Gaussian 09 GINC-KIMIK2065 CBGUSER 000228373 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.0612999999998 0 1 AuxInfo=1/0/N:10,8,9,18,16,6,7,11,12,17,19,14,15,13,2,1,5,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:36ClClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s3s11;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12879.inp" -scrdir="/scratch/" chk=000228373.chk nprocshared=4 mem=3GB #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 000228373 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 16 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 15 19 12 13 13 6 7 11 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 32 33 14 15 16 17 18 34 19 35 19 36 1.7114 1.7208 1.4627 1.3799 1.2076 1.5014 1.5006 1.497 1.5374 1.1115 1.1117 1.5382 1.1117 1.1111 1.5337 1.1049 1.1085 1.5336 1.1087 1.1048 1.1055 1.1063 1.5344 1.1128 1.111 1.1052 1.1024 1.4832 1.4045 1.4071 1.3988 1.3945 1.0964 1.3957 1.0921 1.3993 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 12 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 5 5 5 12 12 30 3 3 3 11 11 32 3 3 4 13 13 15 1 1 14 14 14 18 15 15 19 16 16 19 2 2 17 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 7 11 11 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 4 14 14 15 16 16 14 17 17 18 34 34 19 35 35 19 36 36 17 18 18 117.7336 111.1588 110.7141 111.067 109.7264 112.6771 107.8822 109.9391 109.6761 106.8516 109.6674 107.8019 112.7166 109.408 109.8908 107.2657 111.0336 109.6361 109.3765 110.5848 109.616 106.4825 111.1613 109.2869 109.6291 109.5602 110.5779 106.5077 109.9008 110.1806 110.1717 110.1682 110.1986 106.1616 106.3235 114.0646 111.267 109.9588 109.1613 106.0336 108.942 101.4594 109.1377 112.8417 112.9242 110.8584 121.5981 109.2892 129.1119 120.6382 120.3258 119.0346 120.1953 118.4797 121.3239 120.6104 119.0887 120.3007 118.0412 120.827 121.1318 118.806 120.6376 120.5564 118.8285 118.9882 122.1833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 13 13 13 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 3 3 4 4 13 13 16 16 13 13 15 15 1 1 14 14 14 14 34 34 15 15 35 35 16 16 36 36 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 32 33 4 14 8 20 21 8 20 21 9 22 23 9 22 23 12 30 31 12 30 31 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 3 32 33 3 32 33 3 32 33 15 16 15 16 1 17 1 17 18 34 18 34 19 35 19 35 19 36 19 36 2 18 2 18 2 17 2 17 77.6104 -163.1588 -46.1003 -0.8474 178.8404 59.9954 -62.8558 179.4375 -176.0562 61.0926 -56.6142 -59.8468 -178.8849 62.9268 176.4056 57.3676 -60.8208 92.1618 -29.1923 -149.0875 -143.8372 94.8087 -25.0865 -57.495 -179.985 63.6038 66.9606 -55.5294 -171.9406 -175.8315 61.6785 -54.7327 57.3353 -63.7165 179.8972 175.3791 54.3273 -62.059 -67.0969 171.8513 55.465 55.1934 176.7748 -66.4203 177.132 -61.2866 55.5184 -65.7645 55.8169 172.6219 -55.1546 -176.7435 66.4429 65.7365 -55.8523 -172.6659 -177.1669 61.2443 -55.5693 170.4841 58.6153 -68.0848 -65.5706 -177.4394 55.8605 50.3595 -61.5093 171.7906 162.9798 -17.4605 -17.3629 162.1967 -1.0415 179.3411 179.3932 -0.2241 -179.2766 0.878 0.29 -179.5553 -179.6165 0.4561 0.0072 -179.9202 -0.1381 179.8962 179.7054 -0.2603 -179.8964 0.1518 0.0307 -179.9211 179.9611 -0.0872 -0.0732 179.8785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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= 12246 NPrTT= 60479 LenC2= 9849 LenP2D= 30733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00249 0.00353 0.00500 0.00545 0.00762 0.00787 0.01345 0.01711 0.01943 0.02015 0.02076 0.02089 0.02113 0.02121 0.02126 0.02129 0.02135 0.02140 0.02882 0.03989 0.04275 0.04430 0.04824 0.04900 0.04986 0.05169 0.05511 0.05593 0.05651 0.05845 0.06164 0.06422 0.06601 0.07906 0.07933 0.07979 0.08417 0.08734 0.08903 0.09159 0.09216 0.11645 0.11963 0.12360 0.12532 0.13974 0.15607 0.15981 0.15997 0.16037 0.16085 0.18181 0.19041 0.21124 0.22140 0.22715 0.23196 0.24645 0.24987 0.25069 0.25203 0.27092 0.27445 0.27810 0.28311 0.28349 0.28900 0.29235 0.30804 0.31696 0.32051 0.32427 0.32431 0.32449 0.32504 0.32516 0.32708 0.32737 0.32774 0.32993 0.33042 0.33119 0.33149 0.33172 0.33281 0.33784 0.34054 0.34168 0.34690 0.34790 0.35752 0.38244 0.39606 0.42294 0.43949 0.45792 0.46033 0.48556 0.51763 0.53162 0.98566 RFO step: Lambda=-2.93900121D-08. 1 2 0.00119304 0.00000080 0.00000036 0.00000007 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 A61 A62 A63 A64 A65 A66 A67 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 D93 D94 D95 D96 3.42627 3.43160 2.82086 2.65400 2.36668 2.81139 2.80675 2.79560 2.91242 2.12047 2.08777 2.91659 2.09021 2.12128 2.92125 2.09175 2.09221 2.92145 2.09249 2.09218 2.09070 2.09770 2.91324 2.10784 2.08867 2.07877 2.08449 2.83017 2.68895 2.69375 2.66746 2.65670 2.06358 2.65619 2.06439 2.66262 2.06519 2.02292 1.94831 1.96597 1.98794 1.93673 1.92896 1.90180 1.90446 1.92600 1.86463 1.93328 1.89205 1.94213 1.92072 1.90018 1.87462 1.92928 1.90838 1.90008 1.93170 1.91361 1.87985 1.93365 1.89610 1.90866 1.91119 1.93270 1.88040 1.92258 1.93024 1.90710 1.92811 1.90790 1.86692 1.90818 1.96456 1.90736 1.90833 1.90060 1.87368 1.92871 1.82712 1.89943 1.93861 1.93888 1.92772 2.13829 1.93120 2.21361 2.15648 2.08005 2.04664 2.15071 2.01014 2.12230 2.13385 2.05367 2.09567 2.07320 2.09819 2.11179 2.06399 2.11121 2.10799 2.07254 2.08427 2.12637 1.52418 -2.67049 -0.60928 0.02277 -3.13169 1.03271 -1.08251 -3.12638 -2.98826 1.17971 -0.86416 -1.02806 -3.13710 1.08832 3.00445 0.89541 -1.16235 1.49501 -0.62941 -2.70949 -2.54647 1.61230 -0.46778 -0.98710 -3.11788 1.11583 1.14247 -0.98831 -3.03779 -3.09697 1.05543 -0.99404 0.98364 -1.11646 3.11870 3.07560 0.97550 -1.07252 -1.15731 3.02577 0.97775 0.94466 3.08107 -1.15153 3.06168 -1.08509 0.96549 -1.15017 0.98625 3.03683 -0.94457 -3.08223 1.15113 1.14652 -0.99115 -3.04096 -3.06556 1.07997 -0.96985 -3.07519 1.18803 -0.96505 -0.91721 -2.93717 1.19293 1.12512 -0.89484 -3.04792 3.05192 -0.09537 -0.10323 3.03266 -0.01813 3.13269 3.12906 -0.00331 -3.13067 0.00882 0.00558 -3.13811 -3.13393 0.00674 -0.00086 3.13981 -0.00354 3.13826 3.14020 -0.00119 -3.14017 0.00308 0.00235 -3.13758 -3.14085 -0.00094 0.00054 3.14045 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00007 -0.00010 -0.00011 -0.00048 -0.00053 -0.00057 -0.00033 -0.00037 -0.00041 -0.00046 -0.00050 -0.00055 -0.00012 -0.00011 -0.00005 -0.00004 -0.00004 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 3.42625 3.43160 2.82081 2.65402 2.36666 2.81155 2.80696 2.79569 2.91239 2.12047 2.08775 2.91655 2.09020 2.12127 2.92121 2.09175 2.09221 2.92144 2.09250 2.09218 2.09070 2.09771 2.91318 2.10794 2.08866 2.07878 2.08449 2.83028 2.68897 2.69372 2.66745 2.65670 2.06358 2.65621 2.06442 2.66266 2.06520 2.02305 1.94812 1.96586 1.98748 1.93674 1.92888 1.90179 1.90446 1.92598 1.86472 1.93329 1.89194 1.94202 1.92075 1.90027 1.87472 1.92928 1.90832 1.90009 1.93177 1.91362 1.87982 1.93367 1.89609 1.90861 1.91119 1.93277 1.88037 1.92252 1.93028 1.90709 1.92813 1.90790 1.86691 1.90849 1.96457 1.90723 1.90824 1.90050 1.87366 1.92844 1.82725 1.89947 1.93869 1.93896 1.92766 2.13846 1.93108 2.21357 2.15645 2.08002 2.04670 2.15073 2.01020 2.12223 2.13383 2.05370 2.09566 2.07328 2.09814 2.11176 2.06402 2.11120 2.10796 2.07257 2.08431 2.12630 1.52545 -2.66919 -0.60795 0.02233 -3.13207 1.03277 -1.08241 -3.12634 -2.98909 1.17891 -0.86502 -1.02811 -3.13712 1.08831 3.00513 0.89612 -1.16163 1.49409 -0.63044 -2.71041 -2.54817 1.61049 -0.46948 -0.98726 -3.11808 1.11570 1.14223 -0.98859 -3.03800 -3.09712 1.05525 -0.99416 0.98377 -1.11634 3.11890 3.07561 0.97551 -1.07244 -1.15711 3.02598 0.97802 0.94473 3.08116 -1.15142 3.06172 -1.08503 0.96557 -1.15012 0.98631 3.03691 -0.94464 -3.08234 1.15102 1.14645 -0.99125 -3.04107 -3.06562 1.07986 -0.96996 -3.07568 1.18751 -0.96562 -0.91754 -2.93754 1.19252 1.12466 -0.89534 -3.04846 3.05180 -0.09548 -0.10329 3.03262 -0.01817 3.13269 3.12901 -0.00332 -3.13066 0.00881 0.00560 -3.13811 -3.13389 0.00680 -0.00087 3.13983 -0.00356 3.13826 3.14020 -0.00117 -3.14018 0.00308 0.00232 -3.13760 -3.14084 -0.00092 0.00053 3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.004729 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.148699e-08 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 15 19 12 13 13 6 7 11 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 32 33 14 15 16 17 18 34 19 35 19 36 1.8131 1.8159 1.4927 1.4044 1.2524 1.4877 1.4853 1.4794 1.5412 1.1221 1.1048 1.5434 1.1061 1.1225 1.5459 1.1069 1.1071 1.546 1.1073 1.1071 1.1063 1.1101 1.5416 1.1154 1.1053 1.1 1.1031 1.4977 1.4229 1.4255 1.4116 1.4059 1.092 1.4056 1.0924 1.409 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 12 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 5 5 5 12 12 30 3 3 3 11 11 32 3 3 4 13 13 15 1 1 14 14 14 18 15 15 19 16 16 19 2 2 17 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 7 11 11 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 4 14 14 15 16 16 14 17 17 18 34 34 19 35 35 19 36 36 17 18 18 115.9047 111.6302 112.6417 113.9004 110.9664 110.5211 108.965 109.1175 110.3518 106.8354 110.7688 108.4066 111.2757 110.0492 108.8724 107.4078 110.5395 109.3422 108.8664 110.6785 109.642 107.7077 110.7901 108.6384 109.358 109.5032 110.7356 107.7392 110.1556 110.5943 109.2688 110.4726 109.3144 106.9665 109.3304 112.5611 109.2836 109.3393 108.8962 107.3542 110.5069 104.6864 108.8295 111.0744 111.0898 110.4501 122.5151 110.6496 126.8306 123.5571 119.178 117.2641 123.2266 115.1724 121.599 122.2606 117.6664 120.0729 118.7856 120.2174 120.9969 118.2578 120.9633 120.7789 118.7478 119.4201 121.832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 13 13 13 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 3 3 4 4 13 13 16 16 13 13 15 15 1 1 14 14 14 14 34 34 15 15 35 35 16 16 36 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 32 33 4 14 8 20 21 8 20 21 9 22 23 9 22 23 12 30 31 12 30 31 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 3 32 33 3 32 33 3 32 33 15 16 15 16 1 17 1 17 18 34 18 34 19 35 19 35 19 36 19 36 2 18 2 18 2 17 2 87.329 -153.0076 -34.9092 1.3045 -179.4328 59.1699 -62.0231 -179.1282 -171.2144 67.5926 -49.5125 -58.9035 -179.7426 62.3563 172.1426 51.3035 -66.5976 85.6578 -36.0623 -155.2423 -145.9019 92.378 -26.802 -56.5566 -178.6413 63.9324 65.4585 -56.6261 -174.0525 -177.4436 60.4718 -56.9546 56.3582 -63.9687 178.6884 176.2188 55.8918 -61.4511 -66.3092 173.3638 56.021 54.125 176.5323 -65.9777 175.4213 -62.1713 55.3187 -65.8996 56.5077 173.9977 -54.12 -176.599 65.9551 65.6905 -56.7885 -174.2344 -175.6434 61.8775 -55.5683 -176.1955 68.0692 -55.2933 -52.5523 -168.2876 68.3499 64.4649 -51.2704 -174.6329 174.862 -5.4645 -5.9148 173.7586 -1.0389 179.4898 179.2819 -0.1895 -179.3743 0.5056 0.3196 -179.8005 -179.5609 0.3864 -0.0495 179.8978 -0.2027 179.809 179.9202 -0.0681 -179.9187 0.1767 0.1344 -179.7702 -179.9576 -0.0536 0.0307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0612999999998 AuxInfo=1/0/N:10,8,9,18,16,6,7,11,12,17,19,14,15,13,2,1,5,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:36ClClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s3s11;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.357190 0.000000 4.362214 6.577721 0.000000 2.808563 6.813986 2.260251 0.000000 6.818087 10.129981 3.715311 4.330267 0.000000 6.943631 10.865208 4.521476 4.442351 1.501370 0.000000 7.727317 10.884540 4.775634 5.510636 1.500560 2.476324 0.000000 8.463024 12.326359 5.864138 5.925147 2.485137 1.537406 2.930979 0.000000 9.126132 12.344769 6.065978 6.774562 2.484226 2.928401 1.538193 2.511086 0.000000 9.277872 13.013391 6.634775 6.893923 2.933312 2.531489 2.534019 1.533698 1.533632 0.000000 5.461318 8.671776 2.439489 3.116443 1.497017 2.466806 2.471376 3.820954 3.824064 4.343230 0.000000 5.305337 8.038337 1.462714 2.706496 2.426259 3.216343 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9.531458 12.688805 6.192269 6.785473 2.492752 2.931703 1.543393 2.535080 0.000000 9.415817 13.163032 6.681037 6.753534 2.941380 2.537065 2.542813 1.545856 1.545967 0.000000 6.028078 8.878487 2.493429 3.351689 1.479368 2.469086 2.484951 3.824185 3.834813 4.365792 0.000000 5.574942 8.225834 1.492737 2.744911 2.464744 3.203884 3.734579 4.440725 4.850401 5.306275 1.541619 0.000000 3.255482 6.146736 1.404436 1.252393 4.494519 4.784974 5.714681 6.218622 6.982240 7.218802 3.242548 2.456111 0.000000 2.852967 4.649938 2.387247 2.461750 5.864936 6.238968 6.973928 7.697479 8.323954 8.643231 4.503566 3.769781 1.497663 0.000000 1.813104 4.093701 3.736704 3.042574 6.946405 7.112291 8.060702 8.578996 9.405328 9.578464 5.630476 5.013350 2.573654 1.422929 0.000000 4.143734 4.093099 2.691557 3.701042 6.381634 7.029416 7.360809 8.457850 8.745644 9.285725 4.966831 4.181752 2.521226 1.425473 2.432086 0.000000 2.730753 2.780022 4.853812 4.448838 8.230349 8.480518 9.279090 9.960102 10.670467 10.918254 6.857224 6.237905 3.866074 2.474282 1.411559 2.816294 0.000000 4.638521 2.792225 4.094011 4.926861 7.751682 8.407579 8.668784 9.851433 10.084270 10.656290 6.315771 5.581837 3.831079 2.479478 2.828747 1.405865 2.459700 0.000000 4.053426 1.815925 4.971600 5.201257 8.559646 9.030914 9.527605 10.509472 10.954220 11.384446 7.126733 6.451076 4.330847 2.834046 2.424667 2.416067 1.405597 1.409000 0.000000 6.718766 10.821467 4.850034 4.324538 2.154727 1.122106 2.747232 2.183377 3.350918 2.819980 2.807143 3.811871 4.966190 6.334828 7.060516 7.217700 8.410801 8.542321 9.049948 0.000000 6.193310 10.291471 4.032966 3.455084 2.121844 1.104799 3.408113 2.186359 3.935150 3.500619 2.634725 2.859458 4.163323 5.649178 6.460761 6.545251 7.857218 7.924743 8.477740 1.788238 0.000000 8.627626 11.018904 4.851110 6.006584 2.113513 3.405165 1.106090 3.934024 2.185406 3.503280 2.660765 3.802327 5.840711 6.973615 8.156862 7.145260 9.284037 8.396853 9.369424 3.746056 4.221994 0.000000 8.192246 11.249923 5.292901 5.783078 2.162418 2.760936 1.122531 3.367768 2.182416 2.830475 2.830092 4.293106 5.910146 7.095794 8.060282 7.559756 9.254590 8.815298 9.571742 2.572000 3.756187 1.796225 0.000000 8.409074 12.774974 6.484727 5.892379 3.446171 2.174980 3.933844 1.106904 3.503295 2.196220 4.632168 5.178742 6.672600 8.148194 8.889987 9.043114 10.292933 10.423519 10.966146 2.484675 2.520080 4.976366 4.176153 0.000000 8.651241 12.458272 5.832700 5.820663 2.767805 2.168997 3.355263 1.107149 2.821992 2.183131 4.082425 4.375402 6.345267 7.834251 8.798807 8.509302 10.170964 9.915074 10.648968 3.093401 2.490190 4.166390 4.056298 1.787881 0.000000 9.870544 12.840607 6.211696 7.001104 2.761542 3.346580 2.168073 2.818245 1.107299 2.181550 4.089984 4.806402 7.126092 8.476060 9.640270 8.806198 10.896968 10.154844 11.106056 4.039578 4.170028 2.477939 3.090699 3.840917 2.653617 0.000000 10.388078 13.387656 7.044184 7.723702 3.443744 3.928901 2.177291 3.504062 1.107133 2.197215 4.649070 5.777112 7.866445 9.147810 10.228592 9.503694 11.453769 10.801206 11.692440 4.159756 4.976789 2.524968 2.479476 4.358947 3.844047 1.788546 0.000000 10.401402 14.204550 7.649776 7.715856 3.938493 3.502652 3.506578 2.194731 2.193277 1.106349 5.397669 6.228737 8.209993 9.655818 10.598292 10.290204 11.950544 11.671613 12.418187 3.836056 4.351184 4.349840 3.842948 2.559964 2.508198 2.506114 2.557316 0.000000 9.360582 13.248000 7.018428 6.902767 3.370080 2.822470 2.829104 2.180468 2.181156 1.110054 4.627719 5.759591 7.425593 8.801651 9.634157 9.513664 10.959527 10.849725 11.491831 2.646261 3.831957 3.842410 2.659136 2.497914 3.094638 3.094161 2.501283 1.781287 0.000000 5.284536 8.519499 2.682741 2.874926 2.167690 2.609655 3.052285 4.119986 4.422105 4.707255 1.115418 2.181661 2.956562 4.162805 5.088578 4.849883 6.340473 6.147283 6.770964 2.523391 2.686077 3.400708 3.006208 4.732533 4.593572 4.876340 5.182585 5.790366 4.733975 0.000000 6.578927 8.789050 2.767012 4.124211 2.118993 3.379007 2.527240 4.601950 3.999365 4.848122 1.105274 2.168378 3.729941 4.746376 5.944203 4.929510 7.035585 6.191039 7.119635 3.629480 3.704589 2.257568 2.821476 5.498342 4.844277 4.244628 4.619344 5.864436 5.080263 1.789204 0.000000 6.499435 8.628859 2.066632 3.734880 2.796728 3.774986 3.884726 4.762401 4.854050 5.515595 2.192318 1.100039 3.288334 4.424597 5.761621 4.539913 6.886190 5.887804 6.916313 4.546314 3.544076 3.731256 4.647232 5.613244 4.484133 4.582849 5.746970 6.340083 6.123683 3.097936 2.464061 0.000000 5.355168 8.592201 2.123180 2.401152 2.695957 2.922375 4.147242 4.069033 5.048933 5.201970 2.194795 1.103064 2.566274 4.009713 5.086620 4.675458 6.399075 6.071135 6.790776 3.612419 2.239052 4.452904 4.706724 4.638841 3.940523 4.985441 6.073710 6.060573 5.685969 2.587306 3.093469 1.809626 0.000000 5.010888 4.961531 2.260097 3.933707 5.859437 6.687740 6.773257 8.050185 8.125702 8.799012 4.486321 3.650786 2.684360 2.161015 3.414768 1.092001 3.908193 2.169680 3.412352 6.992440 6.289889 6.444734 7.082583 8.739278 8.023753 8.100556 8.859924 9.773885 9.110760 4.601123 4.321865 3.791969 4.310699 0.000000 2.820038 2.916235 5.843966 5.139865 9.080996 9.213886 10.135202 10.685555 11.514909 11.672144 7.742224 7.175158 4.747904 3.460580 2.176707 3.908719 1.092429 3.450101 2.179601 9.067223 8.562591 10.201171 10.046599 10.934467 10.942594 11.788423 12.299304 12.703354 11.654331 7.135729 7.970080 7.879285 7.253688 5.000603 0.000000 5.730844 2.931586 4.707555 5.864012 8.307252 9.099560 9.134323 10.510561 10.543983 11.240677 6.883945 6.149458 4.700843 3.469567 3.921589 2.179839 3.448489 1.092850 2.180720 9.286977 8.676369 8.740721 9.326656 11.155816 10.523466 10.556075 11.211400 12.240948 11.476229 6.834820 6.619978 6.290601 6.740491 2.515340 4.351663 0.000000 0.8025209 0.0974076 0.0895231 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= 216 217 217 217 217 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 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= 12246 NPrTT= 60479 LenC2= 9790 LenP2D= 30461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.27D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1667.44516828641 -1667.46714920313 -0.021980916716 -1667.70646293233 -0.239313729204 -1666.55222695361 1.154235978723 -1667.68690747556 -1.134680521956 -1667.82865713924 -0.141749663674 -1667.82958850083 -0.000931361591 -1667.82994102122 -0.000352520387 -1667.83003997009 -0.000098948877 -1667.83004512032 -0.000005150224 -1667.83006721084 -0.000022090526 -1667.83006972753 -0.000002516690 -1667.83006878633 0.000000941205 -1667.83006991606 -0.000001129732 -1667.83006996752 -0.000000051458 -1667.83006996828 -0.000000000764 -1667.83006996831 -0.000000000027 -1667.83006996836 -0.000000000052 -1667.83006997 18 1.662444875627e+03 -7.137972615411e+03 2.203386143560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87655872e-01 6.89755129e-01 2.00087990e-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 35 36 17 17 8 8 7 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 1 1 1 0.005814008 -0.034721207 -0.036763491 -0.043512327 0.013770395 -0.001708697 -0.010490789 0.016155687 0.010255643 0.025326906 -0.061123274 -0.024949114 -0.003042742 0.000494031 -0.020135633 -0.001477944 0.001685082 0.013405136 0.000036852 0.002798152 0.012525187 0.000542950 -0.006368280 0.002941701 0.001832822 0.006720235 -0.000431196 0.006133019 -0.000740330 0.000555484 0.006305783 0.000746382 0.008136727 -0.001441668 0.006323096 0.002585696 -0.019211011 0.047364295 0.023723531 0.005935944 -0.002541130 0.000641908 -0.010357315 0.018588802 0.018287154 0.004661251 0.006091265 0.007578028 -0.002122059 -0.002308509 -0.003388624 0.001069902 0.005771928 0.006720007 0.022437392 -0.007160622 0.000775150 -0.000546900 0.001654087 -0.005190934 0.001460581 0.002029976 -0.002422998 0.000332094 -0.003175494 -0.000874869 -0.000555273 -0.002896160 -0.004679226 -0.000052312 -0.001829923 -0.001246500 -0.001334182 0.001149158 -0.000868978 -0.001761244 -0.001121373 -0.000428130 0.000458000 0.001339247 -0.001845049 0.000988328 0.000015005 0.000490515 -0.001530102 -0.000357142 -0.002225638 0.003101398 -0.001240663 0.001111566 0.003428034 -0.001300196 0.004434015 0.007391124 -0.003459836 -0.004068855 0.002968145 -0.001439286 -0.000689173 -0.001348742 -0.001812980 -0.002571293 -0.000169412 -0.000194320 -0.000528162 -0.001270515 0.001093903 0.000849111 0.061123274 0.012267475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1667.84924798976 -1667.84927812846 -0.000030138696 -1667.84927808316 0.000000045297 -1667.84927826015 -0.000000176992 -1667.84927827720 -0.000000017045 -1667.84927827984 -0.000000002639 -1667.84927828021 -0.000000000373 -1667.84927828024 -0.000000000027 -1667.84927828023 0.000000000009 -1667.84927828 9 1.661557394843e+03 -7.084703264127e+03 2.177223908778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722029 -100.713906 -18.810649 -18.767013 -13.990330 -10.040410 -9.995920 -9.993919 -9.956627 -9.953734 -9.945313 -9.941686 -9.940718 -9.925360 -9.918167 -9.914246 -9.890280 -9.890197 -9.888578 -9.201013 -9.192850 -7.026864 -7.019080 -7.013119 -7.012515 -7.005144 -7.003729 -1.012869 -0.936027 -0.842809 -0.841805 -0.805904 -0.770475 -0.727147 -0.713676 -0.696170 -0.678561 -0.673714 -0.609964 -0.585691 -0.569811 -0.559845 -0.544124 -0.520927 -0.491646 -0.487379 -0.456178 -0.448726 -0.444482 -0.428355 -0.416539 -0.413814 -0.411134 -0.403588 -0.397359 -0.392940 -0.382282 -0.371420 -0.367313 -0.359509 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74385 1.22399 0.97501 1.00951 1.09786 0.91882 1.80326 1.78675 1.79712 0.22684 0.22864 0.22793 0.93468 0.71896 0.84975 0.92758 0.65845 0.85857 0.74384 1.22401 0.97472 1.01021 1.09094 0.92787 1.78314 1.80167 1.80257 0.22875 0.22739 0.22758 0.67477 0.90968 0.91826 0.58144 0.93624 0.96688 1.13239 0.85930 0.94678 0.90624 1.02512 1.17891 1.21296 0.24643 0.36501 0.42113 1.13255 0.85911 0.97755 0.85868 1.24923 1.06949 1.05317 0.38425 0.26783 0.37074 1.15938 0.83092 0.82733 0.75451 0.89751 0.90416 1.21295 0.06438 0.03101 0.40291 1.17435 0.81421 0.73181 0.63164 0.90661 0.80854 0.91088 0.10100 0.08185 0.20821 1.17436 0.81422 0.73283 0.62647 0.85406 0.86410 0.90266 0.07252 0.13723 0.19384 1.17429 0.81424 0.72414 0.62220 0.85224 0.89585 0.91216 0.04932 0.15738 0.18780 1.17429 0.81423 0.72436 0.62094 0.86500 0.87785 0.91540 0.08541 0.11998 0.18729 1.17430 0.81429 0.72415 0.61397 0.89572 0.85500 0.90264 0.18050 0.06188 0.17719 1.17433 0.81420 0.73622 0.61907 0.80136 0.93897 0.89721 0.03242 0.17876 0.15186 1.17448 0.81404 0.75345 0.61577 0.65083 0.98419 0.93223 0.03597 0.19792 0.14958 1.17459 0.81387 0.80115 0.22891 0.89278 0.80708 0.75446 0.07088 0.10306 0.15491 1.17431 0.81389 0.74940 0.46906 0.88569 0.88614 0.84424 -0.07006 -0.13950 0.05751 1.17450 0.81382 0.74373 0.73420 0.92874 0.78406 0.81391 0.08970 0.03242 0.15216 1.17441 0.81397 0.75762 0.56661 0.93147 0.87108 0.79959 0.05799 0.12534 0.20872 1.17435 0.81404 0.75238 0.51037 0.90817 0.88234 0.83707 0.04417 0.08657 0.19574 1.17436 0.81410 0.75260 0.51779 0.90343 0.90040 0.82029 -0.00933 0.16884 0.17395 1.17453 0.81397 0.75600 0.63299 0.76966 0.90325 0.85444 -0.03079 0.04772 0.16448 0.51044 0.31012 0.51808 0.25983 0.51779 0.27142 0.51076 0.31806 0.51362 0.29144 0.51214 0.28361 0.51205 0.28479 0.51372 0.29341 0.51554 0.26937 0.51290 0.29711 0.51190 0.26292 0.51546 0.26872 0.51479 0.24723 0.51106 0.24969 0.50877 0.20229 0.50631 0.20705 0.51020 0.22543 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 O O N 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 H H H 0.012424 -0.029958 -0.294283 -0.222605 -0.085041 -0.369106 -0.372280 -0.389612 -0.384742 -0.399635 -0.344390 -0.308458 0.198318 0.329318 -0.267238 -0.306789 -0.205195 -0.216424 -0.086263 0.179432 0.222092 0.210790 0.171185 0.194940 0.204250 0.203160 0.192870 0.215082 0.189984 0.225177 0.215822 0.237978 0.239251 0.288943 0.286632 0.264371 0.00000 5.90421830e-01 9.62698636e-01 1.95614454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5007 2.4469 0.4972 2.9132 -121.4340 -126.9594 -125.9090 -0.5227 -2.9271 1.1532 3.3335 -2.1920 -1.1415 -0.5227 -2.9271 1.1532 193.0693 35.6855 62.0442 43.1654 -4.2652 6.5836 40.9442 6.7849 27.4338 -12.8699 -13367.0363 -1276.1481 -536.1585 135.2155 -85.8640 11.8450 -161.2173 -85.4734 -176.0415 -2367.0066 -2301.2141 -295.6573 -10.4147 -51.6640 9.7254 0 -1667.8492783 4.859E-9 1.537E-5 2.478372,-1.6296875,-0.8486845,-0.3886249,-2.1762215,0.8573454 C01 [X(C14H17Cl2N1O2)] 0.5904218 0.9626986 0.1956145 @ -0.000004178 0.000001567 -0.000003598 -0.000001043 -0.000001457 -0.000002935 0.000003622 0.000036995 -0.000013911 -0.000004515 -0.000020720 -0.000015016 -0.000017038 0.000002114 0.000037122 0.000017667 -0.000054830 -0.000010216 0.000029597 0.000046496 -0.000032328 -0.000000895 0.000014797 -0.000008246 -0.000005139 -0.000007523 -0.000000802 0.000000144 0.000000501 0.000013794 0.000002311 0.000009418 0.000023125 -0.000016594 0.000009349 0.000003971 0.000027399 -0.000019875 0.000005535 -0.000033019 0.000035518 0.000019422 0.000003389 -0.000044069 -0.000028113 0.000010102 -0.000004827 -0.000004012 0.000029880 0.000020924 0.000015875 0.000024385 -0.000008212 0.000002704 -0.000043172 0.000001345 -0.000010454 0.000002172 0.000009782 -0.000000156 0.000000554 0.000008457 0.000001569 -0.000003723 -0.000008138 0.000010157 -0.000003608 -0.000007535 0.000001791 -0.000004897 -0.000002182 0.000002175 0.000000713 -0.000002106 0.000000918 -0.000000437 0.000000729 0.000003055 -0.000004340 0.000006570 0.000004796 0.000001786 0.000001652 -0.000002461 -0.000002682 0.000001539 -0.000003095 -0.000011177 -0.000006934 -0.000014604 0.000001913 -0.000000835 -0.000000626 -0.000001565 -0.000013804 0.000008552 0.000009551 -0.000000430 -0.000001123 -0.000001058 -0.000000599 0.000001063 -0.000003613 -0.000006346 -0.000006722 -0.000002491 0.000002669 0.000002792 285.0612999999998 AuxInfo=1/0/N:10,8,9,18,16,6,7,11,12,17,19,14,15,13,2,1,5,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:36ClClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s3s11;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000228373 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0612999999998 0 1 AuxInfo=1/0/N:10,8,9,18,16,6,7,11,12,17,19,14,15,13,2,1,5,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:36ClClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s3s11;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13740.inp" -scrdir="/scratch/" chk=000228373-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228373 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 16 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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| 0.000423 0.000075 0.075291 0.028351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.304387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.0726519954 240 548 240 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 285.0612999999998 AuxInfo=1/0/N:10,8,9,18,16,6,7,11,12,17,19,14,15,13,2,1,5,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:36ClClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s3s11;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.486949 0.000000 4.645957 6.736855 0.000000 2.973541 6.994434 2.330629 0.000000 7.136461 10.327892 3.784527 4.334590 0.000000 6.925688 10.831840 4.467449 4.225793 1.487721 0.000000 8.301323 11.237903 4.919335 5.648146 1.485268 2.459343 0.000000 8.321009 12.317178 5.826889 5.617389 2.495880 1.541185 2.937971 0.000000 9.531458 12.688804 6.192269 6.785473 2.492751 2.931703 1.543393 2.535079 0.000000 9.415818 13.163032 6.681037 6.753535 2.941380 2.537065 2.542814 1.545856 1.545966 0.000000 6.028078 8.878487 2.493429 3.351689 1.479369 2.469086 2.484950 3.824185 3.834813 4.365792 0.000000 5.574943 8.225834 1.492737 2.744912 2.464744 3.203884 3.734578 4.440725 4.850401 5.306274 1.541619 0.000000 3.255482 6.146735 1.404435 1.252393 4.494519 4.784974 5.714681 6.218623 6.982240 7.218802 3.242548 2.456111 0.000000 2.852967 4.649938 2.387247 2.461750 5.864936 6.238967 6.973928 7.697479 8.323954 8.643231 4.503566 3.769780 1.497662 0.000000 1.813105 4.093701 3.736704 3.042575 6.946406 7.112291 8.060702 8.578996 9.405328 9.578464 5.630477 5.013351 2.573654 1.422929 0.000000 4.143734 4.093098 2.691557 3.701042 6.381634 7.029416 7.360809 8.457850 8.745644 9.285725 4.966831 4.181752 2.521225 1.425474 2.432086 0.000000 2.730753 2.780021 4.853812 4.448839 8.230350 8.480518 9.279091 9.960103 10.670468 10.918255 6.857225 6.237906 3.866075 2.474283 1.411559 2.816295 0.000000 4.638521 2.792224 4.094011 4.926862 7.751683 8.407579 8.668785 9.851434 10.084271 10.656291 6.315772 5.581837 3.831079 2.479479 2.828747 1.405866 2.459700 0.000000 4.053426 1.815924 4.971599 5.201257 8.559646 9.030914 9.527605 10.509473 10.954219 11.384447 7.126734 6.451076 4.330847 2.834047 2.424667 2.416067 1.405597 1.409000 0.000000 6.718766 10.821466 4.850034 4.324538 2.154726 1.122107 2.747232 2.183377 3.350918 2.819980 2.807143 3.811871 4.966190 6.334827 7.060517 7.217700 8.410801 8.542321 9.049948 0.000000 6.193311 10.291471 4.032967 3.455085 2.121845 1.104798 3.408113 2.186359 3.935149 3.500619 2.634725 2.859458 4.163323 5.649178 6.460762 6.545252 7.857219 7.924744 8.477741 1.788237 0.000000 8.627627 11.018903 4.851110 6.006584 2.113513 3.405166 1.106090 3.934024 2.185406 3.503280 2.660765 3.802326 5.840711 6.973614 8.156862 7.145260 9.284037 8.396853 9.369424 3.746056 4.221994 0.000000 8.192246 11.249922 5.292900 5.783078 2.162417 2.760936 1.122532 3.367767 2.182416 2.830475 2.830092 4.293106 5.910146 7.095793 8.060282 7.559756 9.254590 8.815299 9.571742 2.571999 3.756186 1.796225 0.000000 8.409074 12.774973 6.484727 5.892379 3.446172 2.174980 3.933845 1.106905 3.503295 2.196220 4.632168 5.178742 6.672601 8.148193 8.889987 9.043114 10.292933 10.423520 10.966146 2.484675 2.520079 4.976366 4.176153 0.000000 8.651241 12.458271 5.832700 5.820663 2.767805 2.168997 3.355263 1.107149 2.821992 2.183131 4.082425 4.375402 6.345267 7.834250 8.798807 8.509302 10.170964 9.915074 10.648968 3.093401 2.490189 4.166390 4.056298 1.787881 0.000000 9.870545 12.840607 6.211696 7.001104 2.761542 3.346581 2.168073 2.818245 1.107299 2.181550 4.089984 4.806402 7.126093 8.476059 9.640271 8.806198 10.896969 10.154844 11.106056 4.039579 4.170028 2.477939 3.090699 3.840918 2.653617 0.000000 10.388078 13.387655 7.044184 7.723702 3.443743 3.928901 2.177291 3.504061 1.107133 2.197215 4.649069 5.777111 7.866445 9.147809 10.228592 9.503694 11.453769 10.801206 11.692440 4.159755 4.976789 2.524968 2.479476 4.358947 3.844047 1.788546 0.000000 10.401402 14.204549 7.649776 7.715856 3.938492 3.502652 3.506578 2.194730 2.193277 1.106349 5.397668 6.228736 8.209993 9.655817 10.598292 10.290203 11.950544 11.671613 12.418187 3.836056 4.351184 4.349840 3.842947 2.559964 2.508198 2.506114 2.557316 0.000000 9.360582 13.247999 7.018428 6.902767 3.370080 2.822470 2.829104 2.180468 2.181156 1.110054 4.627719 5.759591 7.425593 8.801651 9.634157 9.513664 10.959528 10.849725 11.491831 2.646261 3.831957 3.842411 2.659136 2.497914 3.094639 3.094162 2.501282 1.781287 0.000000 5.284536 8.519499 2.682741 2.874927 2.167691 2.609655 3.052285 4.119986 4.422105 4.707255 1.115418 2.181661 2.956562 4.162805 5.088579 4.849883 6.340473 6.147283 6.770964 2.523391 2.686077 3.400708 3.006207 4.732532 4.593571 4.876341 5.182584 5.790366 4.733975 0.000000 6.578927 8.789049 2.767012 4.124212 2.118993 3.379008 2.527240 4.601951 3.999366 4.848123 1.105274 2.168377 3.729941 4.746375 5.944203 4.929509 7.035585 6.191039 7.119635 3.629480 3.704589 2.257568 2.821476 5.498343 4.844277 4.244628 4.619344 5.864436 5.080263 1.789204 0.000000 6.499435 8.628859 2.066632 3.734881 2.796728 3.774986 3.884725 4.762401 4.854050 5.515595 2.192318 1.100039 3.288334 4.424596 5.761621 4.539912 6.886190 5.887805 6.916313 4.546314 3.544076 3.731255 4.647231 5.613244 4.484133 4.582849 5.746970 6.340083 6.123683 3.097936 2.464061 0.000000 5.355169 8.592201 2.123180 2.401153 2.695958 2.922375 4.147242 4.069033 5.048932 5.201970 2.194796 1.103064 2.566274 4.009713 5.086621 4.675458 6.399075 6.071135 6.790777 3.612419 2.239053 4.452904 4.706724 4.638841 3.940522 4.985441 6.073710 6.060572 5.685970 2.587306 3.093470 1.809626 0.000000 5.010889 4.961531 2.260097 3.933708 5.859437 6.687739 6.773256 8.050185 8.125701 8.799012 4.486321 3.650786 2.684359 2.161016 3.414769 1.092002 3.908194 2.169681 3.412353 6.992440 6.289889 6.444733 7.082582 8.739278 8.023752 8.100556 8.859924 9.773884 9.110760 4.601123 4.321865 3.791968 4.310699 0.000000 2.820038 2.916234 5.843966 5.139864 9.080997 9.213885 10.135202 10.685555 11.514909 11.672145 7.742224 7.175158 4.747904 3.460580 2.176706 3.908718 1.092428 3.450101 2.179600 9.067223 8.562592 10.201170 10.046598 10.934467 10.942594 11.788423 12.299304 12.703354 11.654331 7.135729 7.970079 7.879284 7.253688 5.000604 0.000000 5.730844 2.931586 4.707555 5.864012 8.307252 9.099559 9.134323 10.510561 10.543983 11.240677 6.883945 6.149457 4.700843 3.469568 3.921589 2.179839 3.448489 1.092850 2.180720 9.286976 8.676370 8.740720 9.326655 11.155816 10.523465 10.556075 11.211400 12.240948 11.476229 6.834820 6.619977 6.290600 6.740491 2.515340 4.351663 0.000000 C14H17Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:10,8,9,18,16,6,7,11,12,17,19,14,15,13,2,1,5,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:36ClClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s3s11;s3s4;s13;s1s14;s14;s15;s16;s2s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8025207 0.0974076 0.0895231 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= 12246 NPrTT= 60479 LenC2= 9790 LenP2D= 30461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.27D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1667.47932732067 -1666.97711336656 0.502213954104 -1667.56468318668 -0.587569820112 -1667.82264454226 -0.257961355587 -1667.82231347935 0.000331062912 -1667.83193583064 -0.009622351287 -1667.84894255782 -0.017006727179 -1667.84912247020 -0.000179912380 -1667.84921444074 -0.000091970538 -1667.84921682660 -0.000002385863 -1667.84924643285 -0.000029606254 -1667.84924843203 -0.000001999182 -1667.84924751157 0.000000920460 -1667.84924921914 -0.000001707569 -1667.84924932356 -0.000000104421 -1667.84924932893 -0.000000005367 -1667.84924932922 -0.000000000286 -1667.84924932926 -0.000000000047 -1667.84924932928 -0.000000000015 -1667.84924933 19 1.661557482629e+03 -7.084703151968e+03 2.177223768015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.26D+02 1.15D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.48D+02 2.88D+00. 108 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.09D+00 1.55D-01. 108 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.25D-03 4.17D-03. 70 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.99D-07 3.41D-05. 11 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.71D-11 4.30D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 5.40D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 515 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.743 -14.642 183.855 -12.926 -5.621 109.617 410.910 -37.066 378.487 -33.753 -22.798 180.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2930.900S Sat Jan 6 20:01:06 2018 -100.72204 -100.71391 -18.81065 -18.76702 -13.99032 -10.04041 -9.99592 -9.99392 -9.95663 -9.95374 -9.94531 -9.94169 -9.94072 -9.92536 -9.91815 -9.91424 -9.89028 -9.89019 -9.88858 -9.20102 -9.19285 -7.02687 -7.01908 -7.01313 -7.01252 -7.00514 -7.00373 -1.01287 -0.93603 -0.84280 -0.84180 -0.80591 -0.77048 -0.72714 -0.71368 -0.69617 -0.67856 -0.67372 -0.60996 -0.58569 -0.56981 -0.55984 -0.54412 -0.52093 -0.49165 -0.48738 -0.45618 -0.44873 -0.44447 -0.42835 -0.41654 -0.41382 -0.41113 -0.40359 -0.39736 -0.39294 -0.38228 -0.37142 -0.36731 -0.35951 -0.35627 -0.34916 -0.34581 -0.33900 -0.32428 -0.31641 -0.30196 -0.29831 -0.29353 -0.28795 -0.28169 -0.27958 -0.27509 -0.27052 -0.25840 -0.24820 -0.23984 -0.22960 -0.16603 -0.10230 -0.07056 -0.04501 -0.01516 -0.00778 0.04094 0.08139 0.08661 0.09213 0.09579 0.10194 0.10528 0.10904 0.12521 0.12694 0.13035 0.13272 0.13654 0.14246 0.14995 0.15410 0.15900 0.16606 0.17069 0.17984 0.18698 0.19128 0.19839 0.20228 0.20556 0.21377 0.21552 0.22203 0.22749 0.23563 0.24122 0.24442 0.25019 0.26097 0.26963 0.27336 0.28324 0.29580 0.30130 0.30627 0.31197 0.31542 0.32290 0.32942 0.33538 0.34003 0.34410 0.35270 0.35415 0.36744 0.36872 0.37476 0.37972 0.38416 0.38551 0.39136 0.40196 0.41446 0.42008 0.42375 0.42420 0.43696 0.45359 0.46351 0.47967 0.48256 0.48670 0.49825 0.50551 0.50651 0.51241 0.53655 0.54406 0.58951 0.59374 0.59853 0.62581 0.65317 0.66318 0.67659 0.68663 0.70281 0.71543 0.72198 0.74531 0.75132 0.76599 0.78993 0.79186 0.83875 0.84904 0.85658 0.88327 0.88438 0.90205 0.91027 0.93123 0.94374 0.95143 0.96121 0.96723 0.97338 0.99561 1.01212 1.01926 1.02136 1.04838 1.08763 1.09368 1.10717 1.11993 1.13701 1.13829 1.15267 1.16495 1.18237 1.19289 1.21011 1.22381 1.23615 1.25571 1.30232 1.34516 1.38654 1.42542 1.45733 1.54608 1.70990 1.76162 5.85481 5.87106 5.88598 5.88996 5.90261 5.93044 8.77045 8.85837 22.22850 22.45942 22.47375 22.52097 22.54667 22.54855 22.58363 22.59550 22.63386 22.64240 22.66813 22.67071 22.67419 22.74687 31.54390 41.51519 41.55170 217.66740 217.77008 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 O O N 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 H H H 0.012461 -0.029978 -0.294288 -0.222572 -0.084894 -0.369077 -0.372275 -0.389608 -0.384678 -0.399761 -0.344437 -0.308445 0.198257 0.329345 -0.267320 -0.306757 -0.205263 -0.216400 -0.086234 0.179409 0.222069 0.210799 0.171129 0.194942 0.204247 0.203127 0.192853 0.215109 0.190016 0.225173 0.215848 0.237989 0.239250 0.288943 0.286660 0.264360 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 Cl Cl O O N C C C C C C C C C C C C C C 0.012461 -0.029978 -0.294288 -0.222572 -0.084894 0.032401 0.009653 0.009581 0.011302 0.005365 0.096584 0.168794 0.198257 0.329345 -0.267320 -0.017814 0.081396 0.047960 -0.086234 0.00000 -5.87063293e-01 -9.66892971e-01 -1.83524870e-01 2.75742610e+02 -1.46415261e+01 1.83854536e+02 -1.29256546e+01 -5.62097889e+00 1.09616618e+02 -4.6471 -2.3773 0.0022 0.0025 0.0028 6.7373 9.6892 20.9914 25.2652 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 8.7711 20.7685 23.6580 41.1287 72.0944 82.7584 92.7728 138.4186 161.8217 184.8564 206.2500 223.8337 242.5185 272.8186 288.7877 309.3998 324.2902 360.0799 371.9353 380.2527 395.5672 441.5754 447.4346 453.5408 515.5742 519.3093 542.5383 578.9790 655.0977 659.4122 720.0487 746.4441 757.2219 776.3094 802.9661 814.0160 838.4762 852.7295 856.5152 870.1715 900.4144 912.7728 958.5788 979.2883 994.0548 1005.7997 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1.2432 1.2885 1.2484 1.3340 1.3054 1.4290 1.4661 1.4439 3.3272 1.3950 6.5128 1.4008 1.1658 1.0918 2.2333 1.0885 1.0822 1.0902 1.0864 1.0956 8.9375 7.1273 10.7865 1.0712 1.0703 1.0690 1.0628 1.0614 1.0613 1.0883 1.0930 1.0830 1.0887 1.0703 1.1026 1.1036 1.1078 1.0897 1.0934 1.0963 0.0003 0.0014 0.0015 0.0047 0.0166 0.0193 0.0312 0.0393 0.0931 0.1957 0.1092 0.1056 0.0723 0.1828 0.2398 0.3465 0.1760 0.2238 0.2972 0.9761 0.2025 0.3710 0.3528 0.4115 0.5694 0.9318 1.0169 0.4724 1.8502 1.1743 1.2358 1.4583 1.2569 0.9619 0.6321 0.6660 0.6093 1.0061 0.6658 0.6288 1.3525 2.2633 0.7085 0.7652 1.4617 4.1597 1.3998 1.2603 1.7562 2.0228 2.9355 1.2701 1.5392 1.3844 1.0374 1.0311 1.8892 1.1562 3.1097 1.2634 1.2435 1.2490 1.1758 1.2671 1.2357 1.3685 1.3641 1.5146 1.5671 1.5612 3.6086 1.5451 7.2876 1.5994 1.4405 1.3569 2.7818 1.3683 1.3696 1.3861 1.3958 1.4187 12.7828 10.5727 16.8713 5.0531 5.0890 5.3181 5.5145 5.5732 5.5794 5.8638 5.9242 5.8880 5.9265 5.8451 6.0303 6.0716 6.3896 6.4647 6.5305 6.5888 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