -0.000027279 -0.000022884 -0.000019856 0.000010991 0.000022380 -0.000007767 -0.000018449 0.000009782 -0.000026553 0.000001668 -0.000004391 0.000009469 -0.000020580 0.000016763 0.000001006 -0.000010604 0.000009415 0.000010961 -0.000016164 -0.000005252 -0.000001927 0.000017565 0.000021036 -0.000000171 0.000023115 -0.000012182 -0.000015368 -0.000022759 0.000013226 -0.000010652 -0.000014581 0.000006153 -0.000005649 0.000010248 -0.000004423 -0.000000974 -0.000002991 311.1199999999998 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,6,7,4,5,18,19,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)/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:36ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s16;s2s15s17;s12;s13;s20s21;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000236016 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H14Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.1199999999998 0 1 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,6,7,4,5,18,19,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)/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:36ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s16;s2s15s17;s12;s13;s20s21;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12429.inp" -scrdir="/scratch/" chk=000236016-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 000236016 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 35 35 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 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| 0.000256 0.000080 0.029249 0.012783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.770914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1764.7344866505 264 608 264 84 84 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 36 36 36 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 0 0 311.1199999999998 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,6,7,4,5,18,19,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)/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:36ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s16;s2s15s17;s12;s13;s20s21;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.488799 0.000000 6.150929 6.148077 0.000000 4.656656 6.946764 1.494488 0.000000 6.972795 4.650299 1.497980 2.553651 0.000000 6.920820 7.017021 1.381131 2.480692 2.538070 0.000000 8.389331 7.037616 2.595391 3.908156 3.180773 1.476346 0.000000 4.106273 8.251463 2.542092 1.425045 3.812748 2.987685 4.395379 0.000000 8.057573 4.106606 2.537875 3.699832 1.421917 3.151873 3.354721 5.003350 0.000000 4.106962 6.710429 2.541853 1.424225 2.997526 3.715863 5.086976 2.440113 3.967508 0.000000 6.975398 4.106705 2.541156 3.108168 1.421641 3.696575 4.322303 4.249970 2.440987 3.271164 0.000000 9.235656 6.277348 3.213838 4.644424 3.214271 2.563121 1.427142 5.259716 3.262844 5.727384 4.063311 0.000000 9.163899 8.225284 3.794564 4.942501 4.507551 2.489647 1.426416 5.235423 4.482770 6.127665 5.722269 2.444015 0.000000 2.795454 9.188659 3.842478 2.473623 4.983647 4.366084 5.787571 1.410387 6.173126 2.827050 5.238684 6.668499 6.550196 0.000000 9.006541 2.795664 3.838995 4.886241 2.468497 4.518276 4.549156 6.230238 1.410708 4.919649 2.827863 4.118105 5.649797 7.330531 0.000000 2.795814 7.822773 3.841978 2.472566 4.386318 4.896835 6.332612 2.825948 5.361113 1.410465 4.474717 7.045885 7.288296 2.458819 6.245760 0.000000 8.050543 2.794517 3.842682 4.454882 2.469672 4.916796 5.306688 5.640835 2.828737 4.378665 1.412215 4.778147 6.681728 6.560209 2.460929 5.503692 0.000000 1.823552 8.981855 4.327397 2.833105 5.193254 5.136349 6.605445 2.426340 6.300369 2.427004 5.312765 7.428064 7.448841 1.408497 7.316957 1.408452 6.484208 0.000000 8.987053 1.823838 4.324258 5.170127 2.826462 5.225073 5.377976 6.475088 2.426586 5.072574 2.426508 4.780826 6.628918 7.476467 1.409084 6.290895 1.408316 7.378786 0.000000 10.619916 6.862578 4.608803 6.042653 4.518102 3.842624 2.465950 6.603475 4.309672 7.121330 5.295601 1.409221 2.815150 8.012492 4.914058 8.447493 5.799499 8.817564 5.611408 0.000000 10.561161 8.677413 5.034319 6.278149 5.514850 3.799402 2.473025 6.589579 5.292337 7.448831 6.655747 2.827401 1.410201 7.919448 6.251163 8.652788 7.446626 8.838654 7.249178 2.443686 0.000000 11.231235 8.063816 5.370644 6.750230 5.524677 4.334468 2.860096 7.186564 5.223711 7.885821 6.481861 2.454043 2.446515 8.574326 5.934141 9.172653 7.070822 9.456090 6.808222 1.416160 1.414306 0.000000 6.534600 8.059132 2.108892 2.615722 3.493021 1.100156 2.165089 2.661078 4.136376 3.898239 4.595558 3.451035 2.638611 3.926332 5.532395 4.857017 5.886967 4.846431 6.253693 4.599582 4.032447 4.841555 0.000000 4.959437 8.658622 2.756705 2.183964 4.127144 2.740234 3.963685 1.095240 5.291597 3.436230 4.637149 4.850026 4.689503 2.164273 6.566168 3.920537 6.048100 3.415442 6.862471 6.103876 5.984317 6.600252 2.265724 0.000000 8.320322 4.964759 2.743222 3.949810 2.178132 2.957061 3.007891 5.168436 1.094544 4.322835 3.433946 3.205513 3.864987 6.363531 2.169131 5.692530 3.923260 6.561895 3.418734 4.135738 4.663369 4.781773 3.826325 5.385437 0.000000 4.960165 5.844469 2.756049 2.183099 2.684450 4.017296 5.227269 3.436643 3.382532 1.094815 2.929506 5.719294 6.314658 3.921811 4.139542 2.164358 3.782211 3.416028 4.292407 7.067202 7.557440 7.890194 4.411888 4.348442 3.820853 0.000000 6.353270 4.963331 2.752562 2.910368 2.180656 3.924193 4.718865 3.788312 3.436061 3.124543 1.095303 4.549624 6.119497 4.645129 3.923143 4.117136 2.168859 4.766109 3.417959 5.824999 7.121962 7.003303 4.669183 4.180612 4.342670 3.090484 0.000000 8.922257 5.477413 2.984254 4.367013 2.640248 2.807145 2.186301 5.091489 2.895545 5.338314 3.185293 1.093727 3.439876 6.463825 3.588850 6.661303 3.823397 7.123045 3.977701 2.168048 3.920843 3.440002 3.817944 4.803159 3.211086 5.270394 3.665356 0.000000 8.778465 8.948542 4.006565 4.902683 4.962097 2.676572 2.181145 5.038586 5.005350 6.063097 6.238232 3.439004 1.097333 6.236448 6.271742 7.095914 7.300411 7.149953 7.292361 3.912438 2.173319 3.438581 2.392530 4.506792 4.296690 6.349469 6.568135 4.349281 0.000000 2.924745 10.193154 4.723315 3.465682 5.939339 5.047112 6.391150 2.182670 7.148547 3.920769 6.177989 7.304480 7.031229 1.093869 8.335443 3.447159 7.515969 2.177376 8.474990 8.591727 8.366804 9.075293 4.460836 2.500205 7.301990 5.015518 5.510575 7.158823 6.648491 0.000000 9.894856 2.925791 4.719078 5.803396 3.460870 5.233770 5.086298 7.153132 2.182655 5.804368 3.921533 4.640208 6.002422 8.258889 1.093739 7.113128 3.449107 8.221372 2.178524 5.203026 6.443262 6.086331 6.217172 7.471870 2.507579 4.969372 5.016780 4.279524 6.627502 9.268647 0.000000 2.925705 7.933460 4.722227 3.464176 5.040569 5.842127 7.244836 3.919728 5.877139 2.182010 5.013240 7.906455 8.210273 3.447338 6.593019 1.093802 5.836861 2.177491 6.561352 9.299316 9.560121 10.054088 5.855765 5.014260 6.242582 2.499447 4.721732 7.475081 8.021140 4.346468 7.400801 0.000000 8.316666 2.924518 4.723989 5.155014 3.462030 5.832331 6.246687 6.229999 3.922384 4.984048 2.184349 5.643729 7.646170 7.023402 3.449334 5.936870 1.093670 6.879886 2.177994 6.614912 8.389212 7.942253 6.766874 6.653723 5.016900 4.442544 2.506588 4.619157 8.279642 7.935779 4.348341 6.183711 0.000000 11.321424 6.594200 5.307922 6.742783 4.974859 4.729140 3.454250 7.355994 4.725572 7.753068 5.521825 2.170211 3.910861 8.756072 5.049874 9.094640 5.801101 9.519549 5.567332 1.095836 3.437590 2.179899 5.561420 6.883219 4.723925 7.627154 6.066230 2.488336 5.008093 9.351525 5.291769 9.908163 6.505371 0.000000 11.219895 9.672482 5.952257 7.111628 6.517859 4.663661 3.461171 7.331570 6.248635 8.277754 7.704069 3.923104 2.174342 8.601873 7.209433 9.427241 8.508710 9.550844 8.269409 3.439474 1.095728 2.180744 4.711445 6.692954 5.522883 8.416369 8.162454 5.016507 2.498341 8.980018 7.321470 10.335218 9.466361 4.347039 0.000000 12.322350 8.674275 6.452883 7.842167 6.531039 5.429930 3.955699 8.268586 6.143341 8.967662 7.433827 3.446051 3.441000 9.653646 6.713952 10.263193 7.915806 10.549538 7.571229 2.184168 2.182968 1.095607 5.913257 7.653537 5.698707 8.941645 7.976014 4.342343 4.344935 10.129803 6.754371 11.136556 8.751530 2.514336 2.517143 0.000000 C20H14Cl2 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 0 0 311.1199999999998 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,6,7,4,5,18,19,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)/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:36ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s16;s2s15s17;s12;s13;s20s21;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2528759 0.1373298 0.0926487 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= 14196 NPrTT= 71378 LenC2= 11932 LenP2D= 37606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.06D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 243 243 243 243 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1689.09976390996 -1689.18244276421 -0.082678854253 -1689.36419237847 -0.181749614255 -1689.35687073469 0.007321643782 -1689.40713958149 -0.050268846806 -1689.41576986759 -0.008630286094 -1689.41605706061 -0.000287193024 -1689.41612276667 -0.000065706060 -1689.41613464991 -0.000011883242 -1689.41637116807 -0.000236518157 -1689.41637174943 -0.000000581364 -1689.41637161159 0.000000137846 -1689.41637220417 -0.000000592584 -1689.41637222295 -0.000000018784 -1689.41637222489 -0.000000001933 -1689.41637222498 -0.000000000095 -1689.41637222503 -0.000000000048 -1689.41637223 17 1.682727177476e+03 -7.500845574653e+03 2.363967538301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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=621133208. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 9.44D+02 1.97D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.36D+02 2.22D+00. 108 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 9.75D-01 1.47D-01. 108 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.13D-03 3.65D-03. 89 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.51D-07 3.37D-05. 17 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.75D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.70D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 541 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.592 28.796 285.735 5.607 8.484 134.140 657.349 65.519 559.684 21.801 28.550 262.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3615.200S 2017-12-16T18:17:54.000+01:00 -100.70752 -100.70624 -9.97533 -9.97321 -9.93369 -9.93292 -9.93147 -9.92864 -9.92783 -9.92722 -9.92649 -9.92601 -9.92557 -9.92445 -9.92388 -9.92277 -9.91755 -9.91323 -9.91293 -9.91243 -9.91209 -9.91051 -9.18654 -9.18526 -7.01226 -7.01097 -6.99864 -6.99822 -6.99736 -6.99694 -0.81948 -0.81471 -0.78986 -0.77867 -0.76520 -0.73444 -0.69982 -0.69652 -0.69430 -0.68072 -0.67410 -0.64423 -0.58509 -0.57046 -0.56906 -0.55275 -0.54853 -0.53775 -0.50927 -0.48332 -0.46853 -0.44687 -0.43449 -0.43323 -0.42416 -0.41967 -0.41675 -0.40498 -0.39546 -0.39486 -0.39365 -0.38187 -0.37853 -0.36164 -0.35724 -0.35572 -0.34281 -0.33487 -0.33060 -0.32622 -0.31801 -0.30969 -0.30343 -0.30276 -0.29277 -0.27328 -0.27190 -0.26943 -0.24960 -0.24423 -0.23774 -0.23282 -0.22791 -0.19265 -0.09343 -0.06325 -0.05796 -0.05145 -0.04072 -0.03391 -0.01870 -0.01693 0.01193 0.07556 0.08580 0.08942 0.09142 0.09503 0.10128 0.11981 0.12638 0.12726 0.13378 0.13641 0.13820 0.13872 0.14653 0.14926 0.15682 0.16088 0.16238 0.17043 0.18565 0.19015 0.19804 0.20221 0.21670 0.22198 0.22298 0.23288 0.25486 0.25729 0.26446 0.27006 0.27036 0.28506 0.28942 0.29396 0.29470 0.29750 0.30487 0.31250 0.31832 0.32288 0.32428 0.32892 0.34063 0.34218 0.34489 0.34921 0.35009 0.35946 0.36236 0.36460 0.37319 0.37629 0.37794 0.38429 0.38674 0.39020 0.39527 0.40210 0.40425 0.40887 0.41662 0.41997 0.42200 0.43457 0.43519 0.43962 0.44457 0.45355 0.46274 0.47048 0.48874 0.49008 0.50012 0.50412 0.52115 0.53007 0.53966 0.55166 0.55647 0.56933 0.57735 0.58586 0.60007 0.60992 0.61675 0.62064 0.62464 0.62980 0.63920 0.64515 0.65117 0.66866 0.68398 0.68656 0.68901 0.70649 0.71488 0.71831 0.73919 0.74760 0.77067 0.78624 0.80380 0.81907 0.83651 0.87062 0.88731 0.90010 0.90787 0.91935 0.93031 0.95187 0.95866 0.96334 0.97878 0.98735 0.99021 1.01769 1.03475 1.03971 1.05562 1.07656 1.08834 1.10708 1.12595 1.15180 1.16473 1.18626 1.18918 1.19510 1.22502 1.25535 1.27161 1.34446 1.35714 1.38134 1.39214 1.46709 1.46926 1.50001 5.87078 5.87188 5.90138 5.90295 5.90616 5.90775 8.79958 8.80780 22.24442 22.37829 22.39545 22.49352 22.54320 22.54658 22.55594 22.56079 22.56555 22.59358 22.62915 22.65502 22.66639 22.68456 22.69260 22.69480 22.75482 22.76431 22.77095 22.77820 217.70104 217.70997 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 35 36 Cl Cl 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 H H H H -0.055828 -0.053758 0.279385 0.299417 0.247936 -0.463249 0.409450 -0.399625 -0.386928 -0.377513 -0.390712 -0.367288 -0.402941 -0.219775 -0.204138 -0.213517 -0.207431 -0.119631 -0.126975 -0.237238 -0.244364 -0.245188 0.226208 0.254254 0.269791 0.260739 0.262346 0.258768 0.233071 0.255369 0.257287 0.256155 0.257091 0.229682 0.228055 0.231096 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 Cl Cl C C C C C C C C C C C C C C C C C C C C -0.055828 -0.053758 0.279385 0.299417 0.247936 -0.237041 0.409450 -0.145371 -0.117137 -0.116775 -0.128365 -0.108520 -0.169870 0.035594 0.053149 0.042638 0.049659 -0.119631 -0.126975 -0.007556 -0.016309 -0.014092 0.00000 -5.31538432e-01 -7.61216397e-01 8.51115604e-03 3.67592094e+02 2.87964990e+01 2.85735079e+02 5.60663227e+00 8.48386772e+00 1.34140179e+02 0.0019 0.0022 0.0022 3.2159 5.3403 7.8487 29.1835 36.1566 39.3731 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 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|A|A|A|A|A|A 29.1361 36.1220 39.3723 43.1146 50.8929 72.1556 121.7277 129.6365 150.7073 179.6199 206.2944 221.7320 254.0345 303.8522 311.5854 320.6300 364.5524 397.5279 404.9565 409.4701 413.6330 441.2623 480.2318 500.6743 517.5559 582.9024 603.1141 609.9415 620.2999 630.5092 645.1514 687.4071 698.7318 719.0264 726.8486 742.7251 769.1211 810.8705 828.2486 831.8273 833.1984 841.0167 849.9106 886.7135 915.4912 937.3895 955.4132 958.1869 967.3732 971.2214 978.4478 987.5686 996.1890 997.5741 1000.4175 1027.6173 1071.9033 1074.3875 1085.6557 1107.3075 1112.2042 1140.7910 1173.2835 1185.2473 1189.3267 1193.7261 1230.2269 1262.5307 1292.4837 1296.1138 1322.9186 1345.3836 1355.6944 1371.4786 1389.8794 1392.8665 1399.4435 1437.5748 1471.4923 1479.8533 1483.3294 1569.1286 1571.0214 1577.5006 1589.5488 1593.7458 1606.0950 1609.6344 3088.5020 3117.5980 3129.2643 3141.3925 3142.2253 3143.1946 3146.1421 3150.1443 3158.2269 3168.9691 3170.2683 3170.6555 3172.6236 3174.3592 6.7020 5.2995 6.1186 6.1447 4.7606 3.9581 7.2686 6.7536 5.9012 6.9283 9.4226 6.7546 6.8777 4.5499 6.0694 5.5737 4.2611 8.5061 2.8685 2.9179 2.9489 6.0569 3.6615 3.4254 3.1982 6.2917 5.2482 5.3077 6.4687 6.5181 4.7362 6.5413 1.7427 3.6875 3.9658 3.3061 2.1259 2.6978 1.3064 1.5619 1.2748 1.9183 1.2862 1.4439 2.2877 1.9916 1.3471 1.4640 1.3727 1.3646 1.3909 6.0321 1.3459 3.9758 3.9797 2.2092 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