Gaussian 09 GINC-KIMIK2072 CBGUSER 000044289 EM64L-G09RevD.01 10-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 289.6736999999998 0 1 AuxInfo=1/0/N:15,20,8,22,21,19,16,14,11,13,18,12,10,3,9,5,4,17,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38ClN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s9;s4;s7;s5;s10s11;s8;s9;s1s12;s13s17;s10;s12;s16;s19s21;s8;s8;s11;s13;s14;s15;s15;s15;s16;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27432.inp" -scrdir="/scratch/" chk=000044289.chk nprocshared=4 mem=3GB #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 000044289 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R39 R40 R41 1 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 18 19 19 20 20 20 21 21 22 17 6 7 4 5 8 6 11 7 13 9 12 15 23 24 10 16 14 19 14 25 17 20 18 26 27 28 29 30 21 31 18 32 22 33 34 35 36 22 37 38 1.727 1.353 1.3469 1.3992 1.3967 1.5041 1.4069 1.4004 1.4015 1.4061 1.4126 1.3923 1.5218 1.0946 1.0949 1.4189 1.4115 1.3962 1.4049 1.3895 1.0842 1.3971 1.5016 1.3916 1.0843 1.0878 1.095 1.0948 1.0949 1.3966 1.0885 1.389 1.0867 1.393 1.0883 1.0956 1.0955 1.0939 1.3886 1.0862 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 6 4 4 5 3 3 6 3 3 7 2 2 4 2 2 5 3 3 3 15 15 23 6 6 10 9 9 14 4 4 14 7 7 17 5 5 18 10 10 11 8 8 8 28 28 29 9 9 21 1 1 12 13 13 17 10 10 22 12 12 12 34 34 35 16 16 22 19 19 21 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 7 5 8 8 6 11 11 7 13 13 4 9 9 5 12 12 15 23 24 23 24 24 10 16 16 14 19 19 14 25 25 17 20 20 18 26 26 11 27 27 28 29 30 29 30 30 21 31 31 12 18 18 17 32 32 22 33 33 34 35 36 35 36 36 22 37 37 21 38 38 121.1798 120.7345 119.8784 119.3871 118.5337 120.6639 120.8025 117.5335 121.9424 120.524 120.259 121.3366 118.4044 121.7595 120.1648 118.0757 111.9083 112.1792 111.9218 110.0302 109.7746 100.4665 120.5181 121.8315 117.6504 119.5801 120.1204 120.2994 120.4728 123.8963 115.6128 121.6408 118.6283 119.7309 120.3409 123.5999 116.0433 120.222 120.8491 118.928 111.6117 110.0666 111.6211 107.8147 107.7442 107.8204 121.6022 120.7218 117.676 121.5257 118.5287 119.9456 119.473 119.3654 121.1611 120.8232 120.5661 118.6107 110.1914 110.2062 114.0664 109.291 106.4641 106.4339 120.0154 119.9171 120.0675 119.7883 120.0683 120.1434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 11 11 3 3 6 6 3 3 13 13 3 3 7 7 2 2 4 4 2 2 5 5 3 3 3 23 23 23 24 24 24 6 6 16 16 6 6 10 10 9 9 19 19 9 9 14 14 4 4 25 25 7 7 20 20 7 7 7 17 17 17 5 5 26 26 9 9 31 31 1 1 12 12 10 10 33 33 16 16 37 37 2 2 2 2 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 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 6 6 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15 10 10 10 10 16 16 16 16 14 14 14 14 19 19 19 19 14 14 14 14 17 17 17 17 20 20 20 20 20 20 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 22 4 9 5 12 6 11 6 11 7 13 7 13 15 23 24 15 23 24 2 9 2 9 14 25 14 25 2 12 2 12 18 26 18 26 10 16 10 16 17 20 17 20 28 29 30 28 29 30 28 29 30 14 19 14 19 21 31 21 31 11 27 11 27 22 33 22 33 10 27 10 27 1 18 1 18 34 35 36 34 35 36 17 32 17 32 22 37 22 37 13 32 13 32 21 38 21 38 19 38 19 38 -0.0264 179.9652 0.0013 -179.975 0.0034 -179.9823 179.9806 -0.0051 -0.0269 179.98 179.9957 0.0026 -90.0062 34.2314 146.2884 89.9714 -145.791 -33.7341 0.0237 -179.9681 -179.9906 0.0175 179.9669 1.5868 -0.0185 -178.3985 0.0252 -179.998 -179.9816 -0.0048 -179.9824 -1.4899 0.0248 178.5173 -179.9926 -0.012 -0.0008 179.9798 179.9673 0.0412 -0.0098 -179.936 -60.2266 -179.8999 60.4135 174.3438 54.6705 -65.0161 64.6774 -54.9959 -174.6824 -0.0151 179.9732 -179.9965 -0.0082 -179.9747 0.0213 0.0065 -179.9975 0.0144 179.6703 -179.9738 -0.3179 -0.0042 179.9993 179.984 -0.0125 0.0021 -179.6603 178.511 -1.1515 179.9574 0.0047 -0.1173 179.9301 119.4957 -119.8114 -0.1719 -60.4318 60.261 179.9005 -0.0298 179.6855 -178.6323 1.083 0.0078 179.9945 -179.9883 -0.0017 -179.9389 0.3511 0.0152 -179.6948 0.0187 180.0 -179.9847 -0.0035 -0.0204 179.9983 179.993 0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72140 LenC2= 12431 LenP2D= 40018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.39D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00733 0.00770 0.01565 0.01623 0.01924 0.01936 0.01992 0.02036 0.02041 0.02057 0.02072 0.02079 0.02089 0.02102 0.02104 0.02118 0.02146 0.02154 0.02158 0.02174 0.02180 0.02183 0.02186 0.02191 0.02211 0.02214 0.02218 0.02282 0.04225 0.05472 0.05615 0.05624 0.07283 0.07341 0.09395 0.12863 0.13280 0.15579 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16021 0.16093 0.16104 0.16895 0.21918 0.22002 0.22449 0.22671 0.22811 0.24085 0.24397 0.24705 0.24958 0.24997 0.25000 0.25007 0.25147 0.25805 0.27684 0.30041 0.32232 0.32352 0.32900 0.34175 0.34189 0.34243 0.34249 0.34264 0.34363 0.34655 0.34804 0.34988 0.35027 0.35071 0.35225 0.35271 0.35349 0.35629 0.35893 0.38591 0.38798 0.40290 0.41149 0.42523 0.43119 0.43675 0.44246 0.44630 0.45285 0.45341 0.45605 0.45695 0.46221 0.46660 0.46973 0.47117 0.51399 0.52597 0.53858 0.55747 RFO step: Lambda=-6.32371500D-07. 1 2 0.00075690 0.00000056 0.00000046 0.00000018 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 R39 R40 R41 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 A70 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 3.45835 2.56624 2.59229 2.69250 2.71219 2.87570 2.75221 2.74430 2.75685 2.71619 2.77655 2.75023 2.93823 2.08583 2.08578 2.71398 2.69070 2.73854 2.69676 2.60700 2.06730 2.63528 2.85606 2.62837 2.06638 2.07232 2.08724 2.08818 2.08716 2.65233 2.06614 2.69505 2.06637 2.65041 2.07207 2.08936 2.08922 2.07648 2.69138 2.07006 2.07029 2.08291 2.06908 2.10978 2.10376 2.07215 2.14528 2.06574 2.07139 2.14587 2.06592 2.14111 2.05299 2.08908 2.12938 2.04749 2.10632 1.95879 1.92290 1.92438 1.90559 1.90652 1.84191 2.08606 2.11715 2.07997 2.08186 2.08373 2.11759 2.12246 2.08131 2.07939 2.03837 2.10436 2.14045 2.11155 2.09975 2.07186 2.12111 2.06494 2.09713 1.93770 1.93168 1.93623 1.88876 1.87842 1.88913 2.10562 2.05732 2.12025 2.08572 2.03523 2.16224 2.08189 2.11407 2.08723 2.10554 2.07728 2.10036 1.93568 1.93502 1.91113 1.86232 1.90877 1.91021 2.09891 2.09430 2.08997 2.09259 2.09781 2.09278 -0.01136 3.12928 0.00922 -3.13120 0.02531 -3.10917 3.13091 -0.00357 -0.02721 3.10897 -3.13294 0.00324 -1.54140 0.58602 2.61212 1.56349 -2.59228 -0.56618 -0.00618 3.13639 3.12863 -0.01198 3.14135 0.00715 0.00684 -3.12736 0.01026 -3.13255 -3.12617 0.01420 3.13977 -0.00783 -0.00721 3.12837 -3.13179 0.00776 0.00887 -3.13477 3.12953 -0.01054 -0.01090 3.13222 -1.04381 3.14148 1.04409 3.10211 1.00422 -1.09317 1.09599 -1.00190 -3.09929 -0.00040 3.14007 -3.13999 0.00048 -3.14036 0.00068 -0.00081 3.14023 -0.00499 3.13642 3.13775 -0.00402 0.00014 -3.14124 3.14057 -0.00080 0.00171 -3.13970 3.13592 -0.00550 -3.13959 0.00064 0.00045 3.14068 2.09950 -2.11805 -0.00858 -1.04048 1.02516 3.13463 -0.00271 3.14004 -3.13839 0.00437 0.00053 -3.14136 -3.14049 0.00081 -3.13667 0.00378 0.00625 -3.13649 -0.00042 3.14146 3.14095 -0.00035 0.00009 3.14139 -3.14121 0.00010 0.00005 0.00007 -0.00009 0.00004 0.00023 -0.00005 0.00000 -0.00016 0.00004 0.00003 -0.00011 0.00002 -0.00007 0.00011 0.00004 0.00013 0.00000 -0.00006 0.00003 0.00010 0.00003 0.00002 -0.00002 0.00008 -0.00003 0.00002 0.00003 0.00003 0.00003 0.00004 0.00000 -0.00004 0.00003 0.00004 0.00001 0.00002 0.00001 0.00005 0.00004 0.00002 0.00002 0.00007 -0.00003 -0.00022 0.00025 0.00004 -0.00010 0.00006 -0.00005 0.00008 -0.00003 -0.00005 0.00004 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00001 0.00003 0.00006 -0.00009 0.00000 0.00006 -0.00006 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00020 -0.00016 0.00008 0.00011 -0.00002 -0.00003 0.00007 0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00007 -0.00005 0.00004 0.00005 0.00003 0.00002 0.00005 0.00004 0.00007 0.00013 -0.00021 0.00019 0.00034 -0.00023 -0.00007 -0.00039 -0.00005 -0.00004 -0.00037 -0.00003 -0.00031 0.00027 0.00019 0.00026 -0.00001 -0.00021 0.00004 0.00026 0.00002 0.00006 -0.00008 0.00020 -0.00007 0.00004 0.00008 0.00009 0.00007 0.00009 -0.00001 -0.00012 0.00008 0.00007 0.00003 0.00006 0.00003 0.00014 0.00004 0.00004 0.00005 0.00025 -0.00004 -0.00045 0.00052 0.00009 -0.00025 0.00016 -0.00010 0.00007 0.00003 -0.00021 0.00017 0.00004 0.00002 0.00004 -0.00006 0.00015 -0.00006 0.00013 -0.00008 0.00007 -0.00023 -0.00005 0.00019 -0.00014 -0.00004 0.00006 -0.00002 -0.00014 0.00042 -0.00028 0.00014 0.00025 -0.00040 -0.00003 0.00035 -0.00032 0.00003 0.00026 -0.00029 0.00004 0.00014 0.00003 -0.00009 -0.00003 -0.00010 0.00009 0.00024 -0.00033 0.00003 0.00010 -0.00013 0.00005 -0.00032 0.00026 0.00002 0.00010 -0.00011 0.00018 0.00024 -0.00021 0.00012 -0.00025 -0.00009 0.00003 -0.00019 0.00015 -0.00005 -0.00011 0.00017 0.00029 0.00063 -0.00033 -0.00020 -0.00027 -0.00079 0.00037 -0.00014 0.00023 0.00029 -0.00039 -0.00033 -0.00149 -0.00153 -0.00177 -0.00084 -0.00088 -0.00113 0.00001 -0.00033 0.00050 0.00016 0.00030 0.00030 -0.00021 -0.00021 0.00007 -0.00007 0.00002 -0.00012 0.00005 -0.00018 0.00011 -0.00012 -0.00037 -0.00040 -0.00004 -0.00007 -0.00004 0.00007 0.00010 0.00020 -0.00016 -0.00017 -0.00015 -0.00013 -0.00014 -0.00012 0.00016 0.00015 0.00017 -0.00004 -0.00008 -0.00001 -0.00005 0.00007 -0.00001 0.00004 -0.00004 -0.00001 0.00003 0.00003 0.00008 0.00006 -0.00002 0.00001 -0.00006 0.00014 0.00009 0.00014 0.00010 0.00001 -0.00006 -0.00010 -0.00016 -0.00138 -0.00095 -0.00105 -0.00127 -0.00084 -0.00094 -0.00007 -0.00005 0.00015 0.00018 -0.00002 -0.00003 0.00005 0.00005 -0.00002 -0.00004 0.00004 0.00002 -0.00004 -0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 3.45842 2.56637 2.59208 2.69269 2.71253 2.87547 2.75214 2.74391 2.75681 2.71614 2.77618 2.75020 2.93792 2.08611 2.08598 2.71424 2.69068 2.73833 2.69680 2.60726 2.06732 2.63534 2.85598 2.62857 2.06631 2.07235 2.08732 2.08827 2.08724 2.65242 2.06613 2.69493 2.06645 2.65048 2.07210 2.08942 2.08924 2.07662 2.69143 2.07010 2.07033 2.08315 2.06904 2.10932 2.10428 2.07223 2.14504 2.06590 2.07129 2.14593 2.06595 2.14090 2.05316 2.08912 2.12940 2.04753 2.10625 1.95895 1.92284 1.92451 1.90551 1.90659 1.84168 2.08601 2.11735 2.07983 2.08182 2.08379 2.11757 2.12232 2.08173 2.07911 2.03852 2.10461 2.14006 2.11152 2.10011 2.07154 2.12114 2.06520 2.09684 1.93774 1.93182 1.93627 1.88867 1.87839 1.88903 2.10571 2.05756 2.11992 2.08575 2.03533 2.16210 2.08194 2.11375 2.08749 2.10555 2.07738 2.10025 1.93586 1.93526 1.91092 1.86245 1.90852 1.91012 2.09895 2.09412 2.09012 2.09254 2.09770 2.09295 -0.01107 3.12990 0.00888 -3.13139 0.02504 -3.10996 3.13129 -0.00371 -0.02698 3.10926 -3.13334 0.00291 -1.54289 0.58449 2.61034 1.56265 -2.59316 -0.56731 -0.00617 3.13606 3.12914 -0.01183 -3.14153 0.00745 0.00663 -3.12757 0.01034 -3.13262 -3.12616 0.01408 3.13982 -0.00801 -0.00711 3.12824 -3.13216 0.00736 0.00883 -3.13483 3.12950 -0.01047 -0.01080 3.13242 -1.04397 3.14132 1.04394 3.10198 1.00409 -1.09329 1.09615 -1.00175 -3.09913 -0.00043 3.13998 -3.14000 0.00042 -3.14030 0.00067 -0.00077 3.14019 -0.00500 3.13646 3.13779 -0.00394 0.00019 -3.14126 3.14059 -0.00086 0.00185 -3.13961 3.13606 -0.00540 -3.13958 0.00059 0.00035 3.14052 2.09812 -2.11900 -0.00963 -1.04175 1.02432 3.13369 -0.00278 3.14000 -3.13823 0.00455 0.00051 -3.14139 -3.14044 0.00085 -3.13668 0.00374 0.00630 -3.13646 -0.00046 3.14142 3.14098 -0.00032 0.00012 3.14141 -3.14117 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000043 0.004002 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.078254e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 18 19 19 20 20 20 21 21 22 17 6 7 4 5 8 6 11 7 13 9 12 15 23 24 10 16 14 19 14 25 17 20 18 26 27 28 29 30 21 31 18 32 22 33 34 35 36 22 37 38 1.8301 1.358 1.3718 1.4248 1.4352 1.5218 1.4564 1.4522 1.4589 1.4373 1.4693 1.4554 1.5548 1.1038 1.1037 1.4362 1.4239 1.4492 1.4271 1.3796 1.094 1.3945 1.5114 1.3909 1.0935 1.0966 1.1045 1.105 1.1045 1.4036 1.0934 1.4262 1.0935 1.4025 1.0965 1.1056 1.1056 1.0988 1.4242 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 6 4 4 5 3 3 6 3 3 7 2 2 4 2 2 5 3 3 3 15 15 23 6 6 10 9 9 14 4 4 14 7 7 17 5 5 18 10 10 11 8 8 8 28 28 29 9 9 21 1 1 12 13 13 17 10 10 22 12 12 12 34 34 35 16 16 22 19 19 21 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 7 5 8 8 6 11 11 7 13 13 4 9 9 5 12 12 15 23 24 23 24 24 10 16 16 14 19 19 14 25 25 17 20 20 18 26 26 11 27 27 28 29 30 29 30 30 21 31 31 12 18 18 17 32 32 22 33 33 34 35 36 35 36 36 22 37 37 21 38 38 119.3417 118.5497 120.8812 120.5366 118.7252 122.9156 118.3579 118.6817 122.9491 118.3685 122.6767 117.6277 119.6956 122.0045 117.3123 120.6832 112.2304 110.1738 110.2587 109.1822 109.2358 105.5337 119.5225 121.3039 119.1735 119.2817 119.3892 121.3291 121.6083 119.2503 119.1401 116.7901 120.5709 122.639 120.9831 120.3069 118.7091 121.5306 118.3125 120.1569 111.0219 110.6772 110.938 108.2178 107.6257 108.2393 120.6433 117.8755 121.4812 119.5027 116.6103 123.8869 119.2833 121.1273 119.5894 120.6385 119.0197 120.3419 110.9061 110.8685 109.4998 106.7032 109.3643 109.4472 120.2588 119.9948 119.7464 119.8967 120.1959 119.9075 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 6 6 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 11 11 3 3 6 6 3 3 13 13 3 3 7 7 2 2 4 4 2 2 5 5 3 3 3 23 23 23 24 24 24 6 6 16 16 6 6 10 10 9 9 19 19 9 9 14 14 4 4 25 25 7 7 20 20 7 7 7 17 17 17 5 5 26 26 9 9 31 31 1 1 12 12 10 10 33 33 16 16 37 2 2 2 2 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 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 6 6 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15 10 10 10 10 16 16 16 16 14 14 14 14 19 19 19 19 14 14 14 14 17 17 17 17 20 20 20 20 20 20 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 4 9 5 12 6 11 6 11 7 13 7 13 15 23 24 15 23 24 2 9 2 9 14 25 14 25 2 12 2 12 18 26 18 26 10 16 10 16 17 20 17 20 28 29 30 28 29 30 28 29 30 14 19 14 19 21 31 21 31 11 27 11 27 22 33 22 33 10 27 10 27 1 18 1 18 34 35 36 34 35 36 17 32 17 32 22 37 22 37 13 32 13 32 21 38 21 38 19 38 19 -0.6508 179.2944 0.5281 -179.4044 1.4503 -178.1426 179.3881 -0.2047 -1.5592 178.1309 -179.5044 0.1857 -88.3156 33.5766 149.6632 89.5813 -148.5265 -32.4399 -0.3542 179.7018 179.2574 -0.6866 -180.0138 0.4098 0.3919 -179.1844 0.5879 -179.4818 -179.1165 0.8137 179.8957 -0.4489 -0.4133 179.2421 -179.4384 0.4443 0.5085 -179.6088 179.309 -0.6037 -0.6244 179.4629 -59.8062 179.9936 59.8218 177.738 57.5378 -62.634 62.7957 -57.4045 -177.5764 -0.0227 179.9125 -179.9079 0.0273 -179.9296 0.0388 -0.0465 179.9219 -0.286 179.7037 179.7801 -0.2302 0.0078 -179.9797 179.9416 -0.0459 0.0979 -179.8917 179.6747 -0.3149 -179.8852 0.0368 0.0256 179.9476 120.2924 -121.3551 -0.4917 -59.6151 58.7374 179.6008 -0.1555 179.9112 -179.8163 0.2504 0.0306 -179.9864 -179.9367 0.0463 -179.7177 0.2167 0.3583 -179.7074 -0.0242 179.9924 179.9632 -0.0203 0.0051 179.9886 -179.978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 289.6736999999998 AuxInfo=1/0/N:15,20,8,22,21,19,16,14,11,13,18,12,10,3,9,5,4,17,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38ClN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s9;s4;s7;s5;s10s11;s8;s9;s1s12;s13s17;s10;s12;s16;s19s21;s8;s8;s11;s13;s14;s15;s15;s15;s16;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102546 0.000000 5.908577 2.757708 0.000000 6.715179 2.393400 1.399212 0.000000 4.512077 2.401157 1.396728 2.430266 0.000000 6.342942 1.353017 2.411993 1.406875 2.785279 0.000000 4.030593 1.346877 2.392691 2.759984 1.401531 2.351953 0.000000 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4.142123 4.618009 1.103776 5.139160 5.068074 2.656609 5.909383 3.981087 3.971404 2.182581 6.500241 6.151479 5.361571 6.390797 7.181984 7.553541 7.508670 0.000000 6.690651 4.894333 2.167298 3.420171 2.715383 4.612089 4.142257 1.103750 5.908746 6.214175 3.992228 5.142261 2.643417 5.362552 2.183256 7.121191 5.014395 3.970398 7.617650 6.579535 8.350784 8.570552 1.757588 0.000000 8.832989 4.661484 2.771566 2.204141 4.193752 3.489186 4.939916 2.635654 3.967949 3.453804 1.093966 6.385134 5.220572 2.137699 3.124018 5.391241 7.003914 6.541709 4.643722 7.384797 6.199445 5.889573 2.024447 3.630348 0.000000 4.920770 4.665847 2.781981 4.192680 2.201801 4.932403 3.486730 2.645934 6.389305 7.075288 5.235186 3.977677 1.093481 6.547528 3.157962 7.348821 3.418273 2.142755 8.498804 5.488979 8.706688 9.220272 3.633140 2.020095 5.177792 0.000000 10.270535 5.322661 4.675360 3.466820 5.914676 3.965580 6.144618 5.013625 3.472470 2.193202 2.150772 7.560632 7.189692 1.096624 5.416387 4.656363 8.503708 8.374931 2.723121 8.168827 4.912875 4.120522 4.437853 6.007589 2.463195 7.377257 0.000000 6.856664 5.132711 2.823316 3.826094 3.222986 4.877400 4.444943 2.206723 6.092365 6.393594 4.347359 5.368918 3.177919 5.602679 1.104519 7.248450 5.259809 4.315760 7.744379 6.730892 8.441541 8.662425 3.106621 2.554302 4.048164 2.727034 6.224010 0.000000 8.351871 6.244246 3.509977 4.353171 4.363828 5.691090 5.703073 2.202718 6.764129 6.732587 4.369118 6.784078 4.383199 5.625779 1.105019 8.080314 6.705406 5.655279 8.029606 8.169671 9.164812 9.144536 2.514782 2.514758 3.653122 3.681551 5.986524 1.790020 0.000000 8.096621 5.132655 2.822134 3.205180 3.845497 4.429230 4.897695 2.205628 5.338199 5.269192 3.144848 6.117915 4.368783 4.268316 1.104480 6.630755 6.367662 5.638669 6.522764 7.329483 7.642379 7.597697 2.551187 3.106284 2.678156 4.084484 4.701624 1.782868 1.790231 0.000000 6.851852 2.469692 5.092945 4.161676 4.939984 2.713884 3.761898 6.567315 2.162993 3.445929 4.921013 4.297400 6.217981 4.650179 7.273937 1.093355 5.689083 6.534063 3.923712 3.815663 2.183613 3.453230 6.839557 7.198995 6.001862 7.134761 5.599770 7.321879 8.337140 6.964118 0.000000 2.868895 5.311843 4.688075 5.909628 3.459807 6.124278 3.940983 5.035549 7.556060 8.569445 7.204594 3.460248 2.168558 8.380686 5.467966 8.146565 2.183962 1.093476 9.929451 4.733918 9.549576 10.365637 6.021090 4.452633 7.382787 2.481516 9.338432 4.770064 6.038976 6.278232 7.607100 0.000000 11.067988 5.860153 6.357671 4.949569 7.299369 4.688514 7.041082 7.095073 3.461297 2.181050 4.101875 8.274337 8.707921 2.726803 7.551597 3.927033 9.463238 9.684206 1.096492 8.444828 3.444706 2.173276 6.671805 8.066486 4.785184 9.137471 2.481819 8.189007 8.267468 6.797989 5.020133 10.737071 0.000000 3.032360 3.614729 5.746096 5.903018 4.563364 4.937585 3.308241 7.087084 5.689177 7.096866 7.273148 2.167772 4.900710 7.763986 7.588072 5.361109 2.878182 4.235111 8.014663 1.105642 6.525353 7.775484 7.897803 7.232077 8.075155 5.969998 8.850231 7.046670 8.616324 7.738581 4.384097 4.967666 9.069682 0.000000 3.019795 3.631726 5.745788 5.916716 4.562755 4.958522 3.313999 7.086521 5.720162 7.131274 7.295019 2.167242 4.898097 7.794714 7.916802 5.395709 2.872009 4.231035 8.054382 1.105566 6.564921 7.817282 7.774951 7.093668 8.095880 5.968824 8.884110 7.531579 8.901037 8.185474 4.414967 4.963173 9.110543 1.774082 0.000000 4.219627 2.339056 4.988278 4.805412 4.083114 3.613555 2.627375 6.468591 4.164622 5.599961 6.086697 2.144845 4.875587 6.401573 7.189303 3.742004 3.435543 4.634095 6.453212 1.098828 4.927540 6.181045 7.085721 6.752845 7.000486 5.953994 7.481377 6.899417 8.253063 7.230619 2.747408 5.585282 7.525765 1.798759 1.799617 0.000000 9.292519 4.891907 7.166312 5.962443 7.294265 4.689266 6.237025 8.518551 3.448332 3.935105 6.208084 6.813287 8.642116 5.384187 9.151171 2.169603 8.206757 9.043386 3.436223 6.188774 1.095428 2.185524 8.573226 9.279136 7.278791 9.493096 5.990970 9.345601 10.161748 8.635234 2.522205 10.121666 4.346830 6.630121 6.669980 5.090662 0.000000 11.141483 6.168619 7.651843 6.253434 8.222568 5.411704 7.523437 8.723539 3.942484 3.451991 5.899124 8.451113 9.655254 4.675646 9.258604 3.441566 9.794645 10.358351 2.170935 8.167319 2.187363 1.095548 8.502348 9.625325 6.808513 10.312664 4.821922 9.694855 10.128400 8.564396 4.358293 11.450609 2.507450 8.689696 8.733653 7.105684 2.513970 0.000000 0.4288957 0.1674926 0.1221006 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= 250 250 250 250 250 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72140 LenC2= 12370 LenP2D= 39586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.53D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1284.97570281172 -1285.09590940943 -0.120206597705 -1285.30245331909 -0.206543909665 -1285.29710230992 0.005351009171 -1285.33296165866 -0.035859348737 -1285.34139727678 -0.008435618118 -1285.34174190326 -0.000344626478 -1285.34178666008 -0.000044756825 -1285.34179288879 -0.000006228705 -1285.34169141464 0.000101474147 -1285.34170828186 -0.000016867224 -1285.34170417624 0.000004105621 -1285.34170882179 -0.000004645550 -1285.34170898051 -0.000000158713 -1285.34170898540 -0.000000004893 -1285.34170898586 -0.000000000460 -1285.34170898591 -0.000000000047 -1285.34170898590 0.000000000005 -1285.34170899 18 1.281525250940e+03 -6.576329712208e+03 2.226489666666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. 4.93596535e-01 1.17911372e+00 -3.16987121e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030360912 -0.028635086 0.001958705 0.022542056 -0.024955119 0.002004951 -0.001827957 0.027828229 -0.009036435 -0.020609088 0.016646483 -0.001154255 -0.001569381 0.027509273 -0.001657212 -0.027712469 -0.010059225 0.000859097 0.010022055 0.003290741 0.000247780 -0.001212905 0.004735612 -0.012247093 0.020753167 -0.026890324 0.002185238 0.009546284 -0.014042683 0.000811570 0.045870212 0.015359302 0.001083777 -0.018069995 -0.047873979 0.003522669 -0.026719586 -0.002322317 0.001571731 -0.021388477 0.036348619 -0.002802874 -0.001148613 0.007221811 0.006390080 -0.002120958 -0.014303756 0.001071669 0.037340927 0.006630114 -0.000571635 -0.005278346 0.029492030 -0.002114404 0.014844831 -0.005351568 0.000553699 0.002196114 -0.008143870 0.000524567 -0.014140996 -0.013396662 0.000908981 0.018564358 0.011166720 -0.000708058 0.009645603 0.000702028 0.000228643 -0.008996726 -0.003386907 0.000251097 -0.007172337 0.004368286 -0.000887921 0.003394856 0.006315185 -0.000973077 0.005646546 0.001776151 -0.000111518 -0.004277412 -0.003006242 0.003540056 -0.001504577 0.007269371 0.000930631 0.005212173 -0.001011193 0.003462825 -0.007018646 0.002074187 -0.000240599 -0.005639320 -0.000081588 -0.000056188 0.001766127 0.006065167 -0.000459690 -0.006261315 -0.005380544 0.003216862 -0.006306615 -0.005843067 -0.002435436 0.004779350 0.007717055 -0.000538289 0.000565334 -0.006226405 0.000480278 0.006646636 -0.001605828 0.000189778 0.047873979 0.013257803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1285.37420766294 -1285.37422080577 -0.000013142830 -1285.37421966751 0.000001138259 -1285.37422106110 -0.000001393591 -1285.37422110496 -0.000000043859 -1285.37422110714 -0.000000002181 -1285.37422110835 -0.000000001214 -1285.37422110840 -0.000000000053 -1285.37422110842 -0.000000000010 -1285.37422111 9 1.279786638563e+03 -6.505426249834e+03 2.192041804943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701851 -13.995756 -9.965997 -9.951450 -9.950499 -9.937173 -9.929779 -9.929556 -9.928068 -9.923747 -9.922739 -9.919943 -9.919084 -9.916033 -9.915347 -9.914359 -9.912241 -9.911047 -9.909746 -9.904636 -9.898295 -9.883407 -9.180876 -7.006415 -6.993185 -6.992545 -0.873741 -0.809455 -0.793019 -0.773796 -0.755739 -0.730626 -0.711795 -0.693766 -0.685722 -0.670497 -0.656811 -0.622275 -0.601905 -0.582390 -0.574668 -0.557841 -0.540288 -0.514739 -0.504036 -0.481037 -0.468174 -0.455380 -0.441821 -0.427611 -0.417674 -0.406136 -0.402345 -0.393343 -0.388155 -0.383408 -0.378701 -0.371568 -0.370523 -0.367613 -0.356547 -0.350973 -0.337594 -0.336070 -0.334167 -0.325462 -0.320779 -0.314198 -0.309026 -0.304157 -0.297045 -0.294378 -0.286635 -0.267207 -0.256018 -0.246951 -0.225544 -0.209494 -0.206730 -0.192319 -0.102515 -0.073950 -0.045183 -0.034308 -0.014477 -0.013506 0.006798 0.053027 0.074198 0.093013 0.095441 0.098545 0.107216 0.111354 0.113939 0.125128 0.128122 0.132839 0.138414 0.145171 0.147646 0.153183 0.154967 0.157471 0.167855 0.169628 0.176332 0.187670 0.194569 0.197435 0.199447 0.210033 0.217237 0.219290 0.226377 0.229055 0.232805 0.241151 0.245841 0.248453 0.255916 0.261664 0.264318 0.269695 0.276982 0.280065 0.286495 0.290374 0.299679 0.302024 0.305744 0.306289 0.315421 0.332813 0.333430 0.345579 0.349285 0.350777 0.356326 0.361726 0.363634 0.368917 0.373173 0.375412 0.376144 0.379236 0.384609 0.388398 0.392962 0.399883 0.404371 0.407698 0.413009 0.416701 0.421123 0.425258 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97464 1.01017 1.08808 0.92573 1.79123 1.79429 1.80202 0.22819 0.22790 0.22798 0.77702 0.81602 0.90743 0.73550 0.79822 0.97895 1.15968 0.83030 0.87792 0.76356 0.93563 1.15403 0.85452 -0.09311 0.28093 0.28533 1.17441 0.81371 0.75316 0.44985 0.92135 0.90935 0.73373 -0.12004 -0.15098 0.20337 1.17432 0.81375 0.74824 0.48711 0.92283 0.90963 0.78394 -0.13589 -0.20670 0.22199 1.17431 0.81376 0.74930 0.47370 0.92175 0.90887 0.78660 -0.13992 -0.21455 0.22046 1.17436 0.81364 0.76012 0.44512 0.90755 0.90021 0.76968 -0.01228 0.25353 0.22258 1.17436 0.81370 0.75880 0.44638 0.87760 0.91465 0.78570 0.12268 0.10347 0.22610 1.17422 0.81419 0.71706 0.70250 0.93881 0.86276 0.88249 0.21668 0.12129 0.11819 1.17433 0.81370 0.75110 0.48560 0.90717 0.92517 0.77757 -0.16530 -0.12470 0.21615 1.17435 0.81379 0.75442 0.46481 0.92567 0.91565 0.76874 -0.24983 -0.20459 0.20574 1.17434 0.81395 0.74738 0.57839 0.92035 0.93624 0.76632 0.06898 0.16127 0.25454 1.17440 0.81379 0.75570 0.39130 0.89971 0.91496 0.76175 -0.31062 -0.06007 0.19701 1.17434 0.81399 0.74924 0.57353 0.91205 0.94252 0.76912 0.04742 0.17277 0.25228 1.17437 0.81393 0.74969 0.58184 0.94495 0.91521 0.75269 0.22384 0.10404 0.24928 1.17426 0.81436 0.72521 0.69366 0.92865 0.90953 0.86119 0.24156 0.20936 0.13105 1.17438 0.81395 0.75484 0.55269 0.94827 0.92599 0.73745 0.11319 0.13902 0.22391 1.17448 0.81380 0.74001 0.76901 0.84550 0.85214 0.83809 -0.03239 0.06534 0.25878 1.17437 0.81402 0.75113 0.53916 0.95563 0.89574 0.76760 0.17501 -0.01566 0.23378 1.17437 0.81398 0.75137 0.55994 0.92144 0.93309 0.76028 0.11867 0.15238 0.25270 1.17416 0.81429 0.72158 0.72068 0.96277 0.85480 0.92447 0.26589 0.15058 0.21634 1.17441 0.81411 0.75376 0.53641 0.91519 0.93770 0.75158 -0.03643 0.14567 0.24859 1.17442 0.81412 0.75512 0.53796 0.93668 0.91790 0.74797 0.12440 -0.00911 0.24229 0.51564 0.25825 0.51586 0.26004 0.51776 0.25303 0.51679 0.24797 0.51558 0.24919 0.51050 0.25639 0.51100 0.26619 0.51058 0.25538 0.51174 0.20931 0.51213 0.23282 0.51614 0.24197 0.50570 0.25453 0.50572 0.25472 0.50588 0.22108 0.51591 0.25313 0.51596 0.25461 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 37 38 Cl N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.051228 -0.048796 0.312095 0.280783 0.305716 -0.234507 -0.223427 -0.548195 0.239207 0.431258 -0.421766 0.462069 -0.407255 -0.509854 -0.688834 -0.383689 -0.324756 -0.290788 -0.438231 -0.805562 -0.240997 -0.241755 0.226113 0.224099 0.229211 0.235240 0.235233 0.233103 0.222818 0.234041 0.278954 0.255058 0.241893 0.239762 0.239558 0.273041 0.230959 0.229428 0.00000 6.26983400e-01 1.27115685e+00 -1.58886028e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5936 3.2310 -0.0404 3.6028 -127.3323 -120.3942 -141.2955 -8.5663 0.6209 -1.3044 2.3417 9.2798 -11.6215 -8.5663 0.6209 -1.3044 213.8627 51.7316 -5.5669 56.7591 49.3022 -3.0844 27.9046 12.2848 -3.2934 -1.7890 -7403.3785 -3157.6087 -248.1337 -484.4751 39.9102 -301.3312 -23.0623 14.0335 -0.8326 -1770.4925 -1436.8632 -620.5955 -17.8779 13.2217 -62.3895 0 -1285.3742211 6.63E-9 7.339E-5 1.7410012,6.8992878,-8.640289,-6.3688491,0.4616104,-0.9698113 C01 [X(C20H16Cl1N1)] 0.6269834 1.2711568 -0.0158886 @ -0.000031528 -0.000040307 0.000004130 -0.000179204 0.000029024 0.000007898 -0.000053670 0.000217358 -0.000007907 0.000209009 0.000027549 0.000033101 -0.000121450 -0.000145863 0.000010250 0.000215915 -0.000013294 0.000009067 0.000105103 -0.000045930 -0.000011907 0.000069461 -0.000086623 0.000174185 -0.000240257 -0.000048463 -0.000014322 0.000058310 0.000135647 -0.000020735 -0.000297051 -0.000002653 -0.000025877 0.000118200 0.000013160 0.000000019 0.000068109 0.000090647 -0.000012337 0.000120579 -0.000154134 0.000013288 0.000010498 -0.000043618 -0.000125249 -0.000033146 0.000050569 -0.000009912 -0.000019707 0.000025005 -0.000012026 -0.000020922 -0.000138118 0.000019851 -0.000000273 0.000033290 0.000000919 -0.000151542 0.000030777 -0.000026723 0.000024077 -0.000015266 -0.000002583 0.000022450 -0.000024336 -0.000003026 0.000081026 0.000049241 -0.000040891 -0.000016375 0.000028026 -0.000043360 0.000022631 0.000031824 -0.000006624 -0.000047215 -0.000050358 0.000019633 -0.000013445 0.000042204 -0.000001622 -0.000023027 -0.000009503 0.000024255 -0.000007412 0.000030879 0.000020783 0.000019727 0.000003072 0.000024603 0.000024657 -0.000024009 0.000000012 -0.000020457 0.000041349 -0.000001163 0.000017040 0.000003940 -0.000005208 0.000024783 -0.000021070 0.000025868 0.000005170 -0.000020548 -0.000003457 0.000052323 0.000004246 -0.000000939 -0.000019294 -0.000020015 -0.000004601 0.000026904 0.000016299 -0.000007395 289.6736999999998 AuxInfo=1/0/N:15,20,8,22,21,19,16,14,11,13,18,12,10,3,9,5,4,17,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38ClN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s9;s4;s7;s5;s10s11;s8;s9;s1s12;s13s17;s10;s12;s16;s19s21;s8;s8;s11;s13;s14;s15;s15;s15;s16;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000044289 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H16ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6736999999998 0 1 AuxInfo=1/0/N:15,20,8,22,21,19,16,14,11,13,18,12,10,3,9,5,4,17,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38ClN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s9;s4;s7;s5;s10s11;s8;s9;s1s12;s13s17;s10;s12;s16;s19s21;s8;s8;s11;s13;s14;s15;s15;s15;s16;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29841.inp" -scrdir="/scratch/" chk=000044289-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044289 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000317 0.000098 0.062288 0.013653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.888754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.2235699789 260 604 260 80 80 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 38 38 38 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 0 0 289.6736999999998 AuxInfo=1/0/N:15,20,8,22,21,19,16,14,11,13,18,12,10,3,9,5,4,17,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38ClN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s9;s4;s7;s5;s10s11;s8;s9;s1s12;s13s17;s10;s12;s16;s19s21;s8;s8;s11;s13;s14;s15;s15;s15;s16;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.208428 0.000000 6.092075 2.876340 0.000000 6.872083 2.469997 1.424808 0.000000 4.657042 2.476151 1.435229 2.458574 0.000000 6.445376 1.357995 2.479076 1.456406 2.810928 0.000000 4.132312 1.371781 2.489574 2.816699 1.458864 2.356187 0.000000 7.005319 4.398027 1.521755 2.563498 2.568077 3.887997 3.894962 0.000000 7.620654 2.419396 3.822438 2.529837 4.280134 1.469286 3.686459 5.093307 0.000000 8.923387 3.727473 4.323109 2.898538 5.149424 2.510184 4.865541 5.284514 1.436175 0.000000 8.318652 3.761884 2.527402 1.452219 3.815376 2.497846 4.265244 2.996268 2.874093 2.468667 0.000000 2.794198 2.414941 3.828548 4.271755 2.532433 3.667679 1.455359 5.100311 4.830900 6.131145 5.718968 0.000000 4.084300 3.758334 2.523856 3.799573 1.437343 4.244898 2.487343 2.992006 5.713273 6.572463 5.047429 2.884546 0.000000 9.198774 4.226313 3.784336 2.472280 4.929833 2.869020 5.067969 4.375814 2.489700 1.449173 1.379566 6.473917 6.258382 0.000000 7.546764 5.180563 2.554138 3.396514 3.410987 4.664640 4.679217 1.554845 5.780066 5.873839 3.618050 5.802074 3.636098 4.901540 0.000000 7.700812 2.838872 5.000711 3.840198 5.158001 2.521930 4.210072 6.377393 1.423855 2.466488 4.297558 5.020884 6.535946 3.787662 7.057018 0.000000 1.830081 3.664937 4.262921 5.072977 2.828399 4.783002 2.427405 5.230971 6.071154 7.290884 6.512011 1.394528 2.430832 7.446899 5.845842 6.381457 0.000000 2.778714 4.219264 3.788503 4.918696 2.461457 5.046896 2.847987 4.382881 6.470004 7.510092 6.264754 2.489256 1.390875 7.387611 4.933474 7.055315 1.426159 0.000000 10.089586 4.891315 5.750161 4.325597 6.540639 3.813479 6.133296 6.678470 2.471978 1.427067 3.770789 7.302070 7.971381 2.507433 7.209517 2.830558 8.536061 8.857502 0.000000 3.127348 2.854694 5.065908 5.188191 3.917200 4.210779 2.576764 6.451042 5.014399 6.430005 6.570982 1.511364 4.395905 7.073998 7.144717 4.766148 2.549983 3.881233 7.393564 0.000000 9.016545 4.242293 6.254775 4.986252 6.528908 3.806766 5.613588 7.549748 2.456527 2.839688 5.136931 6.387796 7.922134 4.288759 8.179014 1.403554 7.760868 8.458597 2.446789 5.999171 0.000000 10.134568 5.099076 6.573116 5.184809 7.127034 4.316161 6.445637 7.681854 2.846962 2.458381 4.926918 7.414349 8.559893 3.789336 8.247864 2.452132 8.742536 9.274194 1.402534 7.216980 1.424219 0.000000 7.939729 4.893911 2.166239 2.719205 3.422235 4.142123 4.618009 1.103776 5.139160 5.068075 2.656609 5.909383 3.981086 3.971404 2.182582 6.500241 6.151479 5.361570 6.390798 7.181984 7.553541 7.508670 0.000000 6.690651 4.894332 2.167298 3.420171 2.715383 4.612089 4.142257 1.103749 5.908745 6.214175 3.992227 5.142261 2.643417 5.362551 2.183257 7.121191 5.014395 3.970397 7.617650 6.579534 8.350784 8.570552 1.757587 0.000000 8.832989 4.661484 2.771566 2.204142 4.193752 3.489186 4.939917 2.635654 3.967949 3.453804 1.093966 6.385134 5.220571 2.137699 3.124019 5.391241 7.003915 6.541709 4.643722 7.384797 6.199446 5.889573 2.024447 3.630348 0.000000 4.920769 4.665846 2.781981 4.192680 2.201800 4.932403 3.486730 2.645934 6.389304 7.075288 5.235185 3.977676 1.093480 6.547527 3.157963 7.348821 3.418273 2.142754 8.498804 5.488978 8.706687 9.220272 3.633140 2.020095 5.177792 0.000000 10.270535 5.322660 4.675360 3.466820 5.914676 3.965580 6.144618 5.013625 3.472470 2.193202 2.150772 7.560632 7.189691 1.096624 5.416387 4.656364 8.503709 8.374930 2.723122 8.168826 4.912876 4.120523 4.437853 6.007588 2.463195 7.377257 0.000000 6.856664 5.132711 2.823316 3.826094 3.222987 4.877401 4.444944 2.206722 6.092365 6.393594 4.347358 5.368918 3.177919 5.602679 1.104519 7.248451 5.259810 4.315760 7.744380 6.730892 8.441542 8.662426 3.106621 2.554302 4.048164 2.727034 6.224010 0.000000 8.351871 6.244246 3.509977 4.353171 4.363828 5.691090 5.703073 2.202717 6.764128 6.732587 4.369118 6.784078 4.383199 5.625778 1.105018 8.080314 6.705405 5.655278 8.029607 8.169671 9.164812 9.144536 2.514783 2.514759 3.653123 3.681551 5.986524 1.790019 0.000000 8.096621 5.132655 2.822134 3.205180 3.845497 4.429229 4.897695 2.205628 5.338198 5.269192 3.144847 6.117915 4.368783 4.268315 1.104480 6.630755 6.367662 5.638669 6.522764 7.329483 7.642379 7.597697 2.551187 3.106284 2.678156 4.084484 4.701624 1.782868 1.790231 0.000000 6.851853 2.469692 5.092945 4.161676 4.939983 2.713884 3.761898 6.567315 2.162993 3.445929 4.921013 4.297400 6.217981 4.650179 7.273937 1.093355 5.689083 6.534063 3.923711 3.815663 2.183613 3.453230 6.839557 7.198994 6.001862 7.134761 5.599770 7.321880 8.337140 6.964118 0.000000 2.868894 5.311843 4.688075 5.909629 3.459807 6.124278 3.940983 5.035549 7.556059 8.569445 7.204594 3.460248 2.168558 8.380686 5.467966 8.146565 2.183962 1.093476 9.929452 4.733918 9.549576 10.365637 6.021090 4.452633 7.382787 2.481516 9.338432 4.770064 6.038976 6.278232 7.607100 0.000000 11.067988 5.860152 6.357671 4.949569 7.299369 4.688513 7.041082 7.095073 3.461297 2.181050 4.101875 8.274338 8.707920 2.726803 7.551597 3.927033 9.463238 9.684206 1.096492 8.444828 3.444707 2.173277 6.671805 8.066485 4.785183 9.137470 2.481819 8.189007 8.267468 6.797989 5.020133 10.737071 0.000000 3.032360 3.614730 5.746097 5.903018 4.563364 4.937586 3.308241 7.087084 5.689177 7.096866 7.273148 2.167772 4.900711 7.763986 7.588073 5.361109 2.878182 4.235112 8.014663 1.105643 6.525353 7.775484 7.897804 7.232077 8.075155 5.969998 8.850232 7.046671 8.616324 7.738581 4.384097 4.967665 9.069682 0.000000 3.019796 3.631727 5.745788 5.916715 4.562755 4.958522 3.313998 7.086521 5.720162 7.131274 7.295018 2.167241 4.898097 7.794713 7.916802 5.395709 2.872009 4.231035 8.054382 1.105565 6.564920 7.817282 7.774951 7.093667 8.095880 5.968824 8.884110 7.531579 8.901036 8.185473 4.414967 4.963173 9.110542 1.774082 0.000000 4.219628 2.339056 4.988278 4.805412 4.083113 3.613555 2.627374 6.468591 4.164621 5.599961 6.086697 2.144845 4.875586 6.401572 7.189303 3.742004 3.435543 4.634095 6.453211 1.098828 4.927539 6.181045 7.085721 6.752844 7.000485 5.953994 7.481377 6.899417 8.253062 7.230619 2.747407 5.585281 7.525764 1.798760 1.799617 0.000000 9.292521 4.891907 7.166312 5.962443 7.294265 4.689266 6.237025 8.518552 3.448333 3.935105 6.208084 6.813288 8.642116 5.384187 9.151172 2.169603 8.206757 9.043387 3.436223 6.188774 1.095428 2.185524 8.573226 9.279135 7.278791 9.493096 5.990970 9.345602 10.161749 8.635234 2.522205 10.121666 4.346830 6.630122 6.669980 5.090662 0.000000 11.141483 6.168618 7.651843 6.253433 8.222568 5.411703 7.523436 8.723539 3.942484 3.451990 5.899124 8.451113 9.655254 4.675645 9.258604 3.441565 9.794645 10.358351 2.170934 8.167319 2.187363 1.095547 8.502348 9.625325 6.808513 10.312664 4.821923 9.694855 10.128399 8.564396 4.358293 11.450608 2.507451 8.689697 8.733653 7.105683 2.513970 0.000000 C20H16ClN 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 0 0 289.6736999999998 AuxInfo=1/0/N:15,20,8,22,21,19,16,14,11,13,18,12,10,3,9,5,4,17,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38ClN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s9;s4;s7;s5;s10s11;s8;s9;s1s12;s13s17;s10;s12;s16;s19s21;s8;s8;s11;s13;s14;s15;s15;s15;s16;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4288957 0.1674926 0.1221006 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72140 LenC2= 12370 LenP2D= 39586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.53D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1285.05548121112 -1285.15795775688 -0.102476545759 -1285.34522066374 -0.187262906860 -1285.33972327228 0.005497391463 -1285.36591577929 -0.026192507017 -1285.37385289264 -0.007937113342 -1285.37406728119 -0.000214388554 -1285.37408946991 -0.000022188723 -1285.37409388880 -0.000004418883 -1285.37421031190 -0.000116423103 -1285.37421017435 0.000000137545 -1285.37421059951 -0.000000425151 -1285.37421098274 -0.000000383236 -1285.37421100200 -0.000000019261 -1285.37421100328 -0.000000001280 -1285.37421100351 -0.000000000225 -1285.37421100354 -0.000000000036 -1285.37421100351 0.000000000030 -1285.37421100 18 1.279786932181e+03 -6.505427210581e+03 2.192042497419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540403. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.44D+03 2.08D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.37D+02 2.86D+00. 114 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.68D+00 1.04D-01. 114 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.01D-03 3.00D-03. 85 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.37D-07 4.77D-05. 16 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.91D-11 3.78D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 5.17D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.020 -16.549 278.623 1.618 -8.122 102.214 868.226 -42.901 593.614 5.758 -31.939 163.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4007.300S 2017-05-11T10:03:53.000+02:00 -100.70184 -13.99575 -9.96599 -9.95144 -9.95049 -9.93716 -9.92976 -9.92955 -9.92806 -9.92374 -9.92273 -9.91993 -9.91908 -9.91603 -9.91534 -9.91436 -9.91224 -9.91104 -9.90974 -9.90463 -9.89830 -9.88340 -9.18087 -7.00641 -6.99318 -6.99254 -0.87373 -0.80945 -0.79302 -0.77379 -0.75574 -0.73062 -0.71179 -0.69376 -0.68572 -0.67049 -0.65681 -0.62227 -0.60190 -0.58238 -0.57467 -0.55784 -0.54028 -0.51474 -0.50403 -0.48103 -0.46817 -0.45538 -0.44182 -0.42761 -0.41767 -0.40613 -0.40234 -0.39334 -0.38815 -0.38340 -0.37870 -0.37157 -0.37052 -0.36761 -0.35654 -0.35097 -0.33759 -0.33606 -0.33416 -0.32546 -0.32077 -0.31420 -0.30903 -0.30415 -0.29704 -0.29437 -0.28663 -0.26721 -0.25601 -0.24695 -0.22554 -0.20949 -0.20672 -0.19232 -0.10251 -0.07394 -0.04518 -0.03430 -0.01447 -0.01349 0.00681 0.05303 0.07420 0.09302 0.09545 0.09855 0.10722 0.11136 0.11395 0.12514 0.12813 0.13285 0.13841 0.14519 0.14767 0.15319 0.15498 0.15748 0.16787 0.16964 0.17634 0.18768 0.19458 0.19745 0.19947 0.21005 0.21726 0.21930 0.22639 0.22908 0.23283 0.24118 0.24586 0.24850 0.25595 0.26169 0.26434 0.26971 0.27700 0.28011 0.28655 0.29040 0.29971 0.30207 0.30576 0.30631 0.31545 0.33285 0.33346 0.34557 0.34927 0.35080 0.35636 0.36173 0.36365 0.36891 0.37317 0.37541 0.37615 0.37924 0.38461 0.38843 0.39297 0.39993 0.40436 0.40773 0.41299 0.41673 0.42113 0.42528 0.43006 0.45087 0.45437 0.46403 0.46810 0.47282 0.48552 0.49059 0.50879 0.52007 0.53240 0.53399 0.54931 0.55151 0.56651 0.57055 0.58223 0.59440 0.60409 0.61271 0.61879 0.62322 0.63274 0.65546 0.66344 0.66790 0.67941 0.69415 0.71784 0.72194 0.73883 0.74605 0.76534 0.78452 0.80640 0.82314 0.83730 0.87066 0.87905 0.89503 0.90933 0.92772 0.93478 0.94383 0.96353 0.97967 0.98245 0.99111 1.00810 1.01204 1.01753 1.03384 1.07060 1.07937 1.08442 1.09175 1.09848 1.10698 1.12077 1.14136 1.15482 1.15621 1.18581 1.19804 1.20688 1.21766 1.22378 1.24089 1.26526 1.28778 1.29750 1.30702 1.36969 1.40398 1.43706 1.45424 1.48385 1.53860 5.87931 5.91754 5.93487 8.83106 22.26619 22.43011 22.47775 22.52989 22.56349 22.57764 22.58035 22.58620 22.62920 22.64134 22.64851 22.66376 22.68960 22.69467 22.71652 22.75357 22.77124 22.78200 22.79557 22.82149 31.58530 217.73519 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 37 38 Cl N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.051252 -0.048886 0.312085 0.280949 0.305837 -0.234452 -0.223305 -0.548326 0.239192 0.431218 -0.421859 0.462000 -0.407303 -0.509821 -0.688805 -0.383630 -0.324766 -0.290752 -0.438286 -0.805508 -0.241024 -0.241744 0.226112 0.224125 0.229200 0.235214 0.235237 0.233078 0.222817 0.234043 0.278923 0.255048 0.241916 0.239739 0.239535 0.273050 0.230970 0.229428 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl N C C C C C C C C C C C C C C C C C C C C -0.051252 -0.048886 0.312085 0.280949 0.305837 -0.234452 -0.223305 -0.098088 0.239192 0.431218 -0.192659 0.462000 -0.172089 -0.274584 0.001133 -0.104707 -0.324766 -0.035704 -0.196370 -0.053184 -0.010054 -0.012316 0.00000 7.73677249e-01 1.18785987e+00 -1.72844094e-02 4.21019868e+02 -1.65490648e+01 2.78622619e+02 1.61806070e+00 -8.12180107e+00 1.02213953e+02 -7.8999 -0.0023 -0.0010 -0.0006 3.4536 5.5754 47.3840 52.0005 62.0680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.3709 51.9807 61.9954 73.9245 80.9263 106.1077 116.2685 168.1392 179.7961 207.5481 223.7452 230.5969 269.7700 282.3378 291.8173 313.7488 335.2572 342.9068 404.5317 418.0901 426.5315 473.0791 499.0233 510.5178 533.6721 536.7359 566.6731 573.6229 581.8234 598.6244 615.9762 658.3548 669.0362 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