Gaussian 09 GINC-KIMIK2063 CBGUSER 000266294 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 438.0527999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,17,18,9,10,11,13,12,14,1,3,2,4,7,8,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:42ClClClClNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s1s9;s2s10s11;s3s9;s4s10s13;s7s9;s8s10;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s15;s16;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25903.inp" -scrdir="/scratch/" chk=000266294.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266294 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 35 35 35 35 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 3 3 3 2 2 2 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 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 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 R42 R43 R44 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 13 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 11 12 13 14 7 17 31 8 18 32 15 16 11 13 15 12 14 16 12 14 29 30 19 21 20 22 23 33 24 34 25 35 26 36 27 37 28 38 27 39 28 40 41 42 1.7079 1.7079 1.7079 1.7079 1.3506 1.4313 1.0236 1.3506 1.4313 1.0236 1.3074 1.3074 1.4043 1.4043 1.4757 1.4043 1.4043 1.4757 1.401 1.401 1.0968 1.0968 1.4101 1.4075 1.4101 1.4075 1.3962 1.0859 1.3962 1.0859 1.3941 1.0911 1.3941 1.0911 1.3978 1.0899 1.3978 1.0899 1.4 1.0904 1.4 1.0904 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 8 8 18 5 6 11 11 13 12 12 14 1 1 9 2 2 10 3 3 9 4 4 10 7 7 9 8 8 10 5 5 19 6 6 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 31 31 18 32 32 15 16 13 15 15 14 16 16 9 12 12 10 11 11 9 14 14 10 13 13 9 29 29 10 30 30 19 21 21 20 22 22 23 33 33 24 34 34 25 35 35 26 36 36 27 37 37 28 38 38 27 39 39 28 40 40 25 41 41 26 42 42 118.8428 122.749 118.4081 118.8428 122.7489 118.4082 119.6748 119.6747 118.4885 120.7436 120.7426 118.4886 120.743 120.7431 119.5951 119.6508 120.7529 119.5948 119.6505 120.7535 119.5946 119.6506 120.7535 119.5951 119.6508 120.7528 117.5743 127.9611 114.4647 117.5743 127.961 114.4647 116.8847 122.3816 120.7337 116.8846 122.3817 120.7337 119.0067 121.1735 119.8198 119.0067 121.1734 119.8199 119.0696 120.2829 120.6475 119.0696 120.2829 120.6474 120.6894 119.4153 119.8953 120.6894 119.4154 119.8952 120.7286 119.4528 119.8186 120.7287 119.4526 119.8187 119.7719 120.1615 120.0665 119.7719 120.1615 120.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 31 7 7 31 31 18 32 8 8 32 32 5 5 6 6 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 3 3 9 9 5 5 21 21 5 5 19 19 6 6 22 22 6 6 20 20 17 17 33 33 18 18 34 34 17 17 35 35 18 18 36 36 19 19 37 37 20 20 38 38 21 21 39 39 22 22 40 40 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 17 17 17 17 8 8 18 18 18 18 15 15 16 16 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 15 15 19 21 19 21 16 16 20 22 20 22 9 29 10 30 1 12 1 12 3 14 3 14 7 29 7 29 2 11 2 11 4 13 4 13 8 30 8 30 2 10 2 10 4 10 4 10 23 33 23 33 25 35 25 35 24 34 24 34 26 36 26 36 27 37 27 37 28 38 28 38 27 39 27 39 28 40 28 40 25 41 25 41 26 42 26 42 23 41 23 41 24 42 24 42 179.9765 0.0291 -179.9781 0.0284 -0.0284 179.978 179.9736 0.0356 -179.977 0.0305 -0.0363 179.9712 -179.9896 -0.0164 179.9986 -0.0141 178.7838 -0.8119 0.5983 -178.9974 -178.7844 0.8121 -0.5989 178.9976 -90.9298 89.0934 90.9258 -89.051 -178.784 0.8124 -0.5989 178.9975 178.784 -0.8123 0.5989 -178.9974 90.9217 -89.0673 -90.9343 89.0768 0.0004 -179.5958 179.5959 -0.0003 0.0002 179.5962 -179.5961 0.0 -179.9924 0.0065 0.0013 -179.9998 179.9925 -0.0069 -0.0008 179.9997 -179.9912 0.0074 0.0014 -180.0 179.9913 -0.0081 -0.001 179.9997 -0.0009 179.9992 -179.9998 0.0003 -0.0011 179.9991 -179.9997 0.0005 0.0 -179.9997 179.9995 -0.0002 0.0002 -179.9997 179.9995 -0.0003 0.0001 -179.9999 180.0 0.0 0.0003 -179.9999 -179.9999 -0.0001 0.0003 -179.9997 -180.0 0.0 0.0002 -179.9997 -179.9999 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 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 42 42 42 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= 22578 NPrTT= 112254 LenC2= 15867 LenP2D= 46043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.79D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01087 0.01087 0.01278 0.01278 0.01509 0.01509 0.01719 0.01751 0.01751 0.01763 0.01769 0.01769 0.01949 0.01949 0.01991 0.01991 0.02033 0.02043 0.02045 0.02045 0.02047 0.02054 0.02059 0.02060 0.02062 0.02076 0.02076 0.02102 0.02102 0.02106 0.02106 0.02118 0.02118 0.02129 0.02129 0.02135 0.02135 0.02917 0.02917 0.15258 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.17052 0.22000 0.22000 0.22000 0.22000 0.22000 0.22002 0.22025 0.22178 0.23485 0.23518 0.24977 0.24978 0.24995 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25078 0.28070 0.30922 0.34036 0.34039 0.34682 0.34684 0.34768 0.34770 0.34819 0.34826 0.34955 0.34955 0.34955 0.35062 0.35157 0.35157 0.35282 0.35286 0.35346 0.40802 0.40858 0.41034 0.41056 0.41594 0.41603 0.41640 0.41658 0.43753 0.43762 0.44649 0.44667 0.44916 0.45115 0.45122 0.45172 0.45929 0.45963 0.46076 0.46456 0.47461 0.49462 0.54901 0.57080 0.65178 0.68415 RFO step: Lambda=-1.66299864D-05. 1 2 3 0.00323710 0.00000749 0.00000000 0.00000153 0.00000021 0.00000021 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 R42 R43 R44 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.41527 3.41527 3.41527 3.41527 2.57555 2.67378 1.94766 2.57555 2.67378 1.94766 2.47982 2.47982 2.67778 2.67778 2.82435 2.67778 2.67778 2.82435 2.67033 2.67033 2.09282 2.09282 2.68290 2.68227 2.68290 2.68227 2.66579 2.07528 2.66579 2.07528 2.66437 2.06492 2.66437 2.06492 2.67320 2.07082 2.67320 2.07082 2.67540 2.07118 2.67540 2.07118 2.06932 2.06932 2.11344 2.10631 2.06344 2.11344 2.10631 2.06344 2.08246 2.08247 2.05276 2.11489 2.11485 2.05276 2.11487 2.11487 2.06844 2.09963 2.11511 2.06842 2.09963 2.11512 2.06842 2.09964 2.11513 2.06843 2.09963 2.11511 2.08907 2.15270 2.04142 2.08907 2.15270 2.04142 2.06899 2.11863 2.09556 2.06899 2.11863 2.09556 2.09208 2.09646 2.09465 2.09208 2.09646 2.09465 2.08248 2.07851 2.12220 2.08248 2.07851 2.12220 2.10297 2.08333 2.09689 2.10297 2.08333 2.09689 2.11292 2.07848 2.09178 2.11292 2.07848 2.09178 2.08036 2.10061 2.10222 2.08036 2.10061 2.10222 3.14153 -0.00001 -3.14158 0.00001 -0.00004 3.14155 -3.14159 0.00003 -3.14159 0.00000 -0.00003 3.14157 -3.14152 -0.00002 -3.14155 0.00000 3.11610 -0.02086 0.01395 -3.12300 -3.11614 0.02085 -0.01399 3.12300 -1.59082 1.55086 1.59163 -1.54988 -3.11611 0.02086 -0.01397 3.12300 3.11612 -0.02086 0.01398 -3.12300 1.59131 -1.55024 -1.59114 1.55050 0.00002 -3.13687 3.13689 0.00000 0.00002 3.13691 -3.13689 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00006 -0.00006 -0.00006 -0.00006 -0.00056 0.00006 -0.00014 -0.00056 0.00006 -0.00014 -0.00045 -0.00045 0.00044 0.00044 -0.00071 0.00044 0.00044 -0.00071 -0.00103 -0.00103 -0.00013 -0.00013 -0.00007 -0.00014 -0.00007 -0.00014 -0.00007 -0.00017 -0.00007 -0.00017 -0.00023 0.00001 -0.00023 0.00001 -0.00027 -0.00006 -0.00027 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00045 0.00027 0.00018 -0.00045 0.00027 0.00018 -0.00086 -0.00086 -0.00062 0.00031 0.00031 -0.00062 0.00031 0.00031 0.00005 -0.00036 0.00031 0.00005 -0.00036 0.00031 0.00005 -0.00036 0.00031 0.00005 -0.00036 0.00031 -0.00026 0.00039 -0.00013 -0.00026 0.00039 -0.00013 -0.00010 0.00006 0.00004 -0.00010 0.00006 0.00004 -0.00008 0.00008 -0.00001 -0.00008 0.00008 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -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 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00111 0.00111 0.00111 0.00111 -0.00060 0.00012 -0.00033 -0.00060 0.00012 -0.00033 -0.00032 -0.00032 0.00093 0.00093 -0.00235 0.00093 0.00093 -0.00235 -0.00212 -0.00212 -0.00040 -0.00040 -0.00007 -0.00017 -0.00007 -0.00017 -0.00011 -0.00049 -0.00011 -0.00049 -0.00052 0.00003 -0.00052 0.00003 -0.00063 -0.00018 -0.00063 -0.00018 -0.00014 -0.00022 -0.00014 -0.00022 -0.00026 -0.00026 -0.00165 0.00092 0.00073 -0.00165 0.00092 0.00073 -0.00255 -0.00255 -0.00296 0.00148 0.00145 -0.00296 0.00146 0.00147 -0.00062 -0.00087 0.00148 -0.00062 -0.00087 0.00148 -0.00062 -0.00087 0.00148 -0.00062 -0.00087 0.00148 -0.00087 0.00194 -0.00107 -0.00087 0.00194 -0.00107 -0.00025 0.00025 0.00000 -0.00025 0.00025 0.00000 -0.00018 0.00032 -0.00014 -0.00018 0.00032 -0.00014 0.00001 0.00013 -0.00014 0.00001 0.00013 -0.00014 0.00013 -0.00004 -0.00009 0.00013 -0.00004 -0.00009 0.00004 0.00009 -0.00013 0.00004 0.00009 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 0.00001 0.00000 0.00004 0.00003 0.00004 0.00001 0.00001 0.00001 0.00005 0.00005 -0.00010 0.00000 -0.00005 0.00001 -0.00143 0.00005 -0.00039 0.00108 0.00143 -0.00006 0.00039 -0.00110 -0.00031 -0.00041 0.00086 0.00076 0.00143 -0.00006 0.00040 -0.00110 -0.00142 0.00005 -0.00039 0.00108 0.00072 0.00066 -0.00046 -0.00051 0.00000 0.00151 -0.00150 0.00001 0.00000 -0.00150 0.00151 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.41638 3.41638 3.41638 3.41638 2.57495 2.67390 1.94734 2.57495 2.67390 1.94734 2.47951 2.47951 2.67872 2.67871 2.82200 2.67872 2.67872 2.82200 2.66822 2.66821 2.09242 2.09242 2.68283 2.68210 2.68283 2.68210 2.66569 2.07480 2.66569 2.07480 2.66384 2.06495 2.66384 2.06495 2.67257 2.07064 2.67257 2.07064 2.67525 2.07096 2.67525 2.07096 2.06906 2.06906 2.11179 2.10722 2.06417 2.11179 2.10722 2.06417 2.07991 2.07991 2.04979 2.11636 2.11630 2.04979 2.11632 2.11634 2.06782 2.09876 2.11659 2.06780 2.09876 2.11661 2.06779 2.09877 2.11661 2.06782 2.09876 2.11659 2.08820 2.15464 2.04034 2.08820 2.15465 2.04034 2.06874 2.11888 2.09556 2.06874 2.11888 2.09556 2.09190 2.09678 2.09451 2.09190 2.09677 2.09451 2.08248 2.07865 2.12205 2.08248 2.07865 2.12205 2.10310 2.08328 2.09680 2.10310 2.08328 2.09680 2.11296 2.07857 2.09165 2.11296 2.07857 2.09165 2.08036 2.10061 2.10222 2.08036 2.10061 2.10222 -3.14158 0.00003 -3.14157 0.00002 0.00000 3.14159 -3.14155 0.00004 -3.14158 0.00001 0.00002 -3.14157 3.14157 -0.00001 3.14159 0.00001 3.11467 -0.02081 0.01356 -3.12192 -3.11471 0.02079 -0.01360 3.12191 -1.59113 1.55045 1.59249 -1.54912 -3.11469 0.02079 -0.01357 3.12191 3.11470 -0.02081 0.01358 -3.12192 1.59202 -1.54958 -1.59159 1.54998 0.00002 -3.13535 3.13539 0.00002 0.00001 3.13541 -3.13538 0.00002 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001029 0.000221 0.009597 0.003232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.464360e-05 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 R42 R43 R44 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 13 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 11 12 13 14 7 17 31 8 18 32 15 16 11 13 15 12 14 16 12 14 29 30 19 21 20 22 23 33 24 34 25 35 26 36 27 37 28 38 27 39 28 40 41 42 1.8073 1.8073 1.8073 1.8073 1.3629 1.4149 1.0307 1.3629 1.4149 1.0307 1.3123 1.3123 1.417 1.417 1.4946 1.417 1.417 1.4946 1.4131 1.4131 1.1075 1.1075 1.4197 1.4194 1.4197 1.4194 1.4107 1.0982 1.4107 1.0982 1.4099 1.0927 1.4099 1.0927 1.4146 1.0958 1.4146 1.0958 1.4158 1.096 1.4158 1.096 1.095 1.095 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 17 8 8 18 5 6 11 11 13 12 12 14 1 1 9 2 2 10 3 3 9 4 4 10 7 7 9 8 8 10 5 5 19 6 6 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 31 31 18 32 32 15 16 13 15 15 14 16 16 9 12 12 10 11 11 9 14 14 10 13 13 9 29 29 10 30 30 19 21 21 20 22 22 23 33 33 24 34 34 25 35 35 26 36 36 27 37 37 28 38 38 27 39 39 28 40 40 25 41 41 26 42 42 121.0912 120.6826 118.2263 121.0911 120.6826 118.2263 119.3164 119.3165 117.6143 121.1742 121.172 117.6143 121.1729 121.1733 118.5129 120.2997 121.1869 118.5118 120.3 121.1877 118.5115 120.3003 121.1877 118.5125 120.3 121.1869 119.6947 123.3407 116.9645 119.6948 123.3407 116.9645 118.5442 121.3888 120.067 118.5443 121.3887 120.067 119.8675 120.1181 120.0144 119.8675 120.118 120.0145 119.3171 119.09 121.5929 119.3171 119.09 121.5929 120.4912 119.3658 120.143 120.4912 119.3658 120.143 121.0614 119.0883 119.8503 121.0614 119.0883 119.8503 119.1958 120.3559 120.4483 119.1958 120.3559 120.4483 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 = -0.0001|-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 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 17 31 7 7 31 31 18 32 8 8 32 32 5 5 6 6 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 3 3 9 9 5 5 21 21 5 5 19 19 6 6 22 22 6 6 20 20 17 17 33 33 18 18 34 34 17 17 35 35 18 18 36 36 19 19 37 37 20 20 38 38 21 21 39 39 22 22 40 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 17 17 17 17 8 8 18 18 18 18 15 15 16 16 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 15 15 19 21 19 21 16 16 20 22 20 22 9 29 10 30 1 12 1 12 3 14 3 14 7 29 7 29 2 11 2 11 4 13 4 13 8 30 8 30 2 10 2 10 4 10 4 10 23 33 23 33 25 35 25 35 24 34 24 34 26 36 26 36 27 37 27 37 28 38 28 38 27 39 27 39 28 40 28 40 25 41 25 41 26 42 26 42 23 41 23 41 24 42 24 -180.0034 -0.0004 -179.9992 0.0007 -0.0022 179.9977 -180.0 0.0016 -179.9999 0.0002 -0.0015 -180.0013 180.0044 -0.0009 180.0026 0.0 178.5392 -1.1951 0.7993 -178.9349 -178.5415 1.1949 -0.8016 178.9348 -91.1472 88.8577 91.1934 -88.8016 -178.5402 1.1949 -0.8003 178.9348 178.5406 -1.1951 0.8007 -178.935 91.1753 -88.8224 -91.1654 88.837 0.001 -179.7293 179.7306 0.0002 0.0009 179.7319 -179.7308 0.0002 180.0001 0.0002 0.0001 -179.9998 -180.0001 -0.0003 -0.0001 179.9997 -179.9998 0.0004 0.0001 -179.9997 179.9997 -0.0003 -0.0002 -180.0002 -0.0001 -180.0 179.9999 0.0 0.0001 180.0 179.9999 -0.0002 0.0 -180.0 -179.9998 0.0002 0.0002 -179.9997 180.0002 0.0002 0.0 179.9999 -180.0001 -0.0002 -0.0001 179.9997 -180.0 -0.0003 0.0 180.0001 180.0 0.0001 -0.0001 -179.9998 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 438.0527999999997 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11.449753 3.747471 10.155766 4.267006 8.713672 6.478752 8.203502 7.116293 8.203378 7.116157 10.015218 5.578743 11.869225 2.441794 13.276590 2.821058 11.050571 1.409923 13.882438 2.441169 11.786869 0.000000 7.857791 10.442422 7.858748 10.443183 4.250048 12.774449 5.107179 11.462242 7.468433 9.893116 8.155507 9.336071 8.155941 9.336453 6.379469 11.245902 2.835498 13.240472 2.452793 14.652218 2.460095 12.449362 1.414598 15.282368 1.415758 13.200414 0.000000 10.442890 7.858376 10.442702 7.858154 12.774439 4.250048 11.462232 5.107176 9.893109 7.468429 9.336301 8.155768 9.336210 8.155670 11.245894 6.379467 13.240464 2.835498 14.652210 2.452793 12.449358 2.460094 15.282364 1.414599 13.200414 1.415758 14.613428 0.000000 3.449953 5.835123 3.449093 5.834619 2.601628 8.643943 2.132147 7.338195 2.227406 4.967041 3.138607 4.418087 3.138201 4.417801 1.107472 6.433248 4.014264 9.717660 4.901736 11.033150 4.859527 9.661706 6.271727 12.155245 6.235526 10.932996 6.849488 12.120403 0.000000 5.834793 3.449403 5.834947 3.449643 8.643942 2.601631 7.338194 2.132148 4.967040 2.227406 4.417909 3.138351 4.417978 3.138456 6.433247 1.107472 9.717661 4.014267 11.033149 4.901741 9.661712 4.859526 12.155247 6.271731 10.933005 6.235525 12.120410 6.849490 6.842252 0.000000 4.751607 7.615484 4.751400 7.615372 1.030659 10.475237 2.086484 9.121494 4.034818 6.913852 4.920200 6.298492 4.920131 6.298441 2.544475 8.408376 2.107989 11.388378 2.602935 12.768243 3.386991 11.090249 4.008323 13.764110 4.548369 12.233788 4.809036 13.529022 2.373353 8.972417 0.000000 7.615379 4.751426 7.615481 4.751584 10.475238 1.030659 9.121496 2.086485 6.913855 4.034820 6.298449 4.920139 6.298488 4.920196 8.408378 2.544477 11.388382 2.107989 12.768246 2.602937 11.090258 3.386991 13.764116 4.008325 12.233800 4.548370 13.529032 4.809037 8.972421 2.373358 10.942521 0.000000 6.729338 9.728829 6.729358 9.728866 2.663044 12.591910 4.024017 11.229122 6.299109 9.144086 7.127100 8.505748 7.127131 8.505775 4.845781 10.630234 2.187774 13.392714 1.098193 14.798468 3.455117 12.937528 2.178509 15.697534 3.919250 13.968998 3.446591 15.321941 4.749746 11.265773 2.381042 13.136360 0.000000 9.728820 6.729308 9.728880 6.729394 12.591911 2.663045 11.229123 4.024018 9.144088 6.299113 8.505755 7.127105 8.505773 7.127132 10.630236 4.845785 13.392717 2.187774 14.798470 1.098193 12.937535 3.455117 15.697539 2.178510 13.969009 3.919251 15.321950 3.446591 11.265777 4.749753 13.136360 2.381045 15.251933 0.000000 5.156076 7.246206 5.157461 7.247237 2.699477 9.317859 2.524127 8.005058 4.417905 6.526012 5.037838 6.057808 5.038491 6.058356 3.776116 7.827321 2.171828 9.817817 3.442959 11.234620 1.092711 9.100433 3.925952 11.929558 2.190005 9.959727 3.457484 11.357460 4.653070 8.743578 3.721858 10.074229 4.348672 11.876975 0.000000 7.246859 5.156946 7.246568 5.156577 9.317850 2.699475 8.005049 2.524123 6.526002 4.417897 6.058146 5.038241 6.058000 5.038073 7.827312 3.776110 9.817811 2.171829 11.234615 3.442959 9.100432 1.092711 11.929557 3.925952 9.959731 2.190004 11.357465 3.457484 8.743570 4.653067 10.074218 3.721857 11.876967 4.348672 8.008919 0.000000 8.561786 11.474460 8.562223 11.474819 4.604263 14.151182 5.827408 12.801553 8.248788 10.953619 9.013920 10.330978 9.014128 10.331161 6.913168 12.394358 3.439305 14.771942 2.169559 16.191671 3.929194 14.113727 1.095832 16.937886 3.437943 14.978019 2.181466 16.378166 7.046175 13.153593 4.700914 14.812037 2.497393 16.770066 5.021720 13.023881 0.000000 11.474662 8.562029 11.474615 8.561980 14.151177 4.604264 12.801549 5.827407 10.953617 8.248788 10.331082 9.014037 10.331054 9.014010 12.394355 6.913170 14.771939 3.439305 16.191668 2.169559 14.113727 3.929194 16.937886 1.095832 14.978023 3.437943 16.378169 2.181466 13.153592 7.046181 14.812032 4.700917 16.770061 2.497393 13.023882 5.021720 18.030375 0.000000 7.401463 9.474747 7.402920 9.475935 4.632873 11.349792 4.923040 10.105993 6.932604 8.899518 7.485419 8.444355 7.486082 8.444947 6.222162 10.107675 3.431837 11.641065 3.917073 13.027150 2.166026 10.717509 3.435972 13.531194 1.096022 11.341053 2.179521 12.756337 6.993013 11.084599 5.510347 12.192404 5.015266 13.785108 2.515357 9.638722 4.346947 14.622163 0.000000 9.475502 7.402381 9.475158 7.401984 11.349776 4.632872 10.105978 4.923036 8.899506 6.932595 8.444720 7.485828 8.444560 7.485654 10.107661 6.222157 11.641053 3.431837 13.027138 3.917073 10.717500 2.166026 13.531186 3.435972 11.341049 1.096022 12.756333 2.179521 11.084586 6.993011 12.192389 5.510347 13.785095 5.015266 9.638713 2.515356 14.622156 4.346947 10.810180 0.000000 8.851861 11.384293 8.852889 11.385136 5.345064 13.631024 6.180295 12.340328 8.516980 10.869609 9.175607 10.323035 9.176072 10.323451 7.461889 12.190601 3.930535 14.024225 3.445353 15.425844 3.451102 13.163365 2.183088 15.988741 2.185120 13.834608 1.095038 15.250366 7.944451 13.093810 5.886443 14.418856 4.351024 16.137397 4.363951 12.076814 2.518282 17.082649 2.516219 13.322500 0.000000 11.384816 8.852494 11.384598 8.852245 13.631012 5.345063 12.340316 6.180292 10.869601 8.516975 10.323287 9.175888 10.323184 9.175779 12.190591 7.461887 14.024215 3.930534 15.425835 3.445353 13.163359 3.451102 15.988735 2.183088 13.834606 2.185120 15.250364 1.095038 13.093802 7.944453 14.418844 5.886444 16.137385 4.351025 12.076807 4.363950 17.082644 2.518281 13.322501 2.516219 15.833008 0.000000 0.2041136 0.0521926 0.0512155 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= 294 294 294 294 294 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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= 22578 NPrTT= 112254 LenC2= 15593 LenP2D= 45149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.33D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 288 288 288 290 290 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2827.60930172868 -2827.68906993369 -0.079768205014 -2827.84623992589 -0.157169992195 -2827.36428338501 0.481956540872 -2827.95347777254 -0.589194387527 -2827.99797014682 -0.044492374283 -2828.00004277391 -0.002072627091 -2828.00017529967 -0.000132525756 -2828.00018603972 -0.000010740049 -2828.00025005191 -0.000064012193 -2828.00025658236 -0.000006530443 -2828.00025062612 0.000005956234 -2828.00025843925 -0.000007813128 -2828.00025869787 -0.000000258624 -2828.00025870292 -0.000000005048 -2828.00025870338 -0.000000000458 -2828.00025870336 0.000000000015 -2828.00025870337 -0.000000000004 -2828.00025870 18 2.819524282624e+03 -1.258123678944e+04 3.978650806542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369514 IEndB= 369514 NGot= 402653184 MDV= 402416251 LenX= 402416251 LenY= 402300210 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. -4.75548806e-05 1.10024973e+00 7.81742867e-05 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 17 17 17 17 7 7 7 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 -0.027710053 0.000482684 0.042346596 0.027724073 0.000485024 0.042337303 -0.027724175 0.000501817 -0.042337314 0.027710322 0.000503695 -0.042346674 -0.007214857 -0.021527534 -0.000025391 0.007216662 -0.021526289 0.000025447 0.000858196 0.005737731 0.000014029 -0.000858244 0.005737053 -0.000014787 0.002746998 -0.000476838 0.000010741 -0.002747192 -0.000476136 -0.000002752 0.014977484 0.000029809 -0.030726325 -0.014986038 0.000027923 -0.030718997 0.014986810 0.000016836 0.030718644 -0.014978538 0.000015227 0.030726969 0.005296325 -0.001324992 -0.000020908 -0.005296983 -0.001324450 0.000011555 0.002215776 0.022522779 0.000020502 -0.002215941 0.022522513 -0.000015224 0.001723189 -0.000790769 0.000000706 -0.001724587 -0.000790205 -0.000000778 0.012288353 0.003930128 0.000005441 -0.012288925 0.003928218 -0.000002387 -0.011481747 0.001309744 -0.000004950 0.011482148 0.001309088 0.000003761 0.002952286 -0.008314736 -0.000002393 -0.002952437 -0.008315122 0.000001172 -0.004897404 -0.010724195 -0.000004370 0.004898869 -0.010722962 0.000000388 -0.010143144 0.002108395 0.000007069 0.010142749 0.002109025 -0.000006016 -0.001419383 0.004433059 0.000005097 0.001419010 0.004432673 -0.000005354 -0.002561525 0.007279400 0.000001874 0.002561171 0.007279688 -0.000000424 0.000857822 0.002447417 0.000000860 -0.000857753 0.002447362 -0.000000207 -0.004086059 0.000015151 -0.000001545 0.004085790 0.000015636 0.000000891 0.002038778 -0.002957071 -0.000000489 -0.002038146 -0.002956862 0.000000001 -0.003032704 -0.004700011 -0.000002168 0.003033024 -0.004699904 0.000000408 0.042346674 0.012172596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2828.02483088251 -2828.02494884916 -0.000117966653 -2828.02485197874 0.000096870421 -2828.02498450126 -0.000132522517 -2828.02498883262 -0.000004331363 -2828.02521386487 -0.000225032249 -2828.02521963949 -0.000005774618 -2828.02521917879 0.000000460694 -2828.02521975405 -0.000000575253 -2828.02521975771 -0.000000003664 -2828.02521975825 -0.000000000543 -2828.02521975837 -0.000000000116 -2828.02521975842 -0.000000000046 -2828.02521976 13 2.817978519746e+03 -1.246077783607e+04 3.919165490055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369514 IEndB= 369514 NGot= 402653184 MDV= 402416251 LenX= 402416251 LenY= 402300210 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74385 1.22399 0.97504 1.00946 1.09638 0.92021 1.79800 1.80234 1.78679 0.22736 0.22748 0.22840 0.86685 0.91641 0.72218 0.82673 0.95579 0.64100 0.74385 1.22399 0.97504 1.00946 1.09638 0.92021 1.79801 1.80234 1.78679 0.22736 0.22748 0.22840 0.86689 0.91641 0.72214 0.82679 0.95579 0.64094 0.74385 1.22399 0.97504 1.00946 1.09638 0.92021 1.79801 1.80234 1.78679 0.22736 0.22748 0.22840 0.86689 0.91641 0.72215 0.82679 0.95579 0.64095 0.74385 1.22399 0.97504 1.00946 1.09638 0.92021 1.79800 1.80234 1.78679 0.22736 0.22748 0.22840 0.86685 0.91641 0.72219 0.82673 0.95578 0.64100 1.15911 0.83113 0.82348 0.75764 0.89914 0.98892 1.21536 0.10338 0.19248 0.46145 1.15911 0.83113 0.82348 0.75764 0.89914 0.98892 1.21536 0.10337 0.19248 0.46145 1.15986 0.83023 0.90275 0.73690 0.87116 1.16512 0.84392 -0.03424 0.17363 0.25628 1.15986 0.83023 0.90275 0.73690 0.87115 1.16513 0.84392 -0.03426 0.17366 0.25628 1.17433 0.81388 0.75441 0.36897 0.91374 0.80141 0.88738 -0.10352 0.18032 -0.44078 1.17433 0.81388 0.75441 0.36897 0.91374 0.80141 0.88738 -0.10352 0.18032 -0.44078 1.17444 0.81380 0.73585 0.73692 0.88748 0.84661 0.81412 0.06323 0.25407 0.02111 1.17444 0.81380 0.73585 0.73693 0.88751 0.84662 0.81409 0.06322 0.25407 0.02110 1.17444 0.81380 0.73585 0.73694 0.88751 0.84662 0.81409 0.06322 0.25407 0.02111 1.17444 0.81380 0.73585 0.73693 0.88748 0.84662 0.81412 0.06322 0.25406 0.02111 1.17423 0.81424 0.74871 0.50607 0.88099 0.89323 0.85319 0.07711 0.16653 0.28598 1.17423 0.81424 0.74871 0.50607 0.88099 0.89323 0.85319 0.07709 0.16654 0.28598 1.17441 0.81413 0.77086 0.28070 0.91281 0.85474 0.80390 -0.15080 -0.13436 0.19532 1.17441 0.81413 0.77086 0.28070 0.91280 0.85475 0.80390 -0.15079 -0.13437 0.19532 1.17433 0.81418 0.74637 0.53564 0.89804 0.93068 0.80244 0.06339 0.18018 0.27163 1.17433 0.81418 0.74637 0.53564 0.89804 0.93068 0.80244 0.06339 0.18018 0.27163 1.17434 0.81416 0.75082 0.53576 0.95526 0.89193 0.78181 0.16524 0.05608 0.24253 1.17434 0.81416 0.75082 0.53576 0.95526 0.89193 0.78181 0.16523 0.05608 0.24253 1.17443 0.81418 0.75749 0.51278 0.93826 0.91009 0.75221 0.13353 -0.04547 0.24359 1.17443 0.81418 0.75749 0.51278 0.93826 0.91009 0.75221 0.13353 -0.04547 0.24359 1.17443 0.81414 0.75675 0.52485 0.91825 0.93471 0.74611 -0.03575 0.11074 0.24740 1.17443 0.81414 0.75675 0.52485 0.91825 0.93472 0.74611 -0.03576 0.11075 0.24740 1.17440 0.81421 0.75292 0.52652 0.91356 0.92406 0.77238 0.03677 0.09450 0.25461 1.17440 0.81421 0.75292 0.52652 0.91357 0.92406 0.77238 0.03678 0.09449 0.25461 0.50903 0.25833 0.50903 0.25833 0.49481 0.23321 0.49481 0.23321 0.51472 0.26882 0.51472 0.26882 0.51074 0.21492 0.51074 0.21491 0.51604 0.26003 0.51604 0.26003 0.51574 0.25883 0.51574 0.25883 0.51562 0.25612 0.51562 0.25612 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 39 40 41 42 Cl Cl Cl Cl N N N 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 0.031739 0.031731 0.031727 0.031735 -0.432081 -0.432081 0.094396 0.094396 0.649848 0.649848 -0.347616 -0.347624 -0.347635 -0.347627 -0.400272 -0.400272 0.478298 0.478297 -0.416866 -0.416866 -0.367925 -0.367925 -0.191093 -0.191093 -0.191632 -0.191632 -0.263934 -0.263934 0.232646 0.232646 0.271980 0.271980 0.216459 0.216459 0.274341 0.274341 0.223924 0.223924 0.225427 0.225427 0.228268 0.228268 0.00000 -4.74428766e-05 1.18155219e+00 1.44150628e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 3.0032 0.0004 3.0032 -147.8656 -170.6919 -203.7596 0.0010 0.0112 0.0060 26.2401 3.4138 -29.6539 0.0010 0.0112 0.0060 -0.0221 -187.0938 -0.0508 0.0027 30.7141 -0.0106 -0.0066 -46.6041 -0.0218 0.0441 -19351.5029 -3507.4479 -2649.3698 -0.3064 0.5626 -0.3199 0.1326 -0.0698 -0.0101 -3813.2161 -4670.1591 -1155.2793 0.1919 -0.0772 -0.1404 0 -2828.0252198 8.101E-9 4.049E-4 19.5088603,2.5380923,-22.0469526,0.0007806,0.0082952,0.0044552 C01 [X(C20H14Cl4N4)] -0.0000474 1.1815522 0.0001442 @ 0.000134424 0.000026583 0.000009289 -0.000133521 0.000026609 0.000010118 0.000133362 0.000026583 -0.000010302 -0.000134261 0.000026557 -0.000009505 0.000334301 0.000955524 0.000001202 -0.000334635 0.000955698 0.000000091 0.000175993 -0.000518083 -0.000000088 -0.000176015 -0.000518005 -0.000000162 -0.001924309 -0.000078445 0.000004362 0.001924265 -0.000078360 -0.000002366 0.001499299 -0.000017084 0.000136299 -0.001499625 -0.000015568 0.000135944 0.001499799 -0.000014198 -0.000135689 -0.001499469 -0.000016024 -0.000136003 -0.000317258 -0.000012881 -0.000004142 0.000317571 -0.000012867 0.000002135 0.000192213 -0.000452398 0.000000978 -0.000192017 -0.000452512 -0.000000640 -0.000032666 0.000238175 -0.000000122 0.000032550 0.000238228 0.000000350 -0.000199909 -0.000021615 -0.000000031 0.000199886 -0.000021728 -0.000000125 0.000138292 -0.000201058 -0.000000199 -0.000138312 -0.000201170 0.000000000 0.000117058 0.000130393 0.000000093 -0.000117112 0.000130411 0.000000114 -0.000108242 0.000174662 0.000000107 0.000108306 0.000174717 -0.000000101 0.000281601 -0.000011540 -0.000001650 -0.000281603 -0.000011578 0.000000459 0.000024567 -0.000143409 -0.000000194 -0.000024596 -0.000143414 -0.000000334 0.000036008 -0.000168627 0.000000056 -0.000036011 -0.000168642 -0.000000085 0.000007933 -0.000032027 0.000000157 -0.000007897 -0.000031990 -0.000000170 0.000060607 -0.000005844 0.000000084 -0.000060602 -0.000005860 -0.000000058 -0.000046259 0.000056167 -0.000000024 0.000046271 0.000056159 0.000000074 0.000050736 0.000069235 -0.000000086 -0.000050724 0.000069227 0.000000163 438.0527999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,17,18,9,10,11,13,12,14,1,3,2,4,7,8,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:42ClClClClNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s1s9;s2s10s11;s3s9;s4s10s13;s7s9;s8s10;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s15;s16;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000266294 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H14Cl4N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 438.0527999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,17,18,9,10,11,13,12,14,1,3,2,4,7,8,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:42ClClClClNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s1s9;s2s10s11;s3s9;s4s10s13;s7s9;s8s10;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s15;s16;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22879.inp" -scrdir="/scratch/" chk=000266294-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 000266294 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 35 35 35 35 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 3 3 3 2 2 2 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 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 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| 0.001924 0.000405 0.006743 0.002958 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.687285e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2895.6085918023 340 776 340 115 115 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 42 42 42 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 0 0 0 0 438.0527999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,17,18,9,10,11,13,12,14,1,3,2,4,7,8,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:42ClClClClNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s1s9;s2s10s11;s3s9;s4s10s13;s7s9;s8s10;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s15;s16;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236721 0.000000 5.544747 6.420324 0.000000 6.420335 5.544747 3.236735 0.000000 4.486048 7.229651 4.486354 7.229865 0.000000 7.229766 4.486209 7.229751 4.486192 9.930833 0.000000 3.595617 6.020890 3.596200 6.021264 1.362924 8.568309 0.000000 6.021118 3.595968 6.021036 3.595847 8.568310 1.362923 7.205676 0.000000 2.778345 4.128321 2.778324 4.128321 3.685362 6.495320 2.428782 5.162949 0.000000 4.128320 2.778329 4.128323 2.778340 6.495320 3.685362 5.162949 2.428782 2.880654 0.000000 1.807282 2.800006 4.087601 4.613279 4.559672 5.901227 3.332946 4.614322 1.417023 2.465475 0.000000 2.800000 1.807284 4.613266 4.087609 5.901156 4.559758 4.614184 3.333129 2.465467 1.417021 1.413080 0.000000 4.087611 4.613265 1.807284 2.800003 4.559828 5.901210 3.333247 4.614269 1.417020 2.465466 2.424322 2.806080 0.000000 4.613278 4.087604 2.800009 1.807282 5.901280 4.559743 4.614407 3.333064 2.465473 1.417022 2.806096 2.424322 1.413079 0.000000 3.069089 5.330761 3.068998 5.330722 2.308905 7.976180 1.312267 6.634404 1.494581 4.375111 2.536594 3.837743 2.536563 3.837728 0.000000 5.330732 3.069028 5.330751 3.069059 7.976180 2.308905 6.634404 1.312267 4.375111 1.494581 3.837737 2.536575 3.837735 2.536582 5.869438 0.000000 5.463977 8.179450 5.464609 8.179904 1.414903 10.755159 2.418920 9.398386 4.847175 7.514519 5.643244 6.929700 5.643539 6.929944 3.610587 8.956551 0.000000 8.179721 5.464349 8.179632 5.464235 10.755157 1.414904 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15.282369 1.415758 13.200414 0.000000 10.442891 7.858376 10.442702 7.858154 12.774440 4.250048 11.462233 5.107177 9.893110 7.468429 9.336302 8.155769 9.336211 8.155671 11.245894 6.379468 13.240464 2.835498 14.652211 2.452794 12.449358 2.460095 15.282365 1.414599 13.200415 1.415758 14.613428 0.000000 3.449953 5.835124 3.449093 5.834619 2.601629 8.643943 2.132148 7.338195 2.227406 4.967042 3.138607 4.418086 3.138201 4.417801 1.107472 6.433248 4.014264 9.717660 4.901736 11.033150 4.859527 9.661706 6.271727 12.155245 6.235526 10.932997 6.849488 12.120404 0.000000 5.834793 3.449403 5.834948 3.449643 8.643942 2.601631 7.338195 2.132148 4.967041 2.227406 4.417909 3.138352 4.417978 3.138456 6.433247 1.107472 9.717660 4.014267 11.033149 4.901741 9.661712 4.859526 12.155248 6.271731 10.933006 6.235525 12.120410 6.849491 6.842252 0.000000 4.751606 7.615484 4.751399 7.615371 1.030660 10.475236 2.086484 9.121494 4.034817 6.913853 4.920199 6.298491 4.920131 6.298440 2.544475 8.408376 2.107989 11.388378 2.602936 12.768243 3.386991 11.090248 4.008323 13.764110 4.548369 12.233788 4.809036 13.529022 2.373353 8.972417 0.000000 7.615378 4.751426 7.615480 4.751583 10.475238 1.030660 9.121496 2.086484 6.913855 4.034819 6.298448 4.920139 6.298488 4.920196 8.408378 2.544477 11.388381 2.107990 12.768245 2.602938 11.090257 3.386991 13.764116 4.008325 12.233800 4.548370 13.529032 4.809038 8.972420 2.373357 10.942520 0.000000 6.729338 9.728830 6.729358 9.728866 2.663044 12.591910 4.024017 11.229123 6.299109 9.144087 7.127101 8.505747 7.127131 8.505775 4.845782 10.630234 2.187775 13.392715 1.098193 14.798468 3.455117 12.937528 2.178509 15.697534 3.919250 13.968999 3.446591 15.321941 4.749747 11.265774 2.381043 13.136360 0.000000 9.728820 6.729307 9.728880 6.729394 12.591911 2.663045 11.229123 4.024017 9.144089 6.299112 8.505754 7.127105 8.505773 7.127132 10.630236 4.845785 13.392716 2.187774 14.798470 1.098192 12.937535 3.455116 15.697539 2.178509 13.969009 3.919250 15.321950 3.446591 11.265777 4.749754 13.136360 2.381045 15.251933 0.000000 5.156077 7.246207 5.157462 7.247236 2.699477 9.317859 2.524127 8.005059 4.417905 6.526012 5.037838 6.057808 5.038491 6.058356 3.776116 7.827321 2.171828 9.817817 3.442959 11.234621 1.092711 9.100432 3.925952 11.929558 2.190005 9.959727 3.457484 11.357461 4.653071 8.743579 3.721858 10.074229 4.348673 11.876975 0.000000 7.246859 5.156945 7.246569 5.156577 9.317850 2.699475 8.005049 2.524123 6.526003 4.417897 6.058146 5.038241 6.058000 5.038073 7.827312 3.776110 9.817811 2.171829 11.234615 3.442960 9.100432 1.092711 11.929558 3.925952 9.959732 2.190005 11.357465 3.457484 8.743570 4.653067 10.074218 3.721857 11.876968 4.348672 8.008919 0.000000 8.561787 11.474461 8.562223 11.474819 4.604263 14.151182 5.827408 12.801554 8.248788 10.953620 9.013921 10.330978 9.014128 10.331162 6.913168 12.394358 3.439306 14.771943 2.169559 16.191672 3.929194 14.113727 1.095832 16.937887 3.437943 14.978020 2.181466 16.378167 7.046176 13.153593 4.700915 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3.435973 11.341050 1.096022 12.756334 2.179521 11.084587 6.993012 12.192389 5.510347 13.785095 5.015266 9.638713 2.515357 14.622156 4.346946 10.810180 0.000000 8.851861 11.384293 8.852889 11.385136 5.345063 13.631024 6.180295 12.340328 8.516979 10.869609 9.175606 10.323034 9.176071 10.323451 7.461889 12.190601 3.930535 14.024225 3.445352 15.425844 3.451103 13.163365 2.183087 15.988741 2.185120 13.834608 1.095038 15.250366 7.944451 13.093810 5.886443 14.418856 4.351024 16.137396 4.363950 12.076814 2.518281 17.082649 2.516219 13.322501 0.000000 11.384816 8.852494 11.384598 8.852245 13.631012 5.345063 12.340316 6.180292 10.869601 8.516974 10.323287 9.175888 10.323184 9.175779 12.190591 7.461887 14.024215 3.930534 15.425835 3.445353 13.163358 3.451102 15.988736 2.183088 13.834606 2.185120 15.250363 1.095037 13.093802 7.944453 14.418844 5.886445 16.137386 4.351024 12.076807 4.363950 17.082644 2.518282 13.322501 2.516218 15.833008 0.000000 C20H14Cl4N4 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 0 0 0 0 438.0527999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,17,18,9,10,11,13,12,14,1,3,2,4,7,8,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,26.2/rA:42ClClClClNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s1s9;s2s10s11;s3s9;s4s10s13;s7s9;s8s10;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s15;s16;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2041137 0.0521926 0.0512155 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= 22578 NPrTT= 112254 LenC2= 15593 LenP2D= 45149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.33D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 288 288 288 290 290 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2827.67137183794 -2827.74362050213 -0.072248664195 -2827.88275302318 -0.139132521042 -2827.44058785756 0.442165165618 -2827.98210871214 -0.541520854579 -2828.02276802259 -0.040659310451 -2828.02486306498 -0.002095042397 -2828.02500068483 -0.000137619842 -2828.02501061023 -0.000009925406 -2828.02501213504 -0.000001524811 -2828.02521369671 -0.000201561665 -2828.02521960562 -0.000005908918 -2828.02521834752 0.000001258103 -2828.02521974119 -0.000001393670 -2828.02521975857 -0.000000017381 -2828.02521975886 -0.000000000287 -2828.02521975899 -0.000000000126 -2828.02521975902 -0.000000000035 -2828.02521976 18 2.817978516282e+03 -1.246077780947e+04 3.919165481623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370066 IEndB= 370066 NGot= 402653184 MDV= 402415699 LenX= 402415699 LenY= 402299658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 9.91D+02 1.33D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 1.66D+02 2.58D+00. 126 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 8.59D-01 1.70D-01. 126 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 1.81D-03 4.92D-03. 112 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 1.70D-06 2.48D-04. 31 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 1.47D-10 2.53D-06. 3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 2.30D-14 2.50D-08. 1 vectors produced by pass 7 Test12= 2.59D-14 1.00D-09 XBig12= 9.70D-17 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 651 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 486.439 0.000 280.935 -0.006 -0.012 217.807 776.767 0.000 558.243 -0.017 -0.025 412.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6148.700S Sun Mar 4 04:35:53 2018 -100.72471 -100.72471 -100.72471 -100.72470 -14.06717 -14.06717 -14.05561 -14.05561 -9.99924 -9.99921 -9.99893 -9.99891 -9.96701 -9.96699 -9.95508 -9.95508 -9.95138 -9.95136 -9.91007 -9.91007 -9.90897 -9.90897 -9.90613 -9.90613 -9.90084 -9.90084 -9.90075 -9.90075 -9.20358 -9.20357 -9.20355 -9.20353 -7.02982 -7.02982 -7.02981 -7.02981 -7.01560 -7.01559 -7.01559 -7.01559 -7.01471 -7.01470 -7.01469 -7.01469 -0.95476 -0.95472 -0.86784 -0.82936 -0.81874 -0.80596 -0.79531 -0.78986 -0.76535 -0.75799 -0.75385 -0.71319 -0.67879 -0.67736 -0.67248 -0.67096 -0.65971 -0.62914 -0.59451 -0.57372 -0.56027 -0.55926 -0.55132 -0.53562 -0.53133 -0.49739 -0.49613 -0.49003 -0.48954 -0.48866 -0.46279 -0.44252 -0.43667 -0.42750 -0.41411 -0.41336 -0.40001 -0.39572 -0.39323 -0.39269 -0.39152 -0.38731 -0.38688 -0.37563 -0.37475 -0.37263 -0.37139 -0.34989 -0.32301 -0.32261 -0.31968 -0.31862 -0.31842 -0.30489 -0.30446 -0.30435 -0.30258 -0.29421 -0.27982 -0.27854 -0.27848 -0.25643 -0.25218 -0.24916 -0.24485 -0.24337 -0.23056 -0.22656 -0.22655 -0.18365 -0.18318 -0.08207 -0.07481 -0.07337 -0.06611 -0.06493 -0.03887 -0.03757 -0.03701 -0.01837 -0.01477 -0.01420 0.03146 0.03985 0.04483 0.05084 0.09675 0.09794 0.10315 0.10477 0.10480 0.10569 0.13019 0.13034 0.13396 0.13399 0.14603 0.14717 0.15474 0.15539 0.16244 0.16818 0.18459 0.18659 0.20278 0.20525 0.20739 0.20998 0.21068 0.22137 0.22222 0.23052 0.23407 0.24057 0.25494 0.25705 0.27224 0.27302 0.27567 0.27850 0.28016 0.28436 0.28740 0.28834 0.30835 0.31343 0.32163 0.32511 0.32793 0.33019 0.33159 0.33267 0.33589 0.33776 0.34135 0.34141 0.34261 0.35390 0.35622 0.36209 0.36410 0.36691 0.37294 0.37979 0.38046 0.38212 0.38616 0.38844 0.39664 0.39741 0.39796 0.40350 0.40366 0.40523 0.40809 0.41318 0.41987 0.43326 0.43616 0.44142 0.44250 0.46418 0.47283 0.47294 0.47621 0.47989 0.48192 0.48456 0.48684 0.48751 0.49424 0.51270 0.52558 0.56590 0.56887 0.57015 0.57522 0.57546 0.57565 0.58516 0.59436 0.59559 0.62105 0.62124 0.62275 0.63124 0.63280 0.63818 0.64105 0.65243 0.65263 0.65704 0.67096 0.68281 0.68321 0.68598 0.71505 0.71707 0.73592 0.73857 0.74077 0.75545 0.76735 0.78143 0.78886 0.79921 0.80384 0.81572 0.82700 0.85592 0.89485 0.90409 0.90744 0.90875 0.91266 0.91827 0.92045 0.92127 0.95786 0.95883 0.97840 0.98524 0.99657 0.99691 1.01262 1.01767 1.03192 1.04377 1.05719 1.07620 1.08821 1.11364 1.12083 1.12892 1.13140 1.14627 1.15800 1.17617 1.18133 1.20121 1.23032 1.26199 1.26201 1.28650 1.29520 1.31393 1.39978 1.43573 1.47563 1.48375 1.48645 1.49506 5.84817 5.85729 5.85869 5.86890 5.87435 5.87977 5.88676 5.89604 5.90379 5.90950 5.95811 5.97136 8.72144 8.80013 8.91308 8.91823 22.25207 22.27391 22.27850 22.52239 22.53275 22.53606 22.53677 22.55704 22.55719 22.55720 22.59378 22.63229 22.63233 22.64573 22.65335 22.67068 22.67106 22.76742 22.76761 22.78474 31.42741 31.43361 31.51848 31.52274 217.61911 217.70510 217.82417 217.83949 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 39 40 41 42 Cl Cl Cl Cl N N N 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 0.031739 0.031731 0.031727 0.031735 -0.432080 -0.432081 0.094396 0.094396 0.649848 0.649848 -0.347617 -0.347624 -0.347634 -0.347627 -0.400272 -0.400272 0.478298 0.478298 -0.416866 -0.416866 -0.367925 -0.367925 -0.191093 -0.191094 -0.191632 -0.191632 -0.263935 -0.263935 0.232646 0.232646 0.271980 0.271980 0.216459 0.216459 0.274341 0.274341 0.223924 0.223924 0.225427 0.225427 0.228268 0.228269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl N N N N C C C C C C C C C C C C C C C C C C C C 0.031739 0.031731 0.031727 0.031735 -0.160100 -0.160101 0.094396 0.094396 0.649848 0.649848 -0.347617 -0.347624 -0.347634 -0.347627 -0.167626 -0.167626 0.478298 0.478298 -0.200407 -0.200406 -0.093584 -0.093583 0.032831 0.032831 0.033795 0.033795 -0.035666 -0.035666 0.00000 -2.46955655e-06 -1.18155293e+00 4.33546614e-04 4.86438801e+02 9.19644744e-05 2.80935384e+02 -6.07720788e-03 -1.20705884e-02 2.17807146e+02 -47.2041 -42.3372 -0.0021 -0.0006 -0.0005 3.9395 4.5290 5.2835 14.0274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.1969 -42.3332 14.0274 27.4706 35.2830 39.3147 65.4384 71.3202 73.1537 73.8812 87.6248 126.0370 128.9622 138.4732 162.0177 182.8408 202.2527 206.2736 213.3593 232.9135 234.8374 290.6614 301.5801 303.1542 327.3200 328.2689 329.9970 357.5551 378.8401 407.6754 407.6865 434.6911 451.9720 507.4839 507.6697 535.8705 570.3791 592.7195 596.1734 603.1753 613.7483 614.7177 618.9246 625.6121 639.4603 643.0201 695.7934 695.9441 733.6699 760.7860 760.9351 781.1545 812.4414 821.4974 833.0751 833.1616 846.9529 848.7786 851.5932 903.1442 903.2554 912.0533 967.2975 967.3111 982.3816 982.4208 990.3946 990.4198 999.3601 1019.9885 1020.0004 1074.1115 1077.4415 1102.3025 1125.3371 1137.0620 1170.1964 1170.2182 1179.0689 1179.0893 1257.7972 1271.5165 1276.5443 1291.2740 1297.1330 1302.4460 1323.1008 1327.4282 1334.0578 1383.9462 1389.9816 1410.0056 1440.9705 1443.3383 1483.9758 1484.4304 1503.0234 1522.1585 1525.4123 1567.6592 1580.1755 1581.5511 1604.4915 1604.5655 1616.9453 1617.9263 2985.5448 2985.8954 3108.7651 3108.7774 3130.9710 3130.9839 3142.5459 3142.5646 3164.3231 3164.3602 3183.0798 3183.0883 3389.8689 3389.8794 5.5286 4.0387 7.0159 4.5009 5.2718 9.1760 33.5778 9.0392 5.8093 5.3701 10.6742 2.5374 2.7465 7.1858 11.1061 10.4497 18.3388 32.3717 8.4698 4.9497 4.6734 10.8141 6.3512 16.7860 28.4818 7.3314 11.2312 5.8755 6.3179 2.9091 2.9096 9.3787 6.8548 2.8595 2.8586 6.3082 8.7007 1.3603 1.2294 6.8775 6.4896 6.4972 6.6157 5.9752 10.5737 5.7616 1.9363 1.9415 9.6159 1.7054 1.7009 7.5555 12.7315 6.3151 1.2632 1.2634 1.7487 5.0938 1.8078 1.4408 1.4404 5.2947 1.3542 1.3541 6.0739 6.0900 1.3100 1.3099 5.9618 2.1571 2.1574 2.0620 1.7640 3.6820 3.9611 4.7708 1.0549 1.0553 1.1093 1.1075 4.3195 2.3673 1.9800 1.2963 1.4844 11.9304 11.9964 1.3614 1.4455 5.9764 7.1353 6.2594 2.2846 2.4857 2.2547 2.2403 11.9700 2.0534 2.0579 10.4219 8.3765 8.3464 5.0013 5.0073 6.1553 6.1267 1.0852 1.0854 1.0883 1.0883 1.0865 1.0865 1.0930 1.0930 1.0986 1.0986 1.0957 1.0957 1.0745 1.0745 0.0073 0.0043 0.0008 0.0020 0.0039 0.0084 0.0847 0.0271 0.0183 0.0173 0.0483 0.0237 0.0269 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