Gaussian 09 GINC-KIMIK2031 CBGUSER 000048698 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 253.64159999999987 0 1 AuxInfo=1/0/N:12,16,13,14,15,18,8,7,5,17,6,10,19,9,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s4;s5;s9s10;s2;s6;s9;s10;s13s14;s11;s15;s1s17s18;s3;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29140.inp" -scrdir="/scratch/" chk=000048698.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000048698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 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 1 1 34.9688527 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 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 3 2 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 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 (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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 7 12 4 5 20 6 9 10 21 22 8 13 8 23 24 25 26 11 14 11 15 17 27 28 29 16 30 16 31 18 32 33 19 34 19 35 1.7221 1.4861 1.4717 1.4668 1.5325 1.5455 1.1012 1.4087 1.4184 1.5125 1.098 1.0954 1.5033 1.398 1.5258 1.0987 1.0973 1.0967 1.0976 1.481 1.4065 1.4117 1.4035 1.4064 1.0959 1.0938 1.0964 1.3893 1.0869 1.3953 1.087 1.3912 1.087 1.0863 1.3978 1.0877 1.3901 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 3 3 7 2 2 2 4 4 5 3 3 6 3 3 3 10 10 21 4 4 8 2 2 2 8 8 23 6 6 6 7 7 25 4 4 11 5 5 11 9 9 10 2 2 2 27 27 28 6 6 16 9 9 16 10 10 18 13 13 14 11 11 19 15 15 19 1 1 17 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 7 12 12 4 5 20 5 20 20 6 9 9 10 21 22 21 22 22 8 13 13 8 23 24 23 24 24 7 25 26 25 26 26 11 14 14 11 15 15 10 17 17 27 28 29 28 29 29 16 30 30 16 31 31 18 32 32 14 33 33 19 34 34 19 35 35 17 18 18 109.8724 112.2553 109.0056 112.9466 111.4998 108.8187 108.768 105.8478 108.7344 120.0795 119.4165 120.435 111.4142 110.8949 110.1843 108.2822 108.2809 107.6619 120.6628 119.9022 119.3567 110.1386 110.8062 110.6662 110.4136 107.659 107.0664 112.6209 109.8951 108.1847 108.7297 109.5985 107.6938 119.4687 117.9968 122.5148 119.515 119.7475 120.7086 119.0024 123.2987 117.6988 112.1709 111.4892 110.5877 108.8259 108.1021 105.383 120.1765 120.4438 119.3789 121.3402 121.3296 117.3216 120.3584 120.418 119.2228 120.1342 119.9837 119.8799 121.2901 120.4361 118.2713 119.7003 119.3148 120.9846 119.9214 119.8649 120.2135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 7 7 7 12 12 12 3 3 3 12 12 12 3 3 3 7 7 7 2 2 5 5 20 20 2 2 2 4 4 4 20 20 20 3 3 9 9 3 3 6 6 3 3 21 21 22 22 4 4 4 13 13 13 4 4 8 8 2 2 2 23 23 23 24 24 24 4 4 14 14 4 4 11 11 5 5 15 15 5 5 11 11 9 9 10 10 6 6 30 30 9 9 31 31 10 10 32 32 11 11 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 3 3 3 3 3 7 7 7 7 7 7 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 4 5 20 4 5 20 8 23 24 8 23 24 27 28 29 27 28 29 6 9 6 9 6 9 10 21 22 10 21 22 10 21 22 8 13 8 13 11 14 11 14 11 15 11 15 11 15 7 25 26 7 25 26 16 30 16 30 6 25 26 6 25 26 6 25 26 10 17 10 17 16 31 16 31 9 17 9 17 18 32 18 32 19 34 19 34 14 33 14 33 13 33 13 33 19 35 19 35 1 18 1 18 1 17 1 17 -50.8346 -173.6738 66.3965 -172.3055 64.8552 -55.0744 66.6169 -55.8472 -174.4591 -169.9865 67.5494 -51.0625 55.3756 -66.963 176.1379 -66.5903 171.0712 54.1721 20.3118 -162.6969 144.6591 -38.3496 -98.6561 78.3352 178.2572 57.5668 -61.5339 53.0585 -67.6318 173.2675 -61.7634 177.5463 58.4455 -4.8281 178.4098 178.2116 1.4495 3.2814 -178.2914 -179.7382 -1.311 -36.2973 145.6427 85.9133 -92.1466 -157.6217 24.3183 19.1983 140.5804 -102.0911 -164.0221 -42.64 74.6885 -0.9338 178.7418 -177.7383 1.9373 -49.7128 -171.7559 70.7677 72.9824 -49.0607 -166.5371 -170.4592 67.4978 -49.9786 17.8433 -162.0237 -160.5098 19.6232 0.6892 -178.2211 179.0653 0.155 -0.0254 179.849 178.0154 -2.1101 179.6605 -0.6678 1.6241 -178.7042 -178.8431 1.7403 1.2883 -178.1283 0.3082 179.7686 -179.3709 0.0895 -0.1948 -179.6557 178.7575 -0.7034 -0.2395 179.5654 -179.9151 -0.1103 179.9028 0.0443 -0.6683 179.4732 179.5529 -0.5885 -0.2486 179.6099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 10203 LenP2D= 33584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00647 0.00822 0.01020 0.01160 0.01348 0.01427 0.01496 0.01699 0.01717 0.01898 0.02064 0.02081 0.02084 0.02119 0.02156 0.02165 0.02174 0.02188 0.02201 0.02215 0.02238 0.03299 0.03894 0.04245 0.04583 0.05197 0.05598 0.05799 0.06147 0.06554 0.07007 0.07474 0.08574 0.08954 0.09060 0.09230 0.09713 0.11525 0.15624 0.15769 0.15900 0.15989 0.15993 0.15999 0.16008 0.16009 0.16024 0.16095 0.16233 0.17910 0.19093 0.21268 0.21422 0.22232 0.22564 0.23276 0.23948 0.24827 0.25000 0.25420 0.26396 0.26706 0.28145 0.29396 0.30460 0.31287 0.32516 0.33512 0.33807 0.33889 0.33961 0.33983 0.34053 0.34074 0.34112 0.34118 0.34282 0.34570 0.35101 0.35135 0.35175 0.35236 0.35314 0.35423 0.36511 0.37740 0.38815 0.39961 0.40512 0.41570 0.43918 0.44197 0.45332 0.45487 0.45976 0.46552 0.47047 0.52372 RFO step: Lambda=-3.30087505D-08. 1 2 0.00072014 0.00000044 0.00000039 0.00000010 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.45585 2.81010 2.80675 2.79502 2.90032 2.92533 2.13053 2.67699 2.70283 2.87019 2.09586 2.08472 2.87174 2.67756 2.90098 2.11817 2.08837 2.09186 2.09310 2.81154 2.68045 2.69845 2.66840 2.68414 2.11616 2.08344 2.08595 2.66461 2.07291 2.66347 2.06924 2.67181 2.07151 2.06998 2.65269 2.06612 2.65953 2.06635 1.94133 1.96488 1.94187 1.96196 1.95551 1.91405 1.89037 1.86897 1.86866 2.12773 2.05996 2.09539 1.92064 1.88252 1.93792 1.93685 1.91116 1.87431 2.09430 2.08708 2.10176 1.91915 1.94682 1.88805 1.91747 1.91835 1.87320 1.94365 1.92442 1.90814 1.92087 1.89410 1.87092 2.08082 2.08152 2.12056 2.07005 2.12524 2.08789 2.07258 2.13029 2.08020 1.97323 1.93698 1.90278 1.88683 1.88724 1.87357 2.10630 2.08064 2.09623 2.10534 2.09470 2.08269 2.11970 2.08475 2.07874 2.09062 2.09814 2.09437 2.08696 2.10822 2.08777 2.05799 2.11672 2.10841 2.07348 2.07621 2.13346 -0.81131 -2.94497 1.26569 -3.00434 1.14518 -0.92734 1.16865 -0.96312 -3.01941 -2.90876 1.24265 -0.81363 0.99327 -1.13025 3.09286 -1.19947 2.96020 0.90012 0.25666 -2.90086 2.42678 -0.73074 -1.84654 1.27912 -3.09785 1.07018 -0.97900 1.01137 -1.10378 3.13023 -0.99870 -3.11385 1.12016 -0.04178 3.10931 3.11606 -0.01604 0.04999 -3.11679 -3.10722 0.00918 -0.66603 2.47864 1.41628 -1.72223 -2.80078 0.34389 0.36267 2.50028 -1.73023 -2.78849 -0.65088 1.40179 0.00965 -3.13707 -3.12241 0.01406 -0.90974 -3.04939 1.19146 1.23936 -0.90030 -2.94263 -2.98638 1.15715 -0.88519 0.36435 -2.79364 -2.75148 0.37373 0.00425 -3.10440 3.12006 0.01141 -0.02965 3.12785 3.10893 -0.01676 3.14105 -0.00130 0.00257 -3.13979 -3.10712 0.05810 0.01802 -3.09995 0.00371 3.13437 -3.13272 -0.00206 -0.01068 -3.14137 3.09819 -0.03249 0.01020 3.13953 -3.13063 -0.00130 -3.13799 -0.00516 -0.01975 3.11308 3.12386 -0.00896 -0.00554 -3.13835 0.00001 0.00005 0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 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 0.00000 -0.00010 0.00009 0.00002 0.00007 -0.00005 -0.00004 0.00012 0.00001 0.00003 -0.00002 0.00005 0.00002 0.00001 0.00002 0.00000 0.00009 0.00004 0.00002 0.00005 0.00004 0.00005 0.00003 0.00001 0.00000 0.00010 -0.00001 0.00002 0.00007 0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00010 0.00002 0.00015 0.00004 -0.00014 0.00003 0.00002 -0.00003 0.00004 -0.00008 0.00002 0.00008 -0.00007 -0.00001 -0.00001 -0.00009 0.00004 0.00011 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00003 0.00001 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0.00003 -0.00001 0.00002 0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00004 -0.00001 -0.00002 -0.00004 0.00006 0.00014 0.00016 0.00012 0.00034 0.00036 0.00032 -0.00002 -0.00001 0.00002 -0.00019 -0.00018 -0.00015 0.00063 0.00072 0.00062 0.00078 0.00087 0.00077 -0.00010 -0.00002 -0.00013 -0.00005 -0.00009 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00002 0.00007 0.00000 0.00001 0.00006 0.00001 -0.00006 -0.00007 -0.00013 -0.00001 0.00009 0.00007 0.00016 0.00012 0.00003 0.00013 0.00005 0.00005 -0.00003 0.00008 0.00010 0.00008 0.00014 0.00017 0.00015 0.00003 0.00005 -0.00003 -0.00002 -0.00008 -0.00010 -0.00010 -0.00010 -0.00012 -0.00012 -0.00012 -0.00014 -0.00013 0.00014 -0.00004 0.00004 -0.00014 -0.00009 -0.00010 0.00001 0.00000 -0.00019 -0.00001 -0.00010 0.00007 0.00004 0.00007 -0.00005 -0.00002 0.00013 0.00012 -0.00005 -0.00006 0.00004 0.00006 0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00007 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00004 -0.00004 0.00014 0.00007 0.00012 -0.00008 -0.00004 0.00009 -0.00002 0.00000 -0.00008 0.00003 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00007 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00001 0.00000 0.00002 0.00008 0.00001 0.00013 -0.00001 -0.00025 0.00003 0.00000 -0.00004 0.00003 -0.00008 0.00005 0.00013 -0.00009 -0.00004 0.00000 -0.00008 0.00007 0.00010 0.00001 -0.00010 -0.00005 0.00002 0.00003 0.00006 -0.00001 -0.00012 -0.00001 0.00009 -0.00002 -0.00006 0.00001 0.00005 0.00008 -0.00001 -0.00006 0.00000 0.00004 -0.00004 0.00003 0.00005 -0.00008 -0.00002 -0.00003 0.00004 -0.00009 -0.00001 -0.00003 -0.00005 0.00002 0.00018 0.00000 -0.00006 0.00006 -0.00002 -0.00007 0.00008 0.00008 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00008 -0.00005 0.00002 0.00002 -0.00004 0.00063 0.00056 0.00052 0.00087 0.00080 0.00076 -0.00030 -0.00032 -0.00022 -0.00040 -0.00043 -0.00033 0.00139 0.00154 0.00134 0.00142 0.00157 0.00137 -0.00038 -0.00034 -0.00033 -0.00029 -0.00029 -0.00026 0.00011 0.00004 0.00017 0.00004 -0.00002 0.00011 0.00010 0.00003 0.00016 -0.00020 -0.00027 -0.00024 -0.00031 0.00025 0.00026 0.00029 0.00030 0.00030 0.00021 0.00026 0.00017 0.00020 0.00012 0.00049 0.00055 0.00052 0.00057 0.00063 0.00059 0.00012 0.00014 0.00004 0.00006 -0.00026 -0.00028 -0.00024 -0.00024 -0.00026 -0.00022 -0.00021 -0.00023 -0.00019 0.00005 -0.00024 0.00004 -0.00025 -0.00010 -0.00003 -0.00009 -0.00002 -0.00032 -0.00004 -0.00023 0.00005 0.00004 0.00003 -0.00005 -0.00006 0.00027 0.00031 -0.00002 0.00002 0.00009 0.00010 0.00006 0.00008 -0.00010 -0.00011 -0.00016 -0.00017 0.00002 0.00007 0.00003 0.00008 -0.00003 -0.00001 -0.00007 -0.00004 0.00003 0.00001 -0.00002 -0.00004 3.45581 2.81023 2.80683 2.79515 2.90023 2.92529 2.13062 2.67697 2.70284 2.87011 2.09589 2.08474 2.87174 2.67757 2.90092 2.11823 2.08839 2.09187 2.09312 2.81155 2.68046 2.69847 2.66840 2.68409 2.11623 2.08340 2.08595 2.66463 2.07292 2.66346 2.06925 2.67175 2.07154 2.06998 2.65270 2.06615 2.65961 2.06636 1.94146 1.96487 1.94162 1.96199 1.95551 1.91401 1.89040 1.86888 1.86871 2.12787 2.05986 2.09535 1.92064 1.88244 1.93799 1.93695 1.91117 1.87421 2.09426 2.08710 2.10179 1.91921 1.94680 1.88793 1.91747 1.91844 1.87319 1.94359 1.92443 1.90819 1.92094 1.89408 1.87086 2.08083 2.08156 2.12051 2.07008 2.12530 2.08781 2.07256 2.13027 2.08024 1.97314 1.93697 1.90276 1.88678 1.88726 1.87375 2.10631 2.08058 2.09628 2.10532 2.09463 2.08277 2.11978 2.08473 2.07868 2.09061 2.09813 2.09439 2.08698 2.10822 2.08775 2.05797 2.11679 2.10836 2.07350 2.07623 2.13342 -0.81068 -2.94440 1.26621 -3.00347 1.14599 -0.92658 1.16836 -0.96345 -3.01962 -2.90916 1.24222 -0.81396 0.99467 -1.12871 3.09420 -1.19804 2.96176 0.90149 0.25628 -2.90120 2.42645 -0.73104 -1.84683 1.27887 -3.09774 1.07022 -0.97883 1.01142 -1.10381 3.13033 -0.99860 -3.11382 1.12031 -0.04197 3.10903 3.11583 -0.01635 0.05025 -3.11653 -3.10693 0.00948 -0.66573 2.47886 1.41654 -1.72206 -2.80058 0.34400 0.36317 2.50084 -1.72972 -2.78792 -0.65025 1.40238 0.00976 -3.13693 -3.12237 0.01412 -0.91000 -3.04968 1.19122 1.23912 -0.90056 -2.94285 -2.98659 1.15691 -0.88538 0.36439 -2.79387 -2.75144 0.37348 0.00415 -3.10444 3.11997 0.01138 -0.02998 3.12781 3.10869 -0.01671 3.14109 -0.00127 0.00252 -3.13984 -3.10685 0.05841 0.01800 -3.09992 0.00379 3.13446 -3.13266 -0.00199 -0.01078 -3.14147 3.09803 -0.03266 0.01022 3.13960 -3.13060 -0.00122 -3.13802 -0.00517 -0.01981 3.11304 3.12389 -0.00895 -0.00555 -3.13839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.005183 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.500173e-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 R38 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 7 12 4 5 20 6 9 10 21 22 8 13 8 23 24 25 26 11 14 11 15 17 27 28 29 16 30 16 31 18 32 33 19 34 19 35 1.8288 1.487 1.4853 1.4791 1.5348 1.548 1.1274 1.4166 1.4303 1.5188 1.1091 1.1032 1.5197 1.4169 1.5351 1.1209 1.1051 1.107 1.1076 1.4878 1.4184 1.428 1.4121 1.4204 1.1198 1.1025 1.1038 1.4101 1.0969 1.4095 1.095 1.4139 1.0962 1.0954 1.4037 1.0933 1.4074 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 3 3 7 2 2 2 4 4 5 3 3 6 3 3 3 10 10 21 4 4 8 2 2 2 8 8 23 6 6 6 7 7 25 4 4 11 5 5 11 9 9 10 2 2 2 27 27 28 6 6 16 9 9 16 10 10 18 13 13 14 11 11 19 15 15 19 1 1 17 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 7 12 12 4 5 20 5 20 20 6 9 9 10 21 22 21 22 22 8 13 13 8 23 24 23 24 24 7 25 26 25 26 26 11 14 14 11 15 15 10 17 17 27 28 29 28 29 29 16 30 30 16 31 31 18 32 32 14 33 33 19 34 34 19 35 35 17 18 18 111.23 112.5795 111.261 112.412 112.0425 109.667 108.3103 107.0839 107.0661 121.9102 118.0267 120.0568 110.0444 107.8605 111.0345 110.9735 109.5014 107.39 119.9948 119.5811 120.4219 109.9591 111.5443 108.177 109.8631 109.9132 107.3267 111.3632 110.2611 109.3284 110.0575 108.5238 107.1959 119.2224 119.2624 121.4989 118.6051 121.7675 119.6271 118.7499 122.0569 119.1866 113.058 110.9811 109.0214 108.1074 108.1308 107.3476 120.6822 119.2122 120.105 120.6269 120.0174 119.3292 121.4499 119.4473 119.1028 119.7837 120.2148 119.9986 119.5738 120.792 119.6205 117.9142 121.2788 120.8032 118.8017 118.9581 122.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 7 7 7 12 12 12 3 3 3 12 12 12 3 3 3 7 7 7 2 2 5 5 20 20 2 2 2 4 4 4 20 20 20 3 3 9 9 3 3 6 6 3 3 21 21 22 22 4 4 4 13 13 13 4 4 8 8 2 2 2 23 23 23 24 24 24 4 4 14 14 4 4 11 11 5 5 15 15 5 5 11 11 9 9 10 10 6 6 30 30 9 9 31 31 10 10 32 32 11 11 34 34 15 15 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 3 3 3 3 3 7 7 7 7 7 7 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 4 5 20 4 5 20 8 23 24 8 23 24 27 28 29 27 28 29 6 9 6 9 6 9 10 21 22 10 21 22 10 21 22 8 13 8 13 11 14 11 14 11 15 11 15 11 15 7 25 26 7 25 26 16 30 16 30 6 25 26 6 25 26 6 25 26 10 17 10 17 16 31 16 31 9 17 9 17 18 32 18 32 19 34 19 34 14 33 14 33 13 33 13 33 19 35 19 35 1 18 1 18 1 17 1 -46.4844 -168.7343 72.5189 -172.1361 65.614 -53.1328 66.9589 -55.1829 -172.9992 -166.6596 71.1986 -46.6177 56.9105 -64.7584 177.2079 -68.7244 169.6067 51.573 14.7056 -166.2072 139.0442 -41.8685 -105.7989 73.2884 -177.4937 61.3167 -56.0924 57.9475 -63.2421 179.3488 -57.221 -178.4106 64.1803 -2.3937 178.1501 178.5372 -0.919 2.8645 -178.5787 -178.0307 0.5261 -38.1607 142.0157 81.147 -98.6766 -160.4731 19.7034 20.7797 143.2557 -99.1351 -159.7688 -37.2927 80.3165 0.5527 -179.7406 -178.9012 0.8055 -52.1241 -174.7173 68.2656 71.0099 -51.5833 -168.6004 -171.1072 66.2996 -50.7175 20.8754 -160.0635 -157.6479 21.4131 0.2432 -177.8693 178.766 0.6535 -1.6991 179.2124 178.1283 -0.9602 179.969 -0.0748 0.1472 -179.8965 -178.0246 3.3292 1.0324 -177.6138 0.2124 179.5859 -179.4916 -0.1182 -0.6121 -179.987 177.5132 -1.8616 0.5844 179.882 -179.372 -0.0744 -179.7936 -0.2957 -1.1313 178.3665 178.9839 -0.5132 -0.3172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-27.1892 -15.9850 -3.2923 -30.0235 -2.9735 -9.8469 7.9299 -5903.3224 -1991.2735 -247.3096 -218.5397 -88.8920 -135.9083 -2.9451 -44.5034 -3.1913 -1240.2453 -1059.5338 -433.5356 -5.7701 -22.2638 -34.0715 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 0 253.64159999999987 AuxInfo=1/0/N:12,16,13,14,15,18,8,7,5,17,6,10,19,9,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s4;s5;s9s10;s2;s6;s9;s10;s13s14;s11;s15;s1s17s18;s3;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.291997 0.000000 6.822235 1.487039 0.000000 6.577578 2.511403 1.534781 0.000000 6.156976 2.517037 1.548018 2.498946 0.000000 7.777521 2.874635 2.580857 1.416605 3.734659 0.000000 9.108383 1.485270 2.452932 2.834968 3.829164 2.523018 0.000000 9.106872 2.473715 2.988115 2.543334 4.288256 1.519658 1.535131 0.000000 5.331325 3.814319 2.542477 1.430278 2.871162 2.466186 4.252648 3.858738 0.000000 4.638431 3.842490 2.512961 2.908387 1.518840 4.308852 4.961301 5.239776 2.509255 0.000000 4.119296 4.331239 2.879109 2.517343 2.534303 3.819205 5.115789 5.059098 1.487804 1.427957 0.000000 8.857149 1.479063 2.467369 3.832412 3.042008 4.324986 2.446804 3.785854 5.003643 4.394272 5.200625 0.000000 7.925556 4.287373 3.872231 2.448695 4.858713 1.416905 3.825484 2.549037 2.832506 5.144442 4.319921 5.741819 0.000000 5.578364 4.960458 3.848559 2.457843 4.238237 2.833183 5.122850 4.352675 1.418432 3.785800 2.535893 6.264670 2.439095 0.000000 4.104755 4.977501 3.756073 4.312906 2.561058 5.718472 6.194064 6.607396 3.805701 1.412055 2.454902 5.219132 6.529762 4.962191 0.000000 6.945784 5.153655 4.369757 2.835823 5.065405 2.456589 4.956188 3.848346 2.456720 4.940639 3.827146 6.575811 1.410051 1.409450 6.218972 0.000000 2.790771 5.720814 4.247640 3.804709 3.838296 4.994190 6.442481 6.332173 2.544471 2.456571 1.420387 6.522817 5.229908 3.016307 2.818776 4.416972 0.000000 2.795934 6.231770 4.895782 5.182036 3.864725 6.570624 7.336526 7.633558 4.342940 2.464995 2.855873 6.544659 7.172991 5.235894 1.413859 6.608006 2.461477 0.000000 1.828755 6.509156 5.057556 4.943412 4.328402 6.234263 7.408439 7.481775 3.818925 2.809755 2.440515 7.073723 6.586965 4.402802 2.417171 5.808760 1.403744 1.407360 0.000000 6.590535 2.147292 1.127428 2.154834 2.166067 3.185948 2.818076 3.584019 2.900797 2.699962 3.011043 2.679309 4.393742 4.197447 3.750222 4.802417 4.189771 4.764365 4.909636 0.000000 6.638966 2.757101 2.163227 2.733305 1.109080 3.745667 4.053688 4.260443 3.115687 2.177804 3.000305 3.444612 4.777655 4.304615 3.155996 5.012105 4.297617 4.410912 4.838148 3.078107 0.000000 6.619941 2.763497 2.199844 3.474186 1.103188 4.640778 4.194692 4.952495 3.928296 2.154671 3.423358 2.708577 5.857609 5.317306 2.663017 6.141835 4.592580 4.065208 4.820651 2.535770 1.782819 0.000000 8.952238 2.164516 2.699823 3.069987 4.198750 2.870887 1.120888 2.186852 4.361793 5.116758 5.167270 2.825097 4.063098 5.216396 6.296425 5.097176 6.378596 7.334739 7.336263 2.605775 4.666694 4.529784 0.000000 10.153134 2.109833 3.394494 3.898529 4.621260 3.473460 1.105118 2.175674 5.325651 5.883828 6.158448 2.571743 4.688736 6.174157 7.052979 5.915156 7.506997 8.263593 8.427477 3.749098 4.753800 4.814494 1.793183 0.000000 9.808985 3.433103 3.941511 3.382874 5.326021 2.167908 2.178902 1.106964 4.582971 6.188937 5.871967 4.610055 2.723837 4.853725 7.562359 4.102542 7.053448 8.520498 8.265609 4.352678 5.352507 5.981475 2.469857 2.557691 0.000000 9.638894 2.774420 3.496929 3.120256 4.531477 2.156478 2.159591 1.107618 4.375053 5.613379 5.542264 4.033649 2.989158 4.822351 6.959982 4.269745 6.858398 8.051872 7.974567 4.304957 4.238545 5.165087 3.086778 2.433894 1.782457 0.000000 8.718225 2.176935 2.755980 4.146624 3.445872 4.724618 2.824129 4.276776 5.223676 4.549124 5.312258 1.119824 6.115095 6.506868 5.262807 6.885046 6.521836 6.491833 7.009190 2.482412 4.119337 3.044279 2.748295 3.025293 4.964204 4.753474 0.000000 8.615376 2.137971 2.777862 4.228352 2.742680 4.930039 3.405642 4.578385 5.216606 4.111911 5.160375 1.102511 6.323503 6.547409 4.723940 7.020129 6.445889 6.107246 6.819730 3.085025 3.068354 2.093405 3.854017 3.562334 5.505711 4.687626 1.799159 0.000000 9.949598 2.114312 3.412297 4.617390 4.037564 4.837981 2.619452 3.970907 5.893237 5.449165 6.222049 1.103839 6.228734 7.071829 6.282111 7.217211 7.571568 7.626396 8.159643 3.683757 4.261459 3.700859 3.113839 2.256363 4.671466 4.058225 1.800497 1.777563 0.000000 8.970663 4.913021 4.752192 3.438639 5.817006 2.174393 4.192285 2.744600 3.929432 6.210563 5.416761 6.348332 1.096938 3.434548 7.604951 2.177880 6.305591 8.269264 7.672350 5.273926 5.672858 6.774584 4.451949 4.876561 2.539438 3.042819 6.750978 7.013485 6.680083 0.000000 4.921456 5.936819 4.723929 3.453169 4.879915 3.927625 6.187439 5.446831 2.182877 4.127065 2.762248 7.179845 3.427219 1.094994 5.085134 2.167372 2.713373 5.071110 4.032668 4.995022 4.947524 5.932665 6.244199 7.247989 5.930501 5.886570 7.384593 7.373632 8.039701 4.333646 0.000000 4.965474 5.096653 4.107104 4.950044 2.771134 6.326157 6.436883 7.024454 4.679462 2.171981 3.446849 5.056696 7.272577 5.913255 1.096196 7.102039 3.914959 2.169858 3.411258 4.121025 3.311212 2.437417 6.596517 7.173716 8.023575 7.300722 5.118266 4.373232 6.066603 8.317201 6.112214 0.000000 7.382171 6.219671 5.465076 3.931204 6.120673 3.448653 5.937061 4.725476 3.447670 5.906152 4.708548 7.653283 2.177768 2.174911 7.123500 1.095384 5.076713 7.381036 6.454280 5.872844 6.019878 7.206695 6.056655 6.850626 4.817740 5.079818 7.961173 8.106369 8.262614 2.511505 2.493675 8.047982 0.000000 2.899564 6.346156 4.895878 4.161788 4.723022 5.142705 6.870206 6.577825 2.789105 3.455343 2.191555 7.272913 5.096400 2.743104 3.911578 4.073425 1.093346 3.441619 2.164033 4.818814 5.124475 5.558290 6.744446 7.964386 7.171051 7.150418 7.253502 7.309108 8.289406 6.111805 2.147980 5.007666 4.542314 0.000000 2.928306 7.135314 5.859833 6.249116 4.750315 7.646076 8.294484 8.669021 5.436371 3.459088 3.949304 7.299937 8.266095 6.304441 2.190900 7.686018 3.449573 1.093465 2.180009 5.681301 5.275921 4.769935 8.279393 9.182439 9.568575 9.070696 7.202797 6.767744 8.368907 9.362224 6.076199 2.514863 8.433961 4.337585 0.000000 0.6390345 0.2144955 0.1654202 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= 221 221 221 221 222 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 10190 LenP2D= 33459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.46D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 221 221 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.86347973504 -1170.96425375424 -0.100774019201 -1171.14235081763 -0.178097063394 -1171.14269151999 -0.000340702363 -1171.16135947065 -0.018667950654 -1171.16197561518 -0.000616144534 -1171.16202379163 -0.000048176445 -1171.16203753745 -0.000013745825 -1171.16191374423 0.000123793219 -1171.16191379259 -0.000000048359 -1171.16191415119 -0.000000358602 -1171.16191455929 -0.000000408100 -1171.16191458257 -0.000000023278 -1171.16191458338 -0.000000000809 -1171.16191458367 -0.000000000296 -1171.16191458367 0.000000000005 -1171.16191458370 -0.000000000030 -1171.16191458 17 1.167087678982e+03 -5.694516815196e+03 1.881422917812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02087319e+00 -5.26592425e-01 1.80956258e-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 17 7 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 1 1 0.040815656 0.019936104 0.009602023 -0.002971247 0.001283659 -0.004252457 0.002549089 0.003300812 -0.017305851 -0.006992615 -0.008383944 0.002450122 0.001571442 0.001092229 0.006963061 -0.000668770 -0.005944798 -0.002781470 -0.004932602 0.007545310 -0.009766000 -0.000445071 -0.001591259 0.003910990 0.002026555 -0.002895982 -0.001003954 -0.009163924 -0.010815353 -0.002683954 -0.000807100 0.000185512 0.001775858 0.000872563 -0.004941106 -0.010025814 -0.006680432 0.004958804 0.000706781 0.009495779 0.005402014 0.000354667 -0.007328608 0.000850115 0.000666762 0.004192445 0.009364714 -0.001059580 0.001328963 0.011953111 0.001783376 0.013469900 -0.012754453 -0.002164915 -0.032901521 -0.007532994 -0.006163326 0.005967195 -0.004984976 0.013817003 -0.007541669 0.001108738 -0.005233321 -0.000694322 -0.005608584 -0.000487798 0.001971321 0.001365784 0.014013518 -0.002208305 -0.006617515 -0.001639519 -0.005197478 0.004520802 0.002377368 -0.003954361 -0.001835272 -0.004888589 0.003582400 -0.004125572 0.013940533 0.005697504 -0.002378456 -0.002381052 -0.005963612 0.001462624 -0.000426188 -0.006827514 0.001720765 0.000288605 0.006951622 0.000015301 -0.000598951 -0.001643858 -0.005525668 -0.000962088 0.000765426 0.006283661 -0.000596597 -0.000422604 0.004950007 0.001277369 0.006087752 -0.001364135 0.000493386 0.040815656 0.007901091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1171.17347724310 -1171.17348570974 -0.000008466642 -1171.17348564908 0.000000060656 -1171.17348574922 -0.000000100142 -1171.17348575626 -0.000000007039 -1171.17348575773 -0.000000001470 -1171.17348575783 -0.000000000094 -1171.17348575783 -0.000000000001 -1171.17348576 8 1.166167923467e+03 -5.666892879509e+03 1.868141371893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PX 6PY 6PZ 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 0.74383 1.22403 0.97459 1.01032 1.08680 0.92888 1.78680 1.79945 1.80134 0.22861 0.22764 0.22800 0.71961 0.88043 0.89917 0.66384 0.90422 0.96250 1.15941 0.83083 0.82937 0.78285 0.90432 0.89580 1.20463 0.07057 0.04566 0.38745 1.17435 0.81395 0.72384 0.63140 0.81661 0.86902 0.90884 0.00865 0.04656 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0.75237 0.53550 0.91545 0.93844 0.75706 -0.02617 0.15576 0.24391 1.17433 0.81395 0.74750 0.54998 0.90015 0.93581 0.79505 -0.00936 0.19626 0.22596 1.17437 0.81408 0.75211 0.53098 0.93947 0.89533 0.78317 0.13643 0.00757 0.21196 1.17450 0.81392 0.74573 0.68007 0.79241 0.91177 0.82841 -0.03361 -0.00511 0.23057 0.50706 0.28820 0.50612 0.24483 0.51601 0.25715 0.51118 0.29575 0.51673 0.26795 0.51180 0.27786 0.50979 0.25164 0.50842 0.30188 0.51573 0.25422 0.51366 0.26004 0.51632 0.24713 0.51777 0.24989 0.51568 0.24185 0.51631 0.25548 0.51303 0.23088 0.51182 0.23277 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 Cl N 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 H H -0.070049 -0.110888 -0.144794 0.078703 -0.670591 0.335215 -0.397639 -0.538528 0.223769 0.391079 0.165794 -0.641747 -0.424774 -0.410321 -0.445687 -0.260820 -0.329627 -0.245471 -0.138658 0.204746 0.249041 0.226849 0.193066 0.215315 0.210337 0.238563 0.189692 0.230055 0.226304 0.236546 0.232338 0.242468 0.228212 0.256090 0.255412 0.00000 -1.20149977e+00 -5.74015854e-01 8.90675801e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0539 -1.4590 0.2264 3.3921 -120.7243 -105.1516 -123.6078 -3.9584 -4.5702 -0.5684 -4.2298 11.3430 -7.1132 -3.9584 -4.5702 -0.5684 -183.7476 5.4682 -18.1023 -27.6961 -20.3409 -8.3169 -31.8841 -3.6436 -11.3825 8.0356 -6060.4421 -2016.3704 -277.7782 -248.9579 -133.4485 -144.1086 -3.4316 -72.0342 -4.5839 -1257.0164 -1083.6539 -443.9257 -7.2004 -33.0689 -34.5612 0 -1171.1734858 8.894E-9 1.922E-5 -3.1447252,8.4332187,-5.2884935,-2.9429429,-3.3977997,-0.4225796 C01 [X(C17H16Cl1N1)] -1.2014998 -0.5740159 0.0890676 @ 0.000013219 -0.000000669 -0.000002693 -0.000019607 0.000018490 -0.000033327 0.000072018 0.000042563 -0.000042616 -0.000029046 -0.000025553 0.000015871 0.000021864 0.000018217 0.000035931 0.000021145 0.000000138 -0.000003543 -0.000023552 0.000034358 0.000003412 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0.000000823 -0.000000304 0.000002018 0.000002154 0.000000971 253.64159999999987 AuxInfo=1/0/N:12,16,13,14,15,18,8,7,5,17,6,10,19,9,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s4;s5;s9s10;s2;s6;s9;s10;s13s14;s11;s15;s1s17s18;s3;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000048698 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.64159999999987 0 1 AuxInfo=1/0/N:12,16,13,14,15,18,8,7,5,17,6,10,19,9,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s4;s5;s9s10;s2;s6;s9;s10;s13s14;s11;s15;s1s17s18;s3;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20737.inp" -scrdir="/scratch/" chk=000048698-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 000048698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 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 1 1 34.9688527 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 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 3 2 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 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 (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| 0.000232 0.000056 0.018719 0.003872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.610039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.4101060262 230 532 230 71 71 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 35 35 35 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 0 253.64159999999987 AuxInfo=1/0/N:12,16,13,14,15,18,8,7,5,17,6,10,19,9,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s4;s5;s9s10;s2;s6;s9;s10;s13s14;s11;s15;s1s17s18;s3;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.291997 0.000000 6.822236 1.487039 0.000000 6.577578 2.511403 1.534782 0.000000 6.156976 2.517037 1.548019 2.498947 0.000000 7.777521 2.874635 2.580857 1.416605 3.734660 0.000000 9.108383 1.485269 2.452931 2.834968 3.829164 2.523019 0.000000 9.106872 2.473714 2.988115 2.543334 4.288256 1.519658 1.535131 0.000000 5.331325 3.814319 2.542477 1.430277 2.871161 2.466186 4.252647 3.858737 0.000000 4.638431 3.842490 2.512962 2.908387 1.518840 4.308853 4.961301 5.239776 2.509254 0.000000 4.119296 4.331240 2.879110 2.517343 2.534303 3.819206 5.115789 5.059098 1.487804 1.427957 0.000000 8.857148 1.479063 2.467369 3.832412 3.042008 4.324986 2.446804 3.785853 5.003642 4.394272 5.200626 0.000000 7.925556 4.287374 3.872231 2.448695 4.858713 1.416905 3.825484 2.549038 2.832506 5.144442 4.319921 5.741819 0.000000 5.578364 4.960457 3.848559 2.457842 4.238237 2.833183 5.122849 4.352674 1.418432 3.785799 2.535893 6.264669 2.439094 0.000000 4.104755 4.977501 3.756073 4.312906 2.561057 5.718472 6.194063 6.607395 3.805701 1.412055 2.454902 5.219132 6.529762 4.962191 0.000000 6.945784 5.153655 4.369758 2.835823 5.065406 2.456590 4.956189 3.848346 2.456720 4.940640 3.827147 6.575811 1.410051 1.409450 6.218972 0.000000 2.790771 5.720814 4.247640 3.804708 3.838296 4.994190 6.442480 6.332172 2.544471 2.456570 1.420386 6.522816 5.229907 3.016307 2.818776 4.416972 0.000000 2.795933 6.231770 4.895783 5.182036 3.864725 6.570624 7.336526 7.633558 4.342940 2.464995 2.855873 6.544659 7.172991 5.235894 1.413860 6.608006 2.461477 0.000000 1.828755 6.509156 5.057556 4.943412 4.328402 6.234263 7.408439 7.481774 3.818925 2.809755 2.440515 7.073723 6.586965 4.402802 2.417171 5.808760 1.403744 1.407360 0.000000 6.590535 2.147292 1.127429 2.154834 2.166068 3.185948 2.818075 3.584019 2.900797 2.699963 3.011044 2.679309 4.393741 4.197447 3.750222 4.802417 4.189771 4.764366 4.909636 0.000000 6.638965 2.757101 2.163227 2.733304 1.109080 3.745667 4.053688 4.260442 3.115686 2.177804 3.000304 3.444611 4.777655 4.304614 3.155996 5.012106 4.297616 4.410912 4.838147 3.078107 0.000000 6.619941 2.763498 2.199844 3.474186 1.103188 4.640778 4.194692 4.952494 3.928296 2.154671 3.423358 2.708576 5.857609 5.317305 2.663016 6.141835 4.592579 4.065208 4.820650 2.535770 1.782819 0.000000 8.952238 2.164517 2.699823 3.069987 4.198750 2.870888 1.120888 2.186851 4.361792 5.116758 5.167270 2.825097 4.063097 5.216395 6.296425 5.097176 6.378595 7.334739 7.336263 2.605775 4.666694 4.529783 0.000000 10.153134 2.109833 3.394493 3.898529 4.621261 3.473460 1.105118 2.175673 5.325651 5.883828 6.158449 2.571743 4.688736 6.174156 7.052979 5.915156 7.506997 8.263593 8.427477 3.749098 4.753801 4.814495 1.793183 0.000000 9.808986 3.433103 3.941511 3.382875 5.326022 2.167908 2.178903 1.106965 4.582971 6.188938 5.871967 4.610056 2.723837 4.853725 7.562359 4.102543 7.053448 8.520498 8.265609 4.352678 5.352507 5.981475 2.469857 2.557690 0.000000 9.638894 2.774420 3.496929 3.120256 4.531477 2.156477 2.159591 1.107618 4.375053 5.613379 5.542264 4.033649 2.989158 4.822350 6.959982 4.269746 6.858397 8.051872 7.974567 4.304957 4.238545 5.165087 3.086778 2.433893 1.782457 0.000000 8.718225 2.176936 2.755980 4.146625 3.445873 4.724618 2.824129 4.276776 5.223676 4.549124 5.312259 1.119825 6.115096 6.506868 5.262807 6.885047 6.521836 6.491833 7.009190 2.482412 4.119338 3.044279 2.748295 3.025294 4.964204 4.753474 0.000000 8.615376 2.137971 2.777862 4.228352 2.742681 4.930039 3.405642 4.578384 5.216605 4.111912 5.160376 1.102511 6.323504 6.547408 4.723940 7.020129 6.445888 6.107246 6.819730 3.085025 3.068354 2.093406 3.854017 3.562334 5.505711 4.687626 1.799159 0.000000 9.949598 2.114312 3.412297 4.617390 4.037564 4.837981 2.619451 3.970907 5.893236 5.449166 6.222050 1.103839 6.228734 7.071828 6.282110 7.217211 7.571568 7.626397 8.159643 3.683757 4.261459 3.700859 3.113839 2.256363 4.671466 4.058225 1.800497 1.777563 0.000000 8.970663 4.913020 4.752192 3.438639 5.817006 2.174393 4.192285 2.744600 3.929432 6.210563 5.416761 6.348332 1.096938 3.434548 7.604950 2.177880 6.305591 8.269264 7.672350 5.273925 5.672858 6.774583 4.451949 4.876560 2.539438 3.042819 6.750979 7.013485 6.680083 0.000000 4.921456 5.936819 4.723929 3.453169 4.879914 3.927625 6.187439 5.446831 2.182877 4.127065 2.762247 7.179845 3.427219 1.094994 5.085134 2.167372 2.713373 5.071110 4.032667 4.995021 4.947523 5.932664 6.244198 7.247988 5.930501 5.886570 7.384593 7.373632 8.039701 4.333645 0.000000 4.965473 5.096653 4.107104 4.950043 2.771133 6.326156 6.436882 7.024453 4.679462 2.171980 3.446849 5.056695 7.272576 5.913254 1.096196 7.102038 3.914958 2.169859 3.411258 4.121024 3.311211 2.437416 6.596516 7.173715 8.023574 7.300721 5.118266 4.373232 6.066603 8.317201 6.112213 0.000000 7.382171 6.219672 5.465076 3.931205 6.120673 3.448653 5.937061 4.725476 3.447671 5.906152 4.708548 7.653283 2.177768 2.174911 7.123500 1.095384 5.076713 7.381036 6.454280 5.872844 6.019878 7.206695 6.056655 6.850626 4.817741 5.079818 7.961174 8.106370 8.262615 2.511506 2.493675 8.047981 0.000000 2.899564 6.346156 4.895879 4.161788 4.723021 5.142705 6.870206 6.577825 2.789105 3.455343 2.191554 7.272913 5.096400 2.743105 3.911578 4.073425 1.093346 3.441618 2.164032 4.818814 5.124475 5.558289 6.744446 7.964386 7.171052 7.150418 7.253503 7.309108 8.289406 6.111805 2.147981 5.007666 4.542315 0.000000 2.928306 7.135314 5.859834 6.249116 4.750314 7.646076 8.294484 8.669021 5.436371 3.459088 3.949303 7.299936 8.266095 6.304441 2.190900 7.686018 3.449574 1.093464 2.180009 5.681301 5.275920 4.769934 8.279393 9.182439 9.568575 9.070696 7.202797 6.767744 8.368907 9.362224 6.076199 2.514863 8.433961 4.337585 0.000000 C17H16ClN 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 0 253.64159999999987 AuxInfo=1/0/N:12,16,13,14,15,18,8,7,5,17,6,10,19,9,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNCC3CC3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s4;s5;s9s10;s2;s6;s9;s10;s13s14;s11;s15;s1s17s18;s3;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6390345 0.2144955 0.1654202 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= 11325 NPrTT= 57062 LenC2= 10190 LenP2D= 33459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.46D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 221 221 221 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.90348102935 -1170.99101619509 -0.087535165738 -1171.15467196738 -0.163655772288 -1171.15311483277 0.001557134607 -1171.17033437218 -0.017219539410 -1171.17330586857 -0.002971496389 -1171.17338413673 -0.000078268153 -1171.17340264618 -0.000018509455 -1171.17340461737 -0.000001971187 -1171.17350420063 -0.000099583260 -1171.17350452023 -0.000000319605 -1171.17350440731 0.000000112917 -1171.17350478315 -0.000000375832 -1171.17350479126 -0.000000008111 -1171.17350479175 -0.000000000496 -1171.17350479185 -0.000000000098 -1171.17350479190 -0.000000000045 -1171.17350479 17 1.166168023077e+03 -5.666893170574e+03 1.868141536679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036342. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.60D+02 1.30D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 9.82D+01 1.86D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 5.87D-01 1.07D-01. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.58D-04 2.19D-03. 70 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.91D-08 1.88D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 7.47D-12 2.87D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 3.00D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.747 -13.249 218.349 3.305 4.921 101.518 498.166 -30.449 427.618 15.539 18.240 174.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2946.400S 2017-05-12T21:41:53.000+02:00 -100.69854 -13.99540 -9.96504 -9.93847 -9.92541 -9.92305 -9.92153 -9.91892 -9.91878 -9.91700 -9.91553 -9.91507 -9.91505 -9.91459 -9.90640 -9.90515 -9.90402 -9.90402 -9.90043 -9.17757 -7.00327 -6.98962 -6.98934 -0.85160 -0.81188 -0.78736 -0.76481 -0.72553 -0.71506 -0.69985 -0.67141 -0.66111 -0.64029 -0.60770 -0.57894 -0.57079 -0.55438 -0.53792 -0.50702 -0.49173 -0.46876 -0.44914 -0.44504 -0.42656 -0.42415 -0.41100 -0.40935 -0.39583 -0.38683 -0.38299 -0.37862 -0.36765 -0.36114 -0.35334 -0.34828 -0.33893 -0.33554 -0.32813 -0.32738 -0.32153 -0.31180 -0.31043 -0.28362 -0.28045 -0.27690 -0.26510 -0.25325 -0.22141 -0.21545 -0.20028 -0.16997 -0.07160 -0.04658 -0.03214 -0.01235 -0.00944 0.06962 0.07751 0.08403 0.09333 0.10199 0.10641 0.10931 0.11684 0.12104 0.12724 0.13437 0.13680 0.14357 0.14665 0.15469 0.15893 0.16236 0.16769 0.17724 0.18091 0.18721 0.19499 0.20223 0.20973 0.21717 0.21925 0.22285 0.23058 0.23717 0.24747 0.25737 0.25995 0.26947 0.27117 0.27693 0.28346 0.29767 0.30278 0.31017 0.31726 0.32106 0.32776 0.33335 0.34192 0.34394 0.34947 0.35333 0.36280 0.36320 0.36677 0.37800 0.37952 0.38324 0.38861 0.39369 0.39875 0.40372 0.40841 0.41664 0.41958 0.42552 0.43187 0.43864 0.45523 0.46691 0.47189 0.47990 0.48292 0.49797 0.51611 0.52785 0.52954 0.55670 0.56220 0.57708 0.57934 0.58475 0.59267 0.59591 0.61901 0.63553 0.64105 0.65356 0.66079 0.66862 0.69735 0.71624 0.72557 0.75299 0.76581 0.78248 0.81437 0.81821 0.84254 0.85623 0.88975 0.89789 0.90717 0.93397 0.93791 0.94353 0.95808 0.96878 0.97166 0.98568 0.99971 1.01236 1.02419 1.04818 1.06897 1.08035 1.11070 1.13329 1.14261 1.15404 1.16095 1.17828 1.18884 1.20600 1.22994 1.24313 1.26519 1.28326 1.29673 1.32788 1.36562 1.40010 1.41961 1.45585 1.47512 1.62960 5.88008 5.91186 5.91694 8.82391 22.29024 22.44219 22.52366 22.54387 22.57505 22.58791 22.60747 22.63410 22.65159 22.66677 22.68943 22.69925 22.71345 22.73649 22.74772 22.79296 22.82278 31.56318 217.72727 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 Cl N 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 H H -0.070015 -0.110918 -0.144702 0.078794 -0.670608 0.335251 -0.397547 -0.538654 0.223847 0.390953 0.165959 -0.641760 -0.424802 -0.410394 -0.445731 -0.260813 -0.329608 -0.245452 -0.138729 0.204698 0.249021 0.226834 0.193042 0.215305 0.210343 0.238567 0.189664 0.230045 0.226313 0.236559 0.232357 0.242483 0.228213 0.256070 0.255416 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 N C C C C C C C C C C C C C C C C C -0.070015 -0.110918 0.059996 0.078794 -0.194754 0.335251 0.010800 -0.089744 0.223847 0.390953 0.165959 0.004262 -0.188243 -0.178036 -0.203248 -0.032601 -0.073538 0.009964 -0.138729 0.00000 -1.24163017e+00 -4.72578247e-01 1.23828338e-01 2.82746998e+02 -1.32488371e+01 2.18348527e+02 3.30486538e+00 4.92054108e+00 1.01518043e+02 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