Gaussian 09 GINC-KIMIK2132 CBGUSER 000057323 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 0 1 AuxInfo=1/0/N:19,17,18,14,15,16,11,12,5,8,10,13,4,6,7,3,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5;s2s6;s1s4;s6;s7;s9;s11s12;s13;s13;s15;s16;s17s18;s5;s5;s8;s8;s10;s1;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17430.inp" -scrdir="/scratch/" chk=000057323.chk nprocshared=8 mem=31GB #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 000057323 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 7 10 25 8 9 4 6 7 5 10 8 20 21 9 11 12 22 23 13 24 14 26 14 27 15 16 28 17 29 18 30 19 31 19 32 33 1.3761 1.3688 1.0106 1.4573 1.2888 1.4261 1.4102 1.3953 1.4869 1.3782 1.5287 1.0963 1.0967 1.4948 1.4065 1.3975 1.0963 1.0973 1.4901 1.0812 1.3953 1.0856 1.3963 1.0846 1.3882 1.3883 1.0871 1.3948 1.0865 1.3949 1.0866 1.3947 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 8 4 4 6 3 3 5 4 4 4 8 8 20 3 3 9 1 1 3 2 2 2 5 5 22 2 2 6 1 1 4 6 6 14 7 7 14 9 9 15 11 11 12 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 2 3 3 3 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 10 25 25 9 6 7 7 5 10 10 8 20 21 20 21 21 9 11 11 3 12 12 5 22 23 22 23 23 6 13 13 4 24 24 14 26 26 14 27 27 15 16 16 12 28 28 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 110.1998 124.8483 124.9265 124.4892 133.4327 107.1725 119.3786 124.5026 107.402 128.0222 110.621 109.824 109.1078 110.8985 108.7807 107.5329 120.4511 118.2945 121.2076 107.1083 130.194 122.6977 111.6488 107.0242 110.9245 108.2362 112.4679 106.1999 126.77 115.3275 117.8763 108.0301 120.4793 131.4642 120.993 121.5277 117.4754 117.3768 121.566 121.053 119.5156 119.5241 120.9603 121.1957 119.4631 119.3377 119.5231 120.9486 119.5283 119.5125 121.016 119.4712 120.0008 120.001 119.9982 120.0005 119.9967 120.0027 120.0028 120.0038 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 25 25 7 7 25 25 9 9 9 8 8 6 6 7 7 4 4 7 7 4 4 6 6 3 3 3 10 10 10 3 3 5 5 4 4 4 20 20 20 21 21 21 3 3 11 11 3 3 9 9 1 1 3 3 2 2 6 6 6 6 26 26 7 7 27 27 9 9 16 16 9 9 15 15 13 13 29 29 13 13 30 30 15 15 31 31 16 16 32 32 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 10 10 10 10 8 8 8 9 9 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 12 3 12 4 24 4 24 5 22 23 6 13 5 10 5 10 9 11 9 11 1 12 1 12 8 20 21 8 20 21 1 24 1 24 2 22 23 2 22 23 2 22 23 2 13 2 13 14 26 14 26 14 27 14 27 15 16 15 16 12 28 12 28 11 28 11 28 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 -2.1423 177.8226 179.617 -0.4182 0.4073 -177.929 178.6463 0.3101 -68.017 173.7117 58.2792 2.7975 -179.1169 -4.1243 178.774 174.3493 -2.7524 -7.0488 175.4093 174.6248 -2.9172 2.9697 -176.9983 -178.3022 1.7297 -33.6074 89.1302 -153.2378 142.8812 -94.3812 23.2508 1.4595 179.546 -175.5085 2.578 78.8827 -163.5733 -46.5643 -43.2272 74.3168 -168.6741 -161.2903 -43.7463 73.2627 30.8078 -147.2347 -151.7228 30.2347 2.037 -178.7037 -175.4855 3.7739 -179.5174 -0.256 0.4427 179.7041 -88.2715 91.7151 89.9938 -90.0196 0.1364 179.4535 -179.152 0.165 -1.3789 179.3033 179.3557 0.0378 179.989 -0.0237 0.0026 179.99 -179.9839 -0.1932 0.0025 179.7932 -0.0076 179.9934 -179.9951 0.0059 -0.0026 179.9584 -179.7966 0.1644 0.0074 -179.9871 -179.9936 0.0119 -0.0023 179.9922 -179.9633 0.0312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9270 LenP2D= 30850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.64D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00596 0.00796 0.00925 0.01572 0.01632 0.01811 0.01969 0.02006 0.02048 0.02082 0.02095 0.02129 0.02140 0.02145 0.02154 0.02156 0.02158 0.02159 0.02169 0.02175 0.02215 0.02236 0.02281 0.02380 0.02771 0.03380 0.04272 0.05311 0.05746 0.06553 0.08987 0.09063 0.11510 0.12745 0.15540 0.15930 0.15980 0.15988 0.15999 0.16001 0.16005 0.16007 0.16020 0.16060 0.17258 0.20200 0.21981 0.22023 0.22101 0.23037 0.23607 0.24221 0.24613 0.24903 0.25039 0.25741 0.27179 0.28214 0.33047 0.33550 0.33907 0.34046 0.34092 0.34262 0.34700 0.35028 0.35165 0.35209 0.35270 0.35274 0.35333 0.35356 0.35466 0.35646 0.35981 0.38152 0.39463 0.41906 0.42456 0.43121 0.44273 0.45237 0.45401 0.45865 0.46162 0.46314 0.46554 0.46908 0.47455 0.47850 0.50151 0.50899 0.66944 RFO step: Lambda=-2.11648079D-07. 1 2 0.00113125 0.00000081 0.00000118 0.00000107 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 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 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 2.64351 2.65406 1.92218 2.79454 2.49253 2.73906 2.70574 2.72247 2.84512 2.63518 2.94837 2.09409 2.09120 2.83986 2.68342 2.66449 2.08721 2.10101 2.85023 2.05741 2.68582 2.06754 2.66586 2.07050 2.68550 2.68414 2.07002 2.67007 2.06959 2.66473 2.06811 2.67143 2.07118 2.67563 2.07121 2.07126 1.90454 2.18864 2.18967 2.14937 2.31698 1.87504 2.09114 2.16796 1.86368 2.24695 1.92105 1.95435 1.92987 1.87831 1.91409 1.86454 2.13184 2.04061 2.11073 1.86912 2.27422 2.13963 1.97762 1.86020 1.94475 1.90413 1.89081 1.88382 2.21857 2.00178 2.06281 1.91219 2.11270 2.25815 2.13290 2.07707 2.07321 2.04208 2.12833 2.11275 2.12910 2.08202 2.07065 2.11867 2.07939 2.08509 2.10511 2.08954 2.08832 2.10775 2.06034 2.11500 2.09894 2.08904 2.09520 2.09797 2.09120 2.09401 2.08580 2.09856 2.09881 -0.01996 3.09935 -3.13518 -0.01586 0.01671 -3.10784 3.13190 0.00735 -1.14845 3.04031 0.98928 0.01356 -3.13702 -0.10869 3.12798 3.04061 -0.00590 -0.04470 3.09780 3.08841 -0.05228 0.01586 -3.10557 -3.11920 0.04255 -0.59445 1.49410 -2.71197 2.43034 -1.76429 0.31283 -0.00636 3.11635 -3.04713 0.07558 1.39773 -2.81626 -0.76966 -0.73644 1.33276 -2.90383 -2.75854 -0.68934 1.35725 0.50315 -2.62917 -2.63938 0.51148 0.02309 -3.11401 -3.11761 0.02847 -3.11642 0.01616 -0.00010 3.13248 -2.48925 0.59464 0.64421 -2.55509 0.01925 -3.13114 -3.12682 0.00597 -0.03048 3.11995 3.12004 -0.01272 3.08912 -0.02999 0.00487 -3.11424 -3.10150 0.02546 -0.01567 3.11129 0.00882 -3.12799 3.12796 -0.00886 0.01280 -3.13126 -3.11370 0.02543 -0.01183 3.13381 3.12497 -0.01257 0.00110 3.13864 -3.13802 -0.00048 -0.00009 -0.00009 0.00001 0.00007 0.00016 0.00000 0.00003 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00009 0.00001 -0.00001 0.00000 -0.00006 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 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-0.00007 0.00000 0.00008 0.00041 -0.00058 -0.00025 0.00030 0.00001 0.00097 0.00068 -0.00263 -0.00258 -0.00304 0.00159 0.00124 -0.00093 -0.00009 -0.00025 0.00060 -0.00086 0.00081 -0.00162 0.00005 -0.00042 -0.00071 0.00016 -0.00013 0.00139 0.00118 0.00153 0.00035 0.00014 0.00049 -0.00056 -0.00023 0.00033 0.00065 0.00045 0.00026 0.00085 0.00058 0.00040 0.00099 0.00020 0.00002 0.00061 0.00052 0.00088 -0.00122 -0.00086 0.00013 -0.00020 0.00178 0.00144 -0.00034 -0.00054 0.00003 -0.00016 -0.00046 0.00016 -0.00078 -0.00016 -0.00024 -0.00035 0.00010 -0.00002 0.00015 0.00026 0.00034 0.00046 0.00042 0.00012 -0.00019 -0.00049 -0.00040 -0.00020 0.00019 0.00040 0.00004 0.00010 0.00034 0.00040 -0.00005 0.00013 -0.00026 -0.00008 0.00011 0.00011 0.00005 0.00005 -0.00011 -0.00011 -0.00028 -0.00028 2.64324 2.65382 1.92218 2.79483 2.49281 2.73921 2.70587 2.72250 2.84525 2.63523 2.94853 2.09400 2.09107 2.83956 2.68344 2.66444 2.08715 2.10077 2.85026 2.05737 2.68572 2.06747 2.66578 2.07047 2.68543 2.68412 2.07000 2.66999 2.06958 2.66477 2.06803 2.67141 2.07115 2.67555 2.07117 2.07125 1.90450 2.18867 2.18970 2.14892 2.31708 1.87499 2.09108 2.16809 1.86347 2.24695 1.92065 1.95444 1.92982 1.87831 1.91422 1.86481 2.13162 2.04058 2.11098 1.86922 2.27410 2.13966 1.97700 1.86023 1.94475 1.90438 1.89085 1.88418 2.21833 2.00181 2.06301 1.91238 2.11253 2.25813 2.13293 2.07719 2.07306 2.04209 2.12835 2.11271 2.12909 2.08202 2.07070 2.11870 2.07948 2.08497 2.10513 2.08951 2.08834 2.10770 2.06048 2.11491 2.09889 2.08912 2.09516 2.09794 2.09126 2.09398 2.08587 2.09849 2.09881 -0.01988 3.09976 -3.13576 -0.01611 0.01702 -3.10783 3.13287 0.00802 -1.15107 3.03773 0.98624 0.01515 -3.13578 -0.10963 3.12789 3.04037 -0.00531 -0.04556 3.09860 3.08680 -0.05223 0.01545 -3.10628 -3.11904 0.04242 -0.59306 1.49528 -2.71043 2.43069 -1.76415 0.31332 -0.00691 3.11612 -3.04680 0.07623 1.39817 -2.81600 -0.76881 -0.73586 1.33315 -2.90285 -2.75834 -0.68933 1.35786 0.50367 -2.62829 -2.64059 0.51063 0.02322 -3.11421 -3.11583 0.02992 -3.11676 0.01562 -0.00007 3.13232 -2.48971 0.59479 0.64343 -2.55525 0.01902 -3.13149 -3.12672 0.00595 -0.03033 3.12021 3.12038 -0.01227 3.08954 -0.02987 0.00468 -3.11473 -3.10190 0.02527 -0.01548 3.11169 0.00887 -3.12789 3.12830 -0.00846 0.01275 -3.13113 -3.11396 0.02535 -0.01172 3.13392 3.12502 -0.01252 0.00100 3.13854 -3.13830 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000023 0.004397 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.340175e-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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 7 10 25 8 9 4 6 7 5 10 8 20 21 9 11 12 22 23 13 24 14 26 14 27 15 16 28 17 29 18 30 19 31 19 32 33 1.3989 1.4045 1.0172 1.4788 1.319 1.4494 1.4318 1.4407 1.5056 1.3945 1.5602 1.1081 1.1066 1.5028 1.42 1.41 1.1045 1.1118 1.5083 1.0887 1.4213 1.0941 1.4107 1.0957 1.4211 1.4204 1.0954 1.4129 1.0952 1.4101 1.0944 1.4137 1.096 1.4159 1.096 1.0961 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 7 10 8 4 4 6 3 3 5 4 4 4 8 8 20 3 3 9 1 1 3 2 2 2 5 5 22 2 2 6 1 1 4 6 6 14 7 7 14 9 9 15 11 11 12 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 2 3 3 3 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 10 25 25 9 6 7 7 5 10 10 8 20 21 20 21 21 9 11 11 3 12 12 5 22 23 22 23 23 6 13 13 4 24 24 14 26 26 14 27 27 15 16 16 12 28 28 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 109.122 125.4001 125.459 123.15 132.7532 107.4318 119.8136 124.2151 106.7811 128.7407 110.0681 111.9762 110.5737 107.6195 109.6695 106.8304 122.1453 116.9186 120.9361 107.0926 130.3034 122.5917 113.3091 106.5814 111.4258 109.0987 108.3357 107.9347 127.1146 114.6933 118.1902 109.5603 121.0487 129.3823 122.206 119.0074 118.7862 117.0023 121.9443 121.0514 121.9887 119.2912 118.6397 121.391 119.1401 119.467 120.6141 119.7216 119.6519 120.7654 118.0489 121.1803 120.2601 119.6929 120.0464 120.2049 119.8172 119.9777 119.5077 120.2388 120.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 25 25 7 7 25 25 9 9 9 8 8 6 6 7 7 4 4 7 7 4 4 6 6 3 3 3 10 10 10 3 3 5 5 4 4 4 20 20 20 21 21 21 3 3 11 11 3 3 9 9 1 1 3 3 2 2 6 6 6 6 26 26 7 7 27 27 9 9 16 16 9 9 15 15 13 13 29 29 13 13 30 30 15 15 31 31 16 16 32 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 10 10 10 10 8 8 8 9 9 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 12 3 12 4 24 4 24 5 22 23 6 13 5 10 5 10 9 11 9 11 1 12 1 12 8 20 21 8 20 21 1 24 1 24 2 22 23 2 22 23 2 22 23 2 13 2 13 14 26 14 26 14 27 14 27 15 16 15 16 12 28 12 28 11 28 11 28 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 -1.1439 177.5799 -179.6324 -0.9086 0.9575 -178.0664 179.4449 0.421 -65.8012 174.1972 56.6815 0.777 -179.7381 -6.2277 179.2199 174.2142 -0.3383 -2.561 177.4906 176.9531 -2.9952 0.9088 -177.936 -178.7172 2.438 -34.0596 85.6056 -155.3842 139.2484 -101.0864 17.9239 -0.3643 178.5538 -174.5877 4.3304 80.0839 -161.3596 -44.0982 -42.1951 76.3613 -166.3772 -158.0529 -39.4965 77.765 28.8285 -150.6405 -151.2252 29.3058 1.3231 -178.4195 -178.6259 1.6315 -178.5578 0.9258 -0.0057 179.478 -142.6235 34.0702 36.9104 -146.3959 1.1031 -179.4011 -179.1537 0.3421 -1.7461 178.7597 178.7653 -0.7288 176.9938 -1.7185 0.2793 -178.433 -177.7026 1.4589 -0.8976 178.2639 0.5055 -179.2209 179.2186 -0.5078 0.7332 -179.4079 -178.4018 1.4571 -0.6778 179.5543 179.0477 -0.7203 0.0632 179.8311 -179.7955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:19,17,18,14,15,16,11,12,5,8,10,13,4,6,7,3,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5;s2s6;s1s4;s6;s7;s9;s11s12;s13;s13;s15;s16;s17s18;s5;s5;s8;s8;s10;s1;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.104876 0.000000 2.229435 3.045334 0.000000 2.222793 3.122866 1.426112 0.000000 3.673147 2.470679 2.578160 1.486894 0.000000 3.560997 2.490373 1.410186 2.605316 3.245112 0.000000 1.376131 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15907 0.83115 0.82927 0.69458 1.01093 0.99674 1.14517 0.16889 0.10742 0.42956 1.15970 0.83033 0.88068 0.72710 1.06556 1.03246 0.83786 0.12631 0.04796 0.23016 1.17419 0.81369 0.74759 0.45046 0.92688 0.91860 0.83065 -0.00764 -0.00623 0.20369 1.17424 0.81382 0.74812 0.34795 0.89528 0.91111 0.83809 -0.13001 -0.14700 0.19392 1.17419 0.81417 0.72409 0.64867 0.91104 0.89574 0.90224 0.18556 0.14992 0.14770 1.17431 0.81374 0.75067 0.44421 0.90480 0.91971 0.79844 -0.15624 -0.12748 0.17858 1.17424 0.81385 0.76090 0.27471 0.83530 0.96391 0.83713 0.00801 -0.07487 0.17866 1.17426 0.81419 0.73534 0.64444 0.82271 0.94166 0.90239 0.11861 0.23438 0.13398 1.17438 0.81371 0.76344 0.48845 0.91962 0.89387 0.76565 0.05206 0.14651 0.22794 1.17428 0.81411 0.75115 0.51583 0.96128 0.81772 0.85108 0.17811 0.12623 0.24833 1.17432 0.81393 0.75076 0.55974 0.93975 0.91547 0.78310 0.17118 0.05679 0.24804 1.17430 0.81410 0.74726 0.52858 0.92656 0.91916 0.80096 0.15036 0.09042 0.23526 1.17430 0.81378 0.75776 0.40277 0.90599 0.79353 0.92991 -0.14448 0.14480 -0.21722 1.17435 0.81410 0.75227 0.51623 0.90575 0.94158 0.78467 -0.02063 0.13307 0.22649 1.17434 0.81395 0.75281 0.53228 0.92146 0.78628 0.92932 0.11582 0.23403 0.14484 1.17434 0.81398 0.75194 0.53228 0.91412 0.78788 0.93900 0.04859 0.23145 0.22570 1.17438 0.81410 0.75556 0.50880 0.91168 0.77507 0.93853 0.00885 0.21330 0.13759 1.17438 0.81410 0.75491 0.50908 0.91766 0.77794 0.93004 0.07313 0.23627 0.05520 1.17438 0.81413 0.75485 0.51641 0.92751 0.78244 0.91692 0.15241 0.22560 -0.01643 0.51414 0.24658 0.51727 0.27133 0.52158 0.24990 0.51493 0.26860 0.51791 0.21263 0.49819 0.19578 0.51962 0.22315 0.51994 0.24489 0.51995 0.25236 0.51980 0.23437 0.52024 0.22552 0.52119 0.24924 0.52133 0.24828 0.52093 0.24821 4.1132 -1.7969 0.7493 4.5507 -85.1000 -107.3385 -107.1112 3.7263 3.5857 2.2590 14.7499 -7.4886 -7.2613 3.7263 3.5857 2.2590 81.5664 -21.0571 3.7736 40.4346 -36.4504 29.6586 -18.3935 4.2635 -2.6097 -11.1450 -3851.3006 -1475.5670 -496.8996 -19.2200 111.5929 -26.0931 7.6851 -21.1869 -1.6374 -1005.4636 -817.6571 -360.3468 0.8607 10.7035 3.3231 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 0 232.19529999999992 AuxInfo=1/0/N:19,17,18,14,15,16,11,12,5,8,10,13,4,6,7,3,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5;s2s6;s1s4;s6;s7;s9;s11s12;s13;s13;s15;s16;s17s18;s5;s5;s8;s8;s10;s1;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232989 0.000000 2.284092 3.115849 0.000000 2.286594 3.204528 1.449446 0.000000 3.755451 2.539106 2.611857 1.505572 0.000000 3.636622 2.527890 1.431814 2.639817 3.276096 0.000000 1.398883 4.540899 1.440668 2.329704 3.779453 2.485306 0.000000 4.653964 1.478809 2.971599 2.512584 1.560212 3.034755 4.305419 0.000000 4.846682 1.318987 2.568694 3.222492 3.148550 1.502790 3.879021 2.461673 0.000000 1.404470 4.592976 2.283106 1.394477 2.615151 3.697299 2.283988 3.772896 4.543211 0.000000 4.168800 3.742795 2.430525 3.844951 4.669204 1.420006 2.791778 4.364784 2.543396 4.642634 0.000000 2.548838 5.334636 2.500383 3.680616 5.060631 2.912989 1.409985 5.351234 4.415153 3.666980 2.469589 0.000000 6.109999 2.382605 3.861275 4.632743 4.514618 2.583559 5.018661 3.795955 1.508276 5.920580 3.016890 5.273129 0.000000 3.759389 4.979818 2.826828 4.246035 5.393791 2.487514 2.405071 5.342203 3.861346 4.634942 1.421277 1.410715 4.410920 0.000000 6.355147 3.618370 4.297351 5.219139 5.350867 3.079147 5.205417 4.944930 2.562301 6.361572 3.110237 5.240733 1.421103 4.303234 0.000000 7.351780 2.845521 5.070328 5.702894 5.308178 3.808993 6.290079 4.290481 2.527581 7.053144 4.202267 6.548139 1.420387 5.615418 2.443764 0.000000 7.731343 4.773915 5.706975 6.615969 6.663052 4.467021 6.563306 6.184676 3.855333 7.758418 4.320103 6.474456 2.461917 5.427863 1.412942 2.821612 0.000000 8.567121 4.218837 6.307289 7.003514 6.630208 4.994819 7.449569 5.675061 3.830912 8.334135 5.156403 7.566731 2.460691 6.511181 2.823120 1.410116 2.444354 0.000000 8.739110 5.021954 6.580435 7.401258 7.223260 5.267059 7.572811 6.498078 4.356222 8.648753 5.210557 7.540518 2.849045 6.436270 2.451110 2.449910 1.413659 1.415881 0.000000 4.347522 2.643657 3.128210 2.177942 1.108147 3.602825 4.328530 2.170008 3.237278 3.235633 4.999979 5.564484 4.363054 5.816249 5.065103 5.149844 6.288010 6.359977 6.859652 0.000000 4.109049 3.448939 3.479817 2.159239 1.106616 4.300305 4.443426 2.195713 4.204247 2.787282 5.660728 5.793414 5.573954 6.278724 6.449742 6.269862 7.747597 7.600092 8.260784 1.778401 0.000000 5.609057 2.083037 4.063557 3.439649 2.186750 4.099452 5.374068 1.104503 3.315523 4.595322 5.404729 6.443744 4.451301 6.424370 5.686118 4.653008 6.814433 5.980641 6.947232 2.603678 2.399893 0.000000 4.396566 2.150393 2.868446 2.618847 2.182146 2.997510 4.013881 1.111805 2.797750 3.697848 4.150383 4.965851 4.198811 4.986274 5.358051 4.703411 6.632074 6.113048 6.957372 3.072069 2.634975 1.792292 0.000000 2.176051 5.346932 3.352241 2.248668 3.046619 4.746460 3.310307 4.350120 5.470905 1.088737 5.729845 4.648804 6.862499 5.694076 7.334231 7.941320 8.718635 9.235108 9.586272 3.608353 2.825238 4.990669 4.321353 0.000000 1.017172 6.247523 3.268435 3.263263 4.692215 4.567214 2.154076 5.630588 5.836192 2.159788 4.926490 2.910609 7.063697 4.273656 7.228094 8.325934 8.578031 9.518899 9.636501 5.272890 4.925131 6.555537 5.318817 2.558219 0.000000 5.262122 3.989071 3.426561 4.780292 5.407830 2.172607 3.885511 4.874412 2.743477 5.684676 1.094093 3.446299 2.686895 2.171330 2.686997 3.681031 3.671048 4.443144 4.444085 5.655683 6.433907 5.823639 4.703351 6.766860 6.015371 0.000000 2.897829 6.416669 3.499116 4.522746 5.970789 4.008586 2.196198 6.355488 5.510547 4.220029 3.465221 1.095660 6.333257 2.187490 6.208874 7.609778 7.380332 8.586965 8.491449 6.492360 6.610792 7.435353 5.917867 5.072476 2.872019 4.350557 0.000000 4.692400 5.894907 3.921789 5.339652 6.478133 3.465584 3.404443 6.349016 4.719351 5.672959 2.176277 2.170341 5.031768 1.095408 4.764263 6.147375 5.690230 6.882502 6.687258 6.885019 7.366088 7.412950 5.952465 6.712912 5.068809 2.481542 2.514794 0.000000 5.652373 3.946756 3.814324 4.806392 5.194118 2.799142 4.522951 5.076063 2.782704 5.792881 2.738495 4.507681 2.182248 3.697343 1.095182 3.438660 2.174153 3.918172 3.440133 4.916100 6.294446 5.942038 5.451112 6.774439 6.460859 2.598985 5.415880 4.191499 0.000000 7.469208 2.555270 5.206839 5.669340 5.085005 4.067629 6.500231 3.844697 2.695837 7.043803 4.635523 6.882526 2.162661 6.044858 3.426488 1.094397 3.915597 2.187257 3.448979 5.041569 5.932671 4.011867 4.212654 7.867202 8.461654 4.226558 7.959291 6.644486 4.331122 0.000000 8.137276 5.721759 6.283098 7.234836 7.408147 5.132353 6.978015 7.083746 4.734772 8.272808 4.833485 6.770145 3.451236 5.742400 2.175291 3.917548 1.096023 3.439611 2.179741 6.982781 8.499096 7.763587 7.531512 9.230670 8.913650 4.216697 7.578188 5.884262 2.497691 5.011381 0.000000 9.511290 4.888147 7.233256 7.859772 7.360087 5.934808 8.413167 6.282824 4.700847 9.217714 6.117667 8.548814 3.450558 7.478783 3.919152 2.174103 3.438854 1.096040 2.181018 7.103746 8.263755 6.430920 6.706725 10.087884 10.476387 5.373774 9.573653 7.823982 5.014206 2.521867 4.347603 0.000000 9.783417 6.088268 7.651708 8.480925 8.291097 6.337751 8.604630 7.566741 5.452201 9.717137 6.197302 8.505837 3.945108 7.361172 3.444884 3.443591 2.181841 2.183995 1.096066 7.885106 9.320884 7.971295 8.035402 10.652100 10.663705 5.374115 9.419294 7.515781 4.345222 4.358367 2.514452 2.515752 0.000000 0.7515150 0.2652924 0.2114141 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9219 LenP2D= 30575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.03D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -764.387013465328 -764.467147261820 -0.080133796491 -764.600512050358 -0.133364788538 -764.169938208201 0.430573842157 -764.607328589385 -0.437390381184 -764.656971749629 -0.049643160243 -764.657681475077 -0.000709725449 -764.657755455511 -0.000073980434 -764.657772135684 -0.000016680173 -764.657775209458 -0.000003073774 -764.657736274942 0.000038934516 -764.657736653635 -0.000000378694 -764.657736579854 0.000000073781 -764.657736705699 -0.000000125845 -764.657736709969 -0.000000004269 -764.657736710180 -0.000000000212 -764.657736710215 -0.000000000035 -764.657736710220 -0.000000000005 -764.657736710 18 7.619988228545e+02 -4.412574156095e+03 1.568539495948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61824433e+00 -7.06974538e-01 2.94814148e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024098458 -0.024572158 0.004749396 -0.012003032 0.022859271 -0.005091853 -0.012051831 0.011188524 -0.007821450 -0.006001623 0.017060816 0.004007460 0.012858370 0.000466740 -0.000327923 -0.017040941 0.005124777 -0.004239723 0.010365858 -0.023808748 0.003645003 -0.007430329 0.009107479 0.001626484 0.007759980 -0.013987675 -0.000482204 0.005234587 0.014510993 0.000720310 -0.009556136 0.005784161 0.001035417 0.005849267 -0.005974789 0.000929928 0.020227639 0.001936639 -0.005931419 0.007536695 -0.014619239 -0.001208446 -0.000670692 0.000885998 0.014745942 -0.006638790 -0.005149322 -0.012293465 -0.003577149 0.001248082 0.011301591 -0.007785760 -0.003546334 -0.008539551 -0.012805540 -0.003758781 0.002665648 -0.007391900 0.005915229 0.002359791 0.004126004 0.006404147 0.001190460 -0.002435693 0.006058140 -0.001849525 0.008132066 -0.006355297 -0.003442742 0.001911251 0.005396382 0.000582195 0.004936640 -0.003659419 0.001108591 -0.007123431 0.002682435 0.000298485 0.004941646 -0.005919950 0.001218696 -0.001111248 -0.005441840 -0.001483983 0.005186869 0.002263143 0.002876611 0.003638043 0.001127341 -0.005339232 -0.002323766 0.000556903 0.006411917 -0.004376771 -0.001970008 -0.004944959 -0.006478740 -0.001813641 0.001522552 0.024572158 0.008406707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.678580046784 -764.678610294205 -0.000030247422 -764.678606439817 0.000003854389 -764.678610855248 -0.000004415431 -764.678610937119 -0.000000081871 -764.678610952750 -0.000000015631 -764.678610953544 -0.000000000795 -764.678610953622 -0.000000000077 -764.678610953625 -0.000000000004 -764.678610953628 -0.000000000003 -764.678610954 10 7.607412350687e+02 -4.373461238168e+03 1.549747450176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15912 0.83117 0.82581 0.72280 0.99881 0.97825 1.14602 0.16993 0.12899 0.44393 1.15978 0.83028 0.88134 0.76903 1.05270 0.99528 0.85456 0.15434 0.10290 0.21790 1.17428 0.81375 0.74377 0.51863 0.91293 0.90027 0.81729 -0.02890 -0.02637 0.20785 1.17430 0.81389 0.74723 0.38582 0.88823 0.89809 0.82887 -0.13963 -0.15961 0.19785 1.17425 0.81419 0.72184 0.67248 0.90381 0.88746 0.88812 0.19110 0.15571 0.14756 1.17434 0.81376 0.74643 0.48382 0.89739 0.91470 0.79339 -0.15163 -0.12674 0.19959 1.17432 0.81391 0.75874 0.32185 0.82063 0.94517 0.83039 0.00722 -0.08690 0.19132 1.17433 0.81421 0.73350 0.66069 0.81360 0.93504 0.88526 0.12096 0.22309 0.13800 1.17444 0.81373 0.76381 0.46297 0.90944 0.86860 0.77137 0.02822 0.11400 0.20275 1.17435 0.81415 0.75129 0.52551 0.95017 0.80745 0.83895 0.17061 0.13567 0.25150 1.17437 0.81396 0.74957 0.57951 0.93345 0.90871 0.77098 0.18948 0.05131 0.24762 1.17434 0.81413 0.74701 0.54412 0.92037 0.91171 0.79554 0.13719 0.08079 0.24518 1.17438 0.81384 0.75271 0.46583 0.90185 0.81988 0.87124 -0.11857 0.10059 -0.11405 1.17439 0.81416 0.75212 0.52806 0.89552 0.93616 0.77748 -0.02192 0.13290 0.23522 1.17439 0.81397 0.75240 0.56032 0.93404 0.80049 0.87496 0.10677 0.21241 0.15876 1.17441 0.81398 0.75470 0.56133 0.91463 0.80082 0.88869 0.03820 0.20597 0.23653 1.17441 0.81414 0.75399 0.52305 0.91359 0.80864 0.88394 -0.02422 0.22424 0.16780 1.17441 0.81413 0.75420 0.52813 0.92891 0.80422 0.87246 0.08276 0.18647 0.08804 1.17443 0.81415 0.75564 0.53624 0.93472 0.79952 0.86446 0.13097 0.17617 0.05655 0.50895 0.25520 0.51267 0.27708 0.51740 0.26074 0.50922 0.28089 0.51440 0.21789 0.49379 0.19978 0.51486 0.22114 0.51455 0.25322 0.51588 0.25963 0.51590 0.22404 0.51206 0.22291 0.51643 0.25899 0.51627 0.25978 0.51621 0.25775 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.404833 -0.018105 -0.033494 0.364967 -0.556517 0.254958 0.223363 -0.498689 -0.109330 -0.419641 -0.418969 -0.370388 0.332316 -0.224084 -0.388508 -0.389254 -0.239581 -0.233733 -0.242865 0.235854 0.210254 0.221868 0.209892 0.267709 0.306433 0.263996 0.232238 0.224493 0.260056 0.265025 0.224579 0.223948 0.226038 0.00000 1.55807964e+00 -5.84142540e-01 3.85524630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9602 -1.4847 0.9799 4.3415 -82.9610 -105.1364 -110.7685 2.0160 3.9747 -4.2756 16.6609 -5.5144 -11.1465 2.0160 3.9747 -4.2756 73.5964 -18.1600 -4.1211 33.7315 -17.3942 28.2266 -8.4964 1.2427 2.1225 1.9257 -3966.1470 -1502.7154 -499.2943 -59.6111 101.0653 3.5137 169.3785 -76.7612 164.9906 -1039.3227 -885.9381 -355.3247 -23.5348 -12.2066 8.6862 0 -764.678611 4.239E-9 4.645E-5 12.3870063,-4.0998553,-8.2871511,1.4988253,2.9550692,-3.1787913 C01 [X(C17H14N2)] 1.5580796 -0.5841425 0.3855246 @ -0.000055577 0.000037921 -0.000043110 -0.000025122 0.000139709 0.000012919 0.000040165 -0.000001406 -0.000032388 -0.000031658 0.000038951 0.000036220 -0.000013388 0.000087197 0.000035233 -0.000102473 0.000072173 -0.000081980 0.000075819 0.000060177 0.000006498 0.000119237 -0.000006136 -0.000113598 0.000078977 -0.000229186 0.000085344 0.000007742 -0.000130058 0.000011095 0.000025035 -0.000012997 0.000018513 -0.000001859 -0.000013918 0.000030852 -0.000085678 0.000017210 0.000022972 -0.000023080 0.000020167 0.000001049 -0.000009303 0.000012765 -0.000013146 0.000045776 0.000020187 -0.000008027 0.000031075 -0.000018155 0.000012727 -0.000033534 -0.000009297 0.000019138 0.000017032 0.000006833 -0.000035729 0.000005601 -0.000012899 -0.000018016 -0.000011255 -0.000036725 -0.000009473 -0.000017107 -0.000005856 -0.000007886 -0.000037709 0.000012410 0.000045517 -0.000004340 -0.000012008 -0.000015234 -0.000002900 -0.000003121 0.000022402 0.000019860 -0.000011782 -0.000002184 -0.000000527 0.000003115 -0.000016967 0.000009197 0.000001187 0.000022961 -0.000000950 -0.000007255 -0.000009168 -0.000022375 -0.000020017 0.000007863 -0.000006307 0.000009320 -0.000004009 0.000004980 -0.000014070 0.000005364 0.000004646 0.000005564 0.000014247 232.19529999999992 AuxInfo=1/0/N:19,17,18,14,15,16,11,12,5,8,10,13,4,6,7,3,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5;s2s6;s1s4;s6;s7;s9;s11s12;s13;s13;s15;s16;s17s18;s5;s5;s8;s8;s10;s1;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000057323 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:19,17,18,14,15,16,11,12,5,8,10,13,4,6,7,3,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5;s2s6;s1s4;s6;s7;s9;s11s12;s13;s13;s15;s16;s17s18;s5;s5;s8;s8;s10;s1;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17814.inp" -scrdir="/scratch/" chk=000057323-Freq.chk nprocshared=8 mem=31GB #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 000057323 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000249 0.000053 0.019186 0.006537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.152723e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.2939093398 218 512 218 65 65 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 33 33 33 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 0 232.19529999999992 AuxInfo=1/0/N:19,17,18,14,15,16,11,12,5,8,10,13,4,6,7,3,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5;s2s6;s1s4;s6;s7;s9;s11s12;s13;s13;s15;s16;s17s18;s5;s5;s8;s8;s10;s1;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232990 0.000000 2.284092 3.115850 0.000000 2.286594 3.204529 1.449445 0.000000 3.755451 2.539106 2.611857 1.505573 0.000000 3.636623 2.527890 1.431814 2.639817 3.276096 0.000000 1.398884 4.540900 1.440668 2.329704 3.779453 2.485307 0.000000 4.653964 1.478810 2.971599 2.512584 1.560212 3.034755 4.305419 0.000000 4.846683 1.318988 2.568693 3.222492 3.148550 1.502790 3.879022 2.461673 0.000000 1.404471 4.592977 2.283106 1.394477 2.615152 3.697300 2.283988 3.772896 4.543211 0.000000 4.168801 3.742795 2.430525 3.844951 4.669204 1.420006 2.791778 4.364784 2.543397 4.642634 0.000000 2.548837 5.334637 2.500383 3.680615 5.060631 2.912989 1.409984 5.351234 4.415153 3.666980 2.469589 0.000000 6.109999 2.382605 3.861275 4.632743 4.514618 2.583558 5.018661 3.795956 1.508276 5.920580 3.016890 5.273129 0.000000 3.759389 4.979818 2.826828 4.246034 5.393791 2.487514 2.405071 5.342203 3.861346 4.634942 1.421276 1.410715 4.410919 0.000000 6.355148 3.618370 4.297351 5.219139 5.350867 3.079147 5.205417 4.944930 2.562301 6.361573 3.110237 5.240733 1.421103 4.303234 0.000000 7.351780 2.845521 5.070327 5.702894 5.308178 3.808992 6.290079 4.290481 2.527581 7.053144 4.202267 6.548139 1.420387 5.615418 2.443764 0.000000 7.731343 4.773915 5.706975 6.615970 6.663052 4.467021 6.563306 6.184677 3.855333 7.758418 4.320104 6.474457 2.461917 5.427863 1.412942 2.821612 0.000000 8.567121 4.218837 6.307289 7.003514 6.630209 4.994818 7.449569 5.675061 3.830912 8.334135 5.156403 7.566731 2.460691 6.511181 2.823120 1.410117 2.444353 0.000000 8.739110 5.021954 6.580434 7.401258 7.223260 5.267058 7.572811 6.498078 4.356222 8.648753 5.210557 7.540518 2.849045 6.436270 2.451110 2.449910 1.413658 1.415881 0.000000 4.347522 2.643656 3.128209 2.177943 1.108147 3.602824 4.328530 2.170008 3.237277 3.235634 4.999978 5.564483 4.363054 5.816248 5.065103 5.149843 6.288009 6.359976 6.859651 0.000000 4.109049 3.448940 3.479817 2.159240 1.106616 4.300305 4.443426 2.195714 4.204247 2.787282 5.660728 5.793414 5.573954 6.278724 6.449742 6.269862 7.747598 7.600093 8.260784 1.778401 0.000000 5.609057 2.083037 4.063557 3.439649 2.186750 4.099452 5.374069 1.104503 3.315523 4.595322 5.404729 6.443744 4.451302 6.424370 5.686118 4.653009 6.814433 5.980642 6.947232 2.603678 2.399893 0.000000 4.396566 2.150393 2.868447 2.618846 2.182145 2.997510 4.013882 1.111804 2.797750 3.697848 4.150383 4.965851 4.198811 4.986273 5.358051 4.703411 6.632074 6.113048 6.957372 3.072068 2.634975 1.792292 0.000000 2.176051 5.346932 3.352240 2.248668 3.046619 4.746460 3.310307 4.350120 5.470905 1.088736 5.729845 4.648803 6.862499 5.694076 7.334231 7.941319 8.718635 9.235107 9.586271 3.608353 2.825238 4.990669 4.321353 0.000000 1.017172 6.247523 3.268435 3.263263 4.692215 4.567215 2.154076 5.630588 5.836192 2.159787 4.926490 2.910609 7.063697 4.273657 7.228095 8.325934 8.578032 9.518899 9.636501 5.272890 4.925131 6.555537 5.318816 2.558218 0.000000 5.262122 3.989072 3.426561 4.780292 5.407831 2.172608 3.885512 4.874413 2.743478 5.684677 1.094093 3.446300 2.686895 2.171330 2.686997 3.681031 3.671049 4.443144 4.444085 5.655683 6.433908 5.823640 4.703352 6.766860 6.015372 0.000000 2.897829 6.416670 3.499116 4.522746 5.970789 4.008586 2.196197 6.355488 5.510547 4.220030 3.465221 1.095660 6.333256 2.187490 6.208874 7.609778 7.380332 8.586964 8.491448 6.492360 6.610792 7.435354 5.917868 5.072476 2.872020 4.350557 0.000000 4.692401 5.894908 3.921789 5.339653 6.478134 3.465585 3.404443 6.349017 4.719352 5.672960 2.176277 2.170342 5.031768 1.095409 4.764263 6.147375 5.690231 6.882502 6.687258 6.885019 7.366089 7.412951 5.952466 6.712912 5.068810 2.481542 2.514794 0.000000 5.652374 3.946756 3.814324 4.806392 5.194119 2.799142 4.522952 5.076063 2.782704 5.792881 2.738496 4.507681 2.182248 3.697344 1.095182 3.438659 2.174153 3.918171 3.440132 4.916099 6.294447 5.942039 5.451112 6.774439 6.460860 2.598985 5.415881 4.191499 0.000000 7.469208 2.555269 5.206838 5.669340 5.085005 4.067629 6.500232 3.844697 2.695837 7.043803 4.635523 6.882526 2.162662 6.044857 3.426488 1.094397 3.915597 2.187257 3.448979 5.041568 5.932671 4.011867 4.212654 7.867202 8.461653 4.226559 7.959290 6.644486 4.331122 0.000000 8.137276 5.721759 6.283098 7.234837 7.408147 5.132353 6.978016 7.083747 4.734772 8.272809 4.833486 6.770145 3.451235 5.742400 2.175291 3.917548 1.096023 3.439610 2.179741 6.982781 8.499096 7.763588 7.531513 9.230670 8.913650 4.216697 7.578188 5.884262 2.497691 5.011382 0.000000 9.511290 4.888147 7.233256 7.859773 7.360087 5.934807 8.413167 6.282824 4.700847 9.217714 6.117667 8.548814 3.450558 7.478782 3.919151 2.174104 3.438854 1.096040 2.181018 7.103745 8.263756 6.430921 6.706725 10.087884 10.476387 5.373774 9.573652 7.823982 5.014205 2.521867 4.347602 0.000000 9.783418 6.088267 7.651708 8.480925 8.291097 6.337751 8.604630 7.566741 5.452201 9.717138 6.197302 8.505838 3.945107 7.361172 3.444884 3.443592 2.181841 2.183994 1.096066 7.885106 9.320884 7.971295 8.035402 10.652100 10.663705 5.374115 9.419294 7.515782 4.345222 4.358368 2.514452 2.515751 0.000000 C17H14N2 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 0 232.19529999999992 AuxInfo=1/0/N:19,17,18,14,15,16,11,12,5,8,10,13,4,6,7,3,9,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s2s5;s2s6;s1s4;s6;s7;s9;s11s12;s13;s13;s15;s16;s17s18;s5;s5;s8;s8;s10;s1;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7515150 0.2652924 0.2114140 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= 10153 NPrTT= 52444 LenC2= 9219 LenP2D= 30575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.03D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -764.438152818310 -764.503977584274 -0.065824765964 -764.617424043252 -0.113446458978 -764.143131684412 0.474292358840 -764.622567435791 -0.479435751378 -764.676824983126 -0.054257547335 -764.678323160931 -0.001498177805 -764.678418870694 -0.000095709763 -764.678445555013 -0.000026684319 -764.678450777320 -0.000005222307 -764.678625781119 -0.000175003799 -764.678626097760 -0.000000316641 -764.678626016347 0.000000081413 -764.678626145871 -0.000000129524 -764.678626157282 -0.000000011411 -764.678626157681 -0.000000000399 -764.678626157760 -0.000000000080 -764.678626157778 -0.000000000017 -764.678626158 18 7.607410943886e+02 -4.373460847509e+03 1.549747217623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 4160749568 MDV= 3875660713 LenX= 3875660713 LenY= 3875612748 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185700. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 6.45D+02 1.19D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 1.89D+02 1.86D+00. 99 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 7.51D-01 7.79D-02. 99 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 2.97D-04 1.30D-03. 74 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 5.18D-08 1.58D-05. 11 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 4.39D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 1.73D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 484 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.438 7.588 209.116 12.239 -4.428 111.321 512.085 16.534 465.351 43.106 -17.243 204.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1898.900S 2017-05-23T20:51:23.000+02:00 -14.04779 -13.97600 -9.94315 -9.94082 -9.93559 -9.91489 -9.91333 -9.91330 -9.90702 -9.90583 -9.90525 -9.90299 -9.90052 -9.90035 -9.90026 -9.89923 -9.89803 -9.89779 -9.89321 -0.90187 -0.83285 -0.76785 -0.76599 -0.73125 -0.70200 -0.67191 -0.66593 -0.66454 -0.64509 -0.60028 -0.56706 -0.55246 -0.53558 -0.53300 -0.50949 -0.50037 -0.46882 -0.44735 -0.43395 -0.42615 -0.41959 -0.41381 -0.39556 -0.38694 -0.38562 -0.37736 -0.37170 -0.36366 -0.35868 -0.34223 -0.33323 -0.32913 -0.31945 -0.31716 -0.30832 -0.30046 -0.29074 -0.28789 -0.26913 -0.23853 -0.21845 -0.20816 -0.20287 -0.18741 -0.17386 -0.07659 -0.04126 -0.03050 -0.01678 0.01557 0.02743 0.04601 0.09766 0.10307 0.10352 0.10602 0.11351 0.12013 0.12738 0.13093 0.13744 0.14552 0.14740 0.15024 0.15912 0.16224 0.17046 0.17539 0.17918 0.19282 0.19550 0.20578 0.21330 0.22067 0.22362 0.23010 0.23195 0.24019 0.25585 0.25919 0.26646 0.27689 0.28111 0.28224 0.28786 0.30058 0.30535 0.30757 0.32007 0.33063 0.33727 0.34578 0.35030 0.35249 0.36017 0.36509 0.36796 0.36980 0.37874 0.37982 0.38419 0.38522 0.39158 0.39876 0.40072 0.40645 0.41027 0.41671 0.42054 0.42987 0.43142 0.44659 0.45112 0.45894 0.47250 0.48735 0.49621 0.49923 0.50577 0.51771 0.53046 0.54326 0.54951 0.55971 0.57875 0.58040 0.59155 0.60522 0.61699 0.61940 0.62667 0.63843 0.64729 0.66024 0.68020 0.68665 0.71279 0.71802 0.74123 0.75173 0.77646 0.79227 0.80842 0.81574 0.87397 0.87569 0.90991 0.91295 0.92606 0.93912 0.93993 0.95479 0.96155 0.96460 0.99066 0.99610 1.01389 1.05766 1.07524 1.08781 1.11703 1.12900 1.13290 1.15543 1.15711 1.16575 1.20039 1.21940 1.22719 1.26115 1.28159 1.28922 1.29666 1.35811 1.38198 1.46092 1.47570 1.50201 1.52167 22.28252 22.42395 22.52116 22.55074 22.56651 22.57663 22.58892 22.61013 22.64461 22.64975 22.67691 22.69064 22.70695 22.72914 22.76156 22.78668 22.80571 31.49359 31.57939 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.404854 -0.018186 -0.033720 0.364974 -0.556387 0.255118 0.223389 -0.498627 -0.109416 -0.419644 -0.418912 -0.370398 0.332246 -0.223971 -0.388465 -0.389318 -0.239550 -0.233704 -0.242885 0.235822 0.210215 0.221862 0.209884 0.267696 0.306437 0.264015 0.232270 0.224448 0.260065 0.265037 0.224572 0.223943 0.226046 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 N N C C C C C C C C C C C C C C C C C -0.098417 -0.018186 -0.033720 0.364974 -0.110350 0.255118 0.223389 -0.066881 -0.109416 -0.151948 -0.154897 -0.138128 0.332246 0.000476 -0.128400 -0.124281 -0.014978 -0.009762 -0.016838 0.00000 1.56952927e+00 -6.55425309e-01 1.53994692e-01 2.75437591e+02 7.58814021e+00 2.09115881e+02 1.22389732e+01 -4.42774598e+00 1.11320953e+02 -1.3739 -0.0006 -0.0005 -0.0004 6.0238 12.5061 43.7948 65.4688 82.7388 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7938 65.4658 82.7361 137.7982 152.6964 212.3914 235.7484 255.5925 262.1676 281.9447 344.9213 375.4062 408.4211 410.5791 460.6639 472.1946 503.3053 519.7551 531.0677 572.4964 578.3148 614.8862 618.0929 634.4609 655.1824 697.0871 698.9487 704.6985 758.0103 774.8226 791.9247 798.8596 809.8068 856.4157 860.7770 880.4123 907.6988 934.9150 943.4500 967.7538 983.6587 987.7575 990.9079 996.3024 1024.4976 1042.5045 1052.2513 1060.0905 1083.9629 1088.6822 1115.5597 1163.4161 1167.9816 1170.6954 1187.8903 1215.5334 1230.2905 1252.5336 1273.6038 1285.6220 1308.0518 1317.1954 1349.4720 1356.8339 1379.4046 1391.8658 1413.8782 1432.0527 1442.6390 1461.0733 1476.4022 1478.4846 1488.4745 1552.8278 1567.5735 1580.5901 1589.1251 1609.2884 1621.9750 2950.6314 2980.8007 3034.5654 3043.1030 3121.4763 3129.1187 3132.3292 3146.2192 3147.7315 3157.2983 3165.6771 3167.6518 3221.4839 3614.3010 4.5631 4.2767 4.5583 3.6407 4.1053 4.5601 4.2756 4.8897 3.1812 4.1347 4.0277 4.4026 3.3513 3.8744 4.8738 4.5619 1.3118 3.3006 3.7583 3.0966 3.6029 5.6029 5.7268 3.3412 5.5335 4.9255 4.6632 1.7191 1.7371 1.9699 1.6576 3.5780 2.8174 1.4276 2.2905 4.6690 1.4119 1.4813 2.3166 1.3288 1.3738 3.9531 4.6637 1.3266 2.5003 2.4418 3.0150 2.3396 1.6163 2.3287 1.7597 1.1914 1.3461 1.0587 1.1187 1.6272 1.5903 1.5222 2.7695 2.0322 1.5007 1.3881 2.3475 1.4751 8.1916 6.0278 1.9751 2.2477 4.9881 1.1469 1.1418 2.3198 2.8947 6.6921 6.4254 6.6202 6.7892 6.1649 6.8368 1.0667 1.0608 1.1017 1.0949 1.0845 1.0866 1.0885 1.0930 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