Gaussian 09 GINC-KIMIK2073 CBGUSER 000214268 EM64L-G09RevD.01 25-Nov-2017 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 242.17199999999985 0 1 AuxInfo=1/0/N:16,17,19,18,13,11,12,7,15,8,9,10,14,6,5,4,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:40O1NNNN2N2CC3C3C3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s5s7;s3;s4s5s9;s2;s2;s3;s1s6s9;s4s6;s11;s12;s4;s15;s7;s7;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25260.inp" -scrdir="/scratch/" chk=000214268.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 000214268 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 11 11 11 12 12 12 13 13 13 15 16 16 16 17 17 17 18 18 18 19 19 19 14 7 11 12 8 9 13 10 15 18 8 10 14 15 8 20 21 10 14 16 22 23 17 24 25 26 27 28 19 29 30 31 32 33 34 35 36 37 38 39 40 1.2118 1.4999 1.5034 1.5012 1.3899 1.3988 1.4644 1.403 1.423 1.4782 1.382 1.3877 1.4312 1.3167 1.4967 1.1177 1.1174 1.4233 1.4648 1.5283 1.115 1.1111 1.5288 1.1148 1.1115 1.1039 1.1099 1.1128 1.4938 1.0986 1.0958 1.0956 1.0981 1.0958 1.0957 1.103 1.103 1.1095 1.0993 1.1085 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 7 11 8 8 9 10 10 15 8 14 2 2 2 8 8 20 3 3 5 3 3 10 4 4 5 2 2 2 16 16 22 2 2 2 17 17 24 3 3 3 26 26 27 1 1 6 4 4 6 11 11 11 29 29 30 12 12 12 32 32 33 4 4 4 35 35 36 15 15 15 38 38 39 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 12 12 9 13 13 15 18 18 10 15 8 20 21 20 21 21 5 7 7 10 14 14 5 9 9 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 6 9 9 6 19 19 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.7784 110.9063 111.5059 107.2712 128.1717 124.5467 116.3933 120.0619 123.5447 104.918 124.5969 109.9639 108.9427 113.5503 108.8677 109.0293 106.3417 111.4875 125.6214 122.8711 105.6628 131.8469 122.4886 129.0445 120.2961 110.6594 109.7377 108.456 112.7255 109.0802 110.3931 106.3215 110.3774 107.6953 112.8158 109.0366 110.2435 106.5054 110.8119 110.4165 110.2838 108.2952 108.0087 108.9536 121.8241 125.6147 112.561 123.6592 116.8991 119.4418 111.0214 112.2461 110.8453 107.0401 107.6322 107.8449 111.0432 112.2512 110.8679 107.2035 107.6412 107.6206 110.8308 110.8151 110.4944 109.3714 107.6219 107.597 112.139 110.3177 112.1287 106.6931 108.5795 106.6918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 9 9 13 13 8 8 13 13 8 8 8 9 9 9 15 15 18 18 10 10 18 18 10 10 10 15 15 15 10 10 8 8 15 15 14 14 2 2 20 20 21 21 3 3 14 14 3 3 10 10 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 4 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 15 15 15 15 18 18 18 18 18 18 8 8 10 10 14 14 15 15 8 8 8 8 8 8 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 8 20 21 8 20 21 16 22 23 16 22 23 17 24 25 17 24 25 5 7 5 7 10 14 10 14 26 27 28 26 27 28 5 9 5 9 6 19 6 19 35 36 37 35 36 37 3 7 4 9 1 9 4 19 3 5 3 5 3 5 4 5 4 5 1 6 1 6 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 38 39 40 38 39 40 -71.9029 168.8596 50.5593 163.7176 44.4801 -73.8202 160.3577 41.2881 -76.1625 -75.605 165.3254 47.8749 -72.9524 168.1178 50.8758 163.0825 44.1527 -73.0893 -0.2907 -178.6956 -179.1495 2.4456 0.3423 -179.1766 179.253 -0.2659 -72.4312 47.5569 168.0249 108.8919 -131.12 -10.652 -179.7985 0.2423 0.1277 -179.8315 0.1229 -179.9008 -179.8005 0.1758 -118.9995 119.3785 0.2101 60.9212 -60.7008 -179.8692 0.1075 178.5637 -179.8459 0.1165 179.3974 -0.4632 0.0117 -179.964 -54.9429 126.8243 64.3404 -113.8923 179.9603 1.7275 179.6761 -0.2901 -0.7488 179.2851 0.4165 -179.7292 -179.0343 0.82 -52.6547 67.1053 -172.2295 66.0302 -174.2098 -53.5445 -177.4929 -57.7329 62.9324 -51.8725 68.1146 -171.4876 66.2378 -173.7751 -53.3773 -177.1739 -57.1868 63.211 -61.228 -179.9999 61.2364 118.7494 -0.0226 -118.7863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 10853 LenP2D= 34595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.07D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00346 0.00379 0.00393 0.00405 0.00559 0.00675 0.00682 0.00847 0.01149 0.01314 0.01348 0.01414 0.01430 0.01574 0.01629 0.01995 0.02061 0.02249 0.03339 0.04234 0.04450 0.05089 0.05386 0.05419 0.05444 0.05483 0.05623 0.05668 0.05683 0.06444 0.07159 0.07255 0.07518 0.07580 0.07607 0.07765 0.09452 0.09513 0.10045 0.12900 0.13002 0.13592 0.14850 0.15631 0.15921 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16014 0.16028 0.16054 0.16063 0.16222 0.16406 0.18106 0.19224 0.21243 0.22389 0.22839 0.24463 0.24635 0.24941 0.24993 0.25005 0.25026 0.25082 0.25266 0.26435 0.26850 0.29567 0.29976 0.31592 0.31871 0.31963 0.32101 0.32175 0.32334 0.32410 0.32473 0.32627 0.32706 0.32760 0.32882 0.33047 0.33271 0.33347 0.33393 0.33734 0.33759 0.33839 0.33869 0.34059 0.34105 0.34138 0.34191 0.34482 0.34700 0.34898 0.35814 0.36679 0.38337 0.39473 0.40765 0.43132 0.44453 0.45385 0.47414 0.49670 0.59478 0.83286 RFO step: Lambda=-1.80044506D-07. 1 2 3 0.00185597 0.00000124 0.00000000 0.00000087 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.40396 2.82139 2.82254 2.81732 2.62955 2.65301 2.78826 2.63477 2.65997 2.79193 2.58286 2.61764 2.70735 2.51727 2.83852 2.09011 2.10765 2.65931 2.75373 2.90947 2.08817 2.11545 2.91142 2.08621 2.11694 2.08865 2.08161 2.08028 2.85770 2.08632 2.08807 2.08940 2.08661 2.08867 2.08939 2.08624 2.08541 2.08003 2.09032 2.07564 2.09071 1.94564 1.94483 1.96521 1.87083 2.21884 2.19321 2.02666 2.09056 2.16596 1.81712 2.14716 1.96621 1.88020 1.96493 1.91078 1.86617 1.87321 1.95315 2.16378 2.16622 1.82572 2.31267 2.14449 2.21879 2.10643 1.95793 1.97182 1.87465 1.93645 1.89777 1.92144 1.85711 1.98310 1.87264 1.93787 1.88977 1.91589 1.85928 1.92553 1.89572 1.88489 1.91192 1.89522 1.95057 2.13066 2.18391 1.96860 2.17256 2.04092 2.06970 1.92354 1.96295 1.92070 1.88642 1.89358 1.87464 1.92547 1.96575 1.92027 1.88827 1.89134 1.87044 1.93682 1.93531 1.87624 1.90307 1.90499 1.90690 1.95355 1.88024 1.95117 1.90172 1.87650 1.89975 -1.16942 3.00453 0.94265 2.90192 0.79269 -1.26920 2.79147 0.69874 -1.32430 -1.29105 2.89941 0.87638 -1.28725 2.90770 0.88246 2.79483 0.70659 -1.31864 -0.00145 -3.13391 3.11480 -0.01765 0.00511 -3.10970 -3.11163 0.05675 -1.33666 0.75916 2.87765 1.77515 -2.41223 -0.29373 -3.13341 -0.00083 0.00762 3.14019 0.01143 -3.12930 -3.12956 0.01289 -2.05605 2.10931 0.02590 1.08493 -1.03290 -3.11631 -0.00292 3.12952 3.13959 0.00638 3.11251 -0.02379 0.00215 -3.14031 -1.08367 2.06816 1.00798 -2.12337 3.03197 -0.09938 -3.14111 -0.00729 -0.02303 3.11080 0.00861 -3.13846 -3.10212 0.03399 -0.99153 1.11469 -3.07920 1.08788 -3.08909 -0.99979 3.11604 -1.06093 1.02837 -0.98527 1.12657 -3.07110 1.09321 -3.07815 -0.99263 3.11638 -1.05498 1.03054 -1.03184 -3.12213 1.07461 2.11056 0.02027 -2.06618 0.00000 -0.00003 0.00000 0.00002 -0.00004 0.00000 0.00003 0.00001 0.00003 0.00002 0.00006 0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00005 -0.00010 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00001 0.00006 -0.00007 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00005 -0.00002 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 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-0.00005 -0.00013 0.00006 0.00007 -0.00001 -0.00001 0.00002 0.00007 0.00006 -0.00003 0.00002 -0.00010 -0.00002 0.00003 -0.00001 0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00017 0.00004 -0.00015 -0.00006 0.00001 0.00009 -0.00006 -0.00005 0.00013 -0.00014 -0.00058 -0.00063 -0.00064 -0.00045 -0.00051 -0.00052 0.00000 0.00020 0.00017 -0.00016 0.00004 0.00001 -0.00033 -0.00012 -0.00021 -0.00008 0.00014 0.00005 0.00035 0.00055 -0.00066 -0.00046 -0.00070 -0.00008 0.00029 0.00090 -0.00104 -0.00103 -0.00100 -0.00222 -0.00221 -0.00218 -0.00046 -0.00008 -0.00050 -0.00013 -0.00002 0.00036 0.00003 0.00041 0.00117 0.00112 0.00110 0.00112 0.00107 0.00105 0.00016 -0.00003 -0.00029 -0.00063 -0.00018 -0.00031 0.00023 -0.00015 0.00130 0.00152 0.00157 0.00179 0.00136 0.00158 0.00052 0.00085 -0.00002 0.00030 -0.00064 -0.00050 0.00007 0.00021 0.00095 0.00106 0.00105 0.00086 0.00096 0.00095 0.00069 0.00080 0.00079 0.00051 0.00049 0.00053 0.00040 0.00038 0.00042 0.00036 0.00033 0.00037 0.00063 0.00062 0.00077 0.00099 0.00098 0.00112 0.00010 -0.00005 0.00013 0.00009 -0.00015 0.00015 0.00016 -0.00003 0.00021 0.00001 0.00010 0.00011 0.00016 -0.00012 0.00009 0.00005 0.00004 0.00006 -0.00037 -0.00008 0.00007 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00005 0.00007 -0.00004 -0.00009 -0.00005 -0.00005 -0.00008 -0.00005 0.00002 -0.00002 0.00003 -0.00006 0.00001 -0.00003 -0.00025 0.00000 0.00008 -0.00004 0.00026 -0.00026 -0.00003 0.00002 0.00001 -0.00006 -0.00014 0.00006 0.00021 0.00000 -0.00008 -0.00013 -0.00006 0.00011 0.00028 -0.00039 0.00002 -0.00008 0.00005 0.00007 -0.00004 -0.00002 0.00011 -0.00007 0.00009 -0.00015 0.00002 -0.00001 -0.00009 0.00007 0.00011 -0.00014 0.00006 0.00000 -0.00020 -0.00007 0.00002 0.00005 0.00003 0.00016 -0.00022 0.00010 0.00012 0.00004 -0.00006 0.00002 0.00006 0.00013 -0.00013 0.00007 -0.00008 -0.00006 -0.00004 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00013 -0.00004 -0.00007 0.00003 -0.00007 0.00001 -0.00014 0.00013 0.00005 0.00002 0.00009 0.00001 -0.00005 0.00019 0.00011 0.00005 0.00090 0.00107 0.00108 0.00075 0.00092 0.00093 -0.00002 0.00018 0.00008 0.00027 0.00046 0.00037 0.00072 0.00079 -0.00084 -0.00077 -0.00100 -0.00032 0.00053 0.00120 -0.00099 -0.00109 -0.00092 -0.00282 -0.00292 -0.00275 -0.00058 -0.00016 -0.00064 -0.00022 0.00000 0.00040 0.00006 0.00046 0.00136 0.00144 0.00134 0.00129 0.00137 0.00128 -0.00010 -0.00017 -0.00017 -0.00057 -0.00007 -0.00039 0.00029 -0.00011 0.00213 0.00220 0.00237 0.00245 0.00219 0.00226 0.00063 0.00099 0.00003 0.00039 -0.00088 -0.00055 -0.00010 0.00023 0.00096 0.00118 0.00110 0.00084 0.00106 0.00098 0.00075 0.00097 0.00089 0.00044 0.00046 0.00048 0.00036 0.00039 0.00041 0.00031 0.00034 0.00035 0.00095 0.00082 0.00087 0.00133 0.00120 0.00125 2.40406 2.82134 2.82267 2.81741 2.62940 2.65317 2.78842 2.63474 2.66018 2.79194 2.58295 2.61775 2.70752 2.51715 2.83860 2.09016 2.10768 2.65937 2.75336 2.90940 2.08824 2.11544 2.91142 2.08622 2.11691 2.08866 2.08163 2.08033 2.85777 2.08627 2.08798 2.08934 2.08656 2.08859 2.08934 2.08626 2.08539 2.08006 2.09026 2.07565 2.09068 1.94538 1.94482 1.96529 1.87079 2.21910 2.19295 2.02663 2.09058 2.16597 1.81706 2.14702 1.96627 1.88041 1.96492 1.91069 1.86604 1.87315 1.95326 2.16406 2.16582 1.82573 2.31259 2.14454 2.21886 2.10639 1.95791 1.97193 1.87458 1.93653 1.89761 1.92146 1.85709 1.98301 1.87270 1.93798 1.88962 1.91595 1.85928 1.92533 1.89565 1.88491 1.91197 1.89525 1.95072 2.13044 2.18401 1.96872 2.17260 2.04086 2.06972 1.92360 1.96308 1.92057 1.88649 1.89350 1.87458 1.92543 1.96580 1.92027 1.88828 1.89132 1.87043 1.93682 1.93527 1.87636 1.90303 1.90492 1.90694 1.95348 1.88025 1.95102 1.90185 1.87656 1.89977 -1.16933 3.00454 0.94260 2.90211 0.79279 -1.26915 2.79236 0.69981 -1.32322 -1.29030 2.90033 0.87731 -1.28726 2.90788 0.88255 2.79510 0.70705 -1.31828 -0.00074 -3.13312 3.11396 -0.01842 0.00411 -3.11002 -3.11110 0.05796 -1.33765 0.75807 2.87673 1.77233 -2.41514 -0.29648 -3.13398 -0.00099 0.00698 3.13997 0.01143 -3.12890 -3.12950 0.01336 -2.05469 2.11074 0.02725 1.08622 -1.03153 -3.11503 -0.00303 3.12935 3.13942 0.00581 3.11245 -0.02418 0.00245 -3.14043 -1.08155 2.07037 1.01036 -2.12092 3.03416 -0.09712 -3.14048 -0.00629 -0.02300 3.11119 0.00773 -3.13901 -3.10222 0.03423 -0.99056 1.11587 -3.07810 1.08872 -3.08803 -0.99881 3.11679 -1.05996 1.02926 -0.98483 1.12703 -3.07062 1.09357 -3.07776 -0.99222 3.11669 -1.05464 1.03090 -1.03089 -3.12131 1.07548 2.11189 0.02147 -2.06493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000020 0.007946 0.001856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.627022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 11 11 11 12 12 12 13 13 13 15 16 16 16 17 17 17 18 18 18 19 19 19 14 7 11 12 8 9 13 10 15 18 8 10 14 15 8 20 21 10 14 16 22 23 17 24 25 26 27 28 19 29 30 31 32 33 34 35 36 37 38 39 40 1.2721 1.493 1.4936 1.4909 1.3915 1.4039 1.4755 1.3943 1.4076 1.4774 1.3668 1.3852 1.4327 1.3321 1.5021 1.106 1.1153 1.4072 1.4572 1.5396 1.105 1.1194 1.5407 1.104 1.1202 1.1053 1.1015 1.1008 1.5122 1.104 1.105 1.1057 1.1042 1.1053 1.1057 1.104 1.1035 1.1007 1.1061 1.0984 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 7 11 8 8 9 10 10 15 8 14 2 2 2 8 8 20 3 3 5 3 3 10 4 4 5 2 2 2 16 16 22 2 2 2 17 17 24 3 3 3 26 26 27 1 1 6 4 4 6 11 11 11 29 29 30 12 12 12 32 32 33 4 4 4 35 35 36 15 15 15 38 38 39 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 12 12 9 13 13 15 18 18 10 15 8 20 21 20 21 21 5 7 7 10 14 14 5 9 9 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 6 9 9 6 19 19 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 111.4768 111.4303 112.5983 107.1908 127.1301 125.6619 116.1189 119.7805 124.1005 104.1132 123.0232 112.6556 107.7277 112.582 109.4793 106.9238 107.3271 111.9071 123.9757 124.115 104.6059 132.5062 122.8704 127.1274 120.6895 112.1814 112.9769 107.4098 110.9504 108.734 110.0906 106.4044 113.6231 107.2943 111.032 108.2758 109.7722 106.5291 110.325 108.6165 107.9963 109.5448 108.5882 111.7591 122.078 125.1289 112.7924 124.4787 116.936 118.5852 110.2105 112.4689 110.0482 108.0838 108.4942 107.4091 110.321 112.6293 110.0232 108.1898 108.3658 107.1685 110.9718 110.8851 107.5004 109.0379 109.1481 109.2575 111.9301 107.7296 111.7937 108.9605 107.5157 108.8475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 9 9 13 13 8 8 13 13 8 8 8 9 9 9 15 15 18 18 10 10 18 18 10 10 10 15 15 15 10 10 8 8 15 15 14 14 2 2 20 20 21 21 3 3 14 14 3 3 10 10 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 4 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 15 15 15 15 18 18 18 18 18 18 8 8 10 10 14 14 15 15 8 8 8 8 8 8 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 8 20 21 8 20 21 16 22 23 16 22 23 17 24 25 17 24 25 5 7 5 7 10 14 10 14 26 27 28 26 27 28 5 9 5 9 6 19 6 19 35 36 37 35 36 37 3 7 4 9 1 9 4 19 3 5 3 5 3 5 4 5 4 5 1 6 1 6 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 38 39 40 38 39 -67.0027 172.147 54.0098 166.2678 45.4175 -72.7197 159.9392 40.0349 -75.8766 -73.9716 166.124 50.2126 -73.7538 166.599 50.5615 160.132 40.4848 -75.5527 -0.0833 -179.5596 178.4652 -1.0111 0.2926 -178.1727 -178.2831 3.2516 -76.5849 43.4964 164.8772 101.7083 -138.2103 -16.8296 -179.5309 -0.0476 0.4365 179.9197 0.6551 -179.2955 -179.3107 0.7387 -117.8029 120.8544 1.4842 62.1617 -59.181 -178.5512 -0.1674 179.308 179.8854 0.3653 178.3339 -1.363 0.1234 -179.9268 -62.0899 118.497 57.7532 -121.6599 173.719 -5.694 -179.9725 -0.4174 -1.3195 178.2356 0.4934 -179.8206 -177.7383 1.9477 -56.8103 63.8669 -176.4251 62.331 -176.9918 -57.2838 178.5358 -60.787 58.921 -56.4516 64.5475 -175.9611 62.6361 -176.3648 -56.8734 178.5553 -60.4456 59.0457 -59.12 -178.8851 61.5704 120.9264 1.1613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.357747 4.252694 4.160358 3.409017 2.655078 3.978760 4.961128 5.256526 1.100835 2.822075 5.112380 5.275622 5.086190 6.423776 6.568893 4.168387 5.207794 4.679311 6.002417 5.754827 6.130882 1.791409 1.823259 0.000000 6.068736 2.770387 4.232439 6.543180 4.999661 6.918160 4.019180 4.198513 5.070629 5.448311 2.182613 3.556886 4.147842 5.903358 7.162520 1.104032 4.457721 7.288238 8.484203 4.729244 4.660683 2.518232 3.110006 3.183741 4.408357 5.049154 3.281380 4.498654 0.000000 7.671841 2.858944 5.400082 7.731717 5.817953 8.444631 4.297290 5.004116 6.411565 6.591721 2.211727 2.928985 5.318093 7.433511 8.550689 1.104957 4.054246 8.264017 9.865576 4.938018 4.678297 3.104751 2.570196 2.122225 3.565407 6.012699 4.333774 5.893026 1.788058 0.000000 7.340707 3.475540 5.314706 6.885687 5.339502 7.716321 4.614787 4.890497 5.989759 5.969002 2.181761 4.135384 5.602046 6.938364 7.680474 1.105662 5.418375 7.298504 8.848976 5.522911 4.864117 2.483563 2.522187 3.629503 4.625354 6.488160 4.826607 6.041289 1.793265 1.781704 0.000000 6.797398 2.780794 4.516688 7.924633 5.838120 8.202352 3.551251 4.504844 5.905854 6.533283 4.039394 2.185043 3.671270 6.870246 8.610680 4.266411 1.104185 8.777270 10.113775 3.155890 4.381959 4.767128 4.639605 2.515467 3.109680 3.604803 2.801766 4.458720 4.109515 3.998792 5.369785 0.000000 7.098095 2.877421 4.447973 7.575460 5.328573 8.183163 2.925902 4.102476 5.819467 6.206072 4.319252 2.214874 3.961579 6.956877 8.414411 5.091785 1.105277 8.265221 9.879121 2.127942 3.515749 4.940444 4.666205 3.101646 2.567030 3.584425 3.451895 4.964002 5.166143 4.959242 6.143791 1.789642 0.000000 8.394944 3.479850 5.806336 8.963821 6.642840 9.584930 4.121968 5.430135 7.205511 7.586728 4.630283 2.182344 5.216761 8.326302 9.827698 5.008380 1.105659 9.604431 11.299574 3.642575 4.577611 5.529649 4.827736 2.473864 2.519047 5.026275 4.423149 6.119482 5.207414 4.496065 6.035697 1.791938 1.779208 0.000000 6.129094 6.951230 5.369066 2.137549 3.700800 4.151740 6.165234 4.986946 4.420569 3.204728 6.465866 8.321182 6.800021 4.888485 2.895472 7.405687 9.247298 1.103990 2.935100 6.944164 5.978803 5.401690 6.681347 8.870704 8.395352 7.397427 7.273808 7.000885 7.445167 8.446588 7.280010 9.401373 9.023766 10.254974 0.000000 6.149466 7.291875 5.391473 2.136135 3.736023 4.142591 6.201503 5.020160 4.433111 3.221478 7.146897 8.578562 6.812200 4.898701 2.875031 8.291707 9.299121 1.103549 2.883218 6.746382 5.985713 6.170279 7.361313 9.308658 8.580352 7.159233 7.461365 7.078035 8.313250 9.270892 8.368682 9.516491 8.867446 10.301084 1.797616 0.000000 6.082645 5.792839 4.513898 2.091024 2.427484 4.515363 4.789645 3.794042 3.912379 2.506227 5.519567 7.044921 5.988260 4.829164 3.413843 6.728890 7.930441 1.100706 3.999662 5.496573 4.448938 4.578539 5.627440 7.721405 6.986652 6.429283 6.421716 6.444027 6.896270 7.670853 6.791148 8.229574 7.610035 8.894401 1.796531 1.797391 0.000000 5.506055 8.383605 6.084103 2.806201 5.211538 3.197226 7.668054 6.252682 4.773342 4.118581 8.029060 9.843374 7.302137 4.468708 2.181710 8.734975 10.565261 2.871506 1.106147 8.321567 7.769572 6.939289 8.499904 10.376503 10.127628 7.907554 7.970368 7.138289 8.482567 9.823114 8.643677 10.497912 10.318141 11.642831 2.466438 2.984941 3.941376 0.000000 4.703836 8.850041 6.103844 3.386228 5.809938 2.487237 8.106011 6.612566 4.700746 4.499595 8.737928 10.298688 7.097072 3.919516 2.122477 9.394468 10.787021 4.005319 1.098380 8.583853 8.397657 7.704745 9.367025 10.884282 10.700688 7.590110 7.923073 6.736639 8.965655 10.454736 9.456202 10.593919 10.464115 11.888224 3.986713 3.949157 5.066508 1.794304 0.000000 5.497885 8.633593 6.072208 2.821231 5.223065 3.181394 7.668097 6.253229 4.760596 4.121199 8.556479 10.024964 7.274171 4.456280 2.180175 9.463101 10.569754 2.913233 1.106357 8.125756 7.751863 7.526713 9.017496 10.714711 10.248426 7.645923 8.100539 7.173490 9.216155 10.503004 9.547603 10.557108 10.142826 11.641633 3.100857 2.455796 3.965230 1.784441 1.793212 0.000000 0.7055978 0.2018952 0.1800863 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= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 10853 LenP2D= 34525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.13D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -855.422756826103 -854.758755137415 0.664001688689 -855.513411931804 -0.754656794389 -855.769651642298 -0.256239710495 -855.783680373525 -0.014028731227 -855.828065994124 -0.044385620598 -855.830924678125 -0.002858684001 -855.831356214008 -0.000431535884 -855.831417788003 -0.000061573995 -855.831430788081 -0.000013000078 -855.831641578647 -0.000210790566 -855.831640914587 0.000000664059 -855.831642134617 -0.000001220029 -855.831642195132 -0.000000060516 -855.831642321400 -0.000000126268 -855.831642323231 -0.000000001831 -855.831642323525 -0.000000000294 -855.831642323592 -0.000000000067 -855.831642323607 -0.000000000015 -855.831642324 19 8.519672663345e+02 -4.965944048926e+03 1.771454893125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29078130e+00 1.78512694e+00 1.10642582e+00 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009998192 -0.074235717 -0.039942493 -0.006913010 0.013872025 0.008778787 0.000940972 0.004062972 -0.001062976 -0.005039944 0.000483180 0.001037871 -0.003236296 -0.002080581 -0.000836894 0.004950661 -0.005597306 -0.003924632 -0.002773910 -0.008366012 0.000243858 0.015493654 0.013018331 0.006112310 0.011348992 0.010602468 0.003450806 -0.004205189 -0.014927089 -0.006204306 0.008960180 -0.007174771 -0.001706361 0.002693352 -0.004112460 -0.011230847 -0.007252918 -0.011729377 -0.011015367 0.003917640 0.067289239 0.036838424 -0.013989504 0.005149066 0.005886143 0.000602796 0.000704178 -0.004316969 -0.002936967 -0.003270983 0.000053746 -0.002883546 0.003839058 0.002804173 0.015228600 -0.002171831 -0.004541692 0.000012917 0.004119880 -0.005513421 0.002335712 -0.001260919 -0.002765287 -0.004967262 -0.003133874 0.001591127 -0.002244942 0.001532878 0.003491069 0.004405565 -0.001026350 0.005114971 0.000815841 0.003678020 0.002604274 -0.000125339 0.000011128 0.001276040 0.004042291 0.001758676 0.005235966 -0.000126490 0.006249377 0.006988118 0.003338280 -0.002705942 0.000274474 -0.005980263 0.000215590 -0.000421780 -0.000066191 0.005585276 -0.003911076 0.001337283 -0.000957072 -0.004114433 0.001509709 -0.000707769 0.005656222 -0.006167856 -0.000904792 0.002252330 0.001594315 0.000099461 -0.000461381 0.001667752 -0.000025961 -0.000291280 0.001641390 -0.006650017 -0.004038191 -0.000606435 0.005452899 0.000243471 -0.007674681 0.000262735 0.001841468 0.000351031 0.003052385 0.004523734 0.074235717 0.011728261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.841963950188 -855.841997816195 -0.000033866007 -855.841996530853 0.000001285342 -855.841997953041 -0.000001422188 -855.841997981635 -0.000000028595 -855.841997985865 -0.000000004230 -855.841997986832 -0.000000000967 -855.841997986857 -0.000000000025 -855.841997986913 -0.000000000056 -855.841997987 9 8.517696203803e+02 -4.955881334414e+03 1.766440698630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.717495 -14.071788 -14.070221 -14.004947 -14.001126 -13.985130 -9.993022 -9.989383 -9.976272 -9.974444 -9.946996 -9.943538 -9.941497 -9.927770 -9.926239 -9.922730 -9.906644 -9.893316 -9.887175 -0.963022 -0.925570 -0.913812 -0.846646 -0.833110 -0.813526 -0.732806 -0.693924 -0.691567 -0.676813 -0.665576 -0.648331 -0.621439 -0.586667 -0.567398 -0.562413 -0.526574 -0.523048 -0.493471 -0.473621 -0.459384 -0.449868 -0.438339 -0.435450 -0.415668 -0.411142 -0.405730 -0.391947 -0.390860 -0.384326 -0.380505 -0.372422 -0.369594 -0.364659 -0.358897 -0.354831 -0.346311 -0.336655 -0.333578 -0.330809 -0.321841 -0.318244 -0.311948 -0.304157 -0.294873 -0.250819 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13253 0.85918 0.97199 0.87160 1.30286 1.02839 1.03918 0.44594 0.25537 0.35646 1.15946 0.83084 0.83253 0.76963 0.90951 1.09368 0.98751 0.09708 0.27434 0.16852 1.15923 0.83095 0.83129 0.71780 0.98266 1.00897 1.08370 0.09529 0.13302 0.32331 1.15916 0.83105 0.82531 0.71157 0.98530 1.00142 1.10607 0.06799 0.13994 0.32974 1.15977 0.83028 0.88363 0.76103 0.89505 1.07364 0.95217 -0.05780 0.30114 0.30531 1.15976 0.83031 0.88668 0.73552 1.06446 0.94241 0.92397 0.20081 0.00125 0.26847 1.17427 0.81410 0.72663 0.69162 0.83831 0.96610 0.85539 0.07416 0.20888 0.10944 1.17439 0.81402 0.77203 0.32142 0.92013 0.80291 0.82088 -0.10556 0.13983 0.17537 1.17422 0.81400 0.75154 0.34318 0.82710 0.90774 0.89662 -0.01145 0.05509 0.18033 1.17423 0.81400 0.76244 0.29399 0.84461 0.89694 0.86838 -0.10982 0.13228 0.18592 1.17434 0.81423 0.73210 0.62654 0.94587 0.82272 0.85595 0.18237 0.10576 0.05490 1.17434 0.81425 0.73371 0.61291 0.79995 0.89294 0.93179 0.08364 0.10208 0.15636 1.17421 0.81434 0.73395 0.73241 0.94552 0.80414 0.95356 0.17243 0.10636 0.20735 1.17448 0.81398 0.78432 0.25865 0.86453 0.85162 0.79321 0.23293 0.08661 0.17562 1.17449 0.81418 0.77938 0.29901 0.87633 0.86049 0.78306 0.00984 0.09470 0.18347 1.17425 0.81434 0.72629 0.68104 0.91459 0.92381 0.86836 0.21418 0.22729 0.13864 1.17425 0.81435 0.72613 0.68536 0.91740 0.86960 0.91989 0.21529 0.13410 0.22557 1.17422 0.81434 0.73339 0.71821 0.98880 0.78446 0.92393 0.20652 0.10166 0.18437 1.17417 0.81428 0.72489 0.72251 0.87310 0.93705 0.93207 0.16781 0.20912 0.20641 0.51248 0.27314 0.50813 0.25843 0.51648 0.24594 0.51200 0.30221 0.51747 0.27123 0.51237 0.30297 0.51012 0.26065 0.50441 0.22874 0.50125 0.20615 0.50870 0.26256 0.51277 0.28037 0.50905 0.27650 0.50909 0.26561 0.51322 0.27615 0.50885 0.27366 0.51030 0.25310 0.51051 0.25339 0.50417 0.21175 0.50660 0.26739 0.50438 0.21341 0.50620 0.26626 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 O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.263496 -0.123095 -0.166224 -0.157551 -0.104223 -0.013629 -0.458890 0.164585 0.061628 0.137030 -0.314779 -0.301966 -0.644277 -0.035950 0.125054 -0.682788 -0.681943 -0.629903 -0.761417 0.214380 0.233445 0.237577 0.185783 0.211297 0.184669 0.229229 0.266851 0.292599 0.228738 0.206856 0.214452 0.225304 0.210620 0.217492 0.236600 0.236107 0.284077 0.226009 0.282209 0.227541 0.00000 -1.33453420e+00 1.94858258e+00 1.18867259e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3920 4.9528 3.0213 6.7205 -101.4489 -117.9664 -117.5617 21.8771 8.3694 -7.7257 10.8767 -5.6407 -5.2361 21.8771 8.3694 -7.7257 25.2804 5.7713 15.8044 1.7621 61.2488 39.2511 4.3237 0.3142 20.6617 -8.5072 -5946.1108 -1471.8563 -772.4900 63.4248 80.2145 -35.8017 -119.3690 21.4426 -94.0291 -1305.1647 -1190.9679 -378.4373 -63.0973 56.9302 -20.6438 0 -855.841998 6.016E-9 3.932E-5 8.0865924,-4.1937122,-3.8928802,16.2650878,6.2224529,-5.7438783 C01 [X(C13H21N5O1)] -1.3345342 1.9485826 1.1886726 @ 0.000013532 -0.000000758 0.000005175 0.000026564 -0.000027719 0.000008086 -0.000095198 0.000153673 -0.000059687 0.000001564 -0.000032149 -0.000018653 -0.000017515 0.000055216 0.000059148 0.000036870 -0.000048600 -0.000021409 -0.000039617 0.000055661 -0.000046989 0.000040606 -0.000146413 -0.000020511 0.000090760 -0.000180034 -0.000006013 0.000003835 0.000082703 -0.000007555 -0.000037577 -0.000008904 0.000022254 0.000026927 0.000028219 0.000027823 0.000016898 -0.000063358 0.000016880 -0.000089749 0.000121905 0.000069091 0.000014409 0.000002525 -0.000018002 -0.000021469 -0.000013193 0.000018704 0.000000669 -0.000010913 0.000012171 0.000014610 -0.000008356 -0.000002342 -0.000007897 0.000029143 0.000016012 0.000020702 -0.000007996 0.000042797 -0.000008280 0.000007051 0.000009440 0.000031592 0.000015191 -0.000015640 0.000009402 0.000002405 -0.000012779 -0.000027537 -0.000009752 -0.000003954 -0.000015129 -0.000014291 -0.000010211 0.000005574 0.000019090 0.000010520 -0.000013737 0.000004187 -0.000010646 0.000016107 -0.000007341 -0.000032058 -0.000014793 0.000020905 0.000000498 0.000038775 0.000019312 -0.000012173 0.000004783 -0.000024953 0.000014011 -0.000008308 0.000010608 0.000023676 -0.000026236 0.000005029 -0.000028578 0.000026573 -0.000000097 -0.000008442 -0.000011561 0.000003503 -0.000004638 -0.000001993 -0.000003328 -0.000005303 -0.000007222 0.000024197 0.000012937 -0.000006300 -0.000026502 0.000004639 0.000015640 -0.000006031 -0.000008858 -0.000006274 -0.000019833 -0.000019423 242.17199999999985 AuxInfo=1/0/N:16,17,19,18,13,11,12,7,15,8,9,10,14,6,5,4,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:40O1NNNN2N2CC3C3C3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s5s7;s3;s4s5s9;s2;s2;s3;s1s6s9;s4s6;s11;s12;s4;s15;s7;s7;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000214268 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H21N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.17199999999985 0 1 AuxInfo=1/0/N:16,17,19,18,13,11,12,7,15,8,9,10,14,6,5,4,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:40O1NNNN2N2CC3C3C3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s5s7;s3;s4s5s9;s2;s2;s3;s1s6s9;s4s6;s11;s12;s4;s15;s7;s7;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2771.inp" -scrdir="/scratch/" chk=000214268-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214268 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000242 0.000070 0.092126 0.022333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.941129e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.8289995475 232 540 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 242.17199999999985 AuxInfo=1/0/N:16,17,19,18,13,11,12,7,15,8,9,10,14,6,5,4,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:40O1NNNN2N2CC3C3C3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s5s7;s3;s4s5s9;s2;s2;s3;s1s6s9;s4s6;s11;s12;s4;s15;s7;s7;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.048366 0.000000 3.137812 3.145057 0.000000 4.181447 5.837190 3.557543 0.000000 4.740091 3.571198 2.285516 2.488812 0.000000 2.367834 6.716793 3.783645 2.424596 4.156276 0.000000 5.689236 1.493014 2.555116 4.947802 2.535203 6.062240 0.000000 4.436051 2.492590 1.391499 3.534624 1.366790 4.571323 1.502078 0.000000 2.423863 4.375941 1.403915 2.434569 2.317540 2.406973 3.700291 2.249890 0.000000 3.695548 4.518750 2.224346 1.394260 1.385196 2.779779 3.630348 2.170297 1.407246 0.000000 6.463240 1.493625 3.777435 5.745909 3.677675 6.820927 2.468385 3.033841 4.703743 4.606262 0.000000 7.304703 1.490865 4.440231 7.245574 4.882299 8.131858 2.465421 3.798685 5.753930 5.917332 2.482934 0.000000 3.181019 3.288289 1.475486 4.934880 3.710803 4.637602 3.122405 2.567485 2.561905 3.662525 4.212204 4.295364 0.000000 1.272123 5.645854 2.618970 2.909981 3.699445 1.432670 5.099866 3.689788 1.457208 2.515897 5.935997 7.004741 3.251741 0.000000 3.584529 6.774506 4.105069 1.407593 3.705565 1.332081 5.987517 4.498776 2.732699 2.377657 6.729810 8.210761 5.260834 2.430450 0.000000 6.839422 2.529177 4.631176 6.717967 4.950210 7.450106 3.823032 4.254015 5.507346 5.635993 1.539627 3.153096 4.748999 6.515093 7.516979 0.000000 7.325395 2.537151 4.701821 7.896331 5.622808 8.480004 3.141440 4.370400 6.101471 6.512460 3.840481 1.540657 4.149081 7.225939 8.732642 4.350948 0.000000 5.658691 6.443053 4.693087 1.477424 2.969503 3.785383 5.484701 4.281824 3.783360 2.484547 6.178981 7.780687 6.145237 4.387321 2.548717 7.262288 8.591895 0.000000 4.813345 8.192293 5.612380 2.489307 4.973839 2.447228 7.381679 5.918433 4.244859 3.752969 8.034950 9.633664 6.766557 3.800214 1.512228 8.802935 10.210103 2.923651 0.000000 5.858161 2.111409 2.854740 5.541958 3.250028 6.456643 1.106037 2.141860 4.091143 4.210414 3.404608 2.573251 3.070529 5.403960 6.493560 4.624566 2.686855 6.154449 7.911444 0.000000 6.535410 2.179886 3.420615 5.078892 2.596418 6.577597 1.115318 2.115545 4.344484 3.916795 2.720643 2.866819 4.191345 5.795567 6.283829 4.230571 3.756680 5.311561 7.566296 1.789423 0.000000 5.819219 2.107041 3.276133 4.738326 2.881332 5.901962 2.533742 2.533301 3.936812 3.694430 1.105013 3.401517 4.029456 5.154904 5.724340 2.164334 4.635415 5.164940 6.984060 3.598358 2.754845 0.000000 7.448463 2.163279 4.640434 6.235635 4.079951 7.602504 2.875853 3.655053 5.516145 5.187462 1.119447 2.689009 5.186869 6.821197 7.352349 2.192647 4.204385 6.424768 8.577165 3.793193 2.692267 1.781267 0.000000 7.830694 2.102380 5.139257 7.905759 5.625956 8.725450 3.388770 4.588386 6.411720 6.608962 2.554998 1.103973 4.911855 7.593857 8.834393 2.687750 2.158500 8.438753 10.243197 3.635879 3.755830 3.622764 2.717385 0.000000 8.058189 2.162495 5.036093 7.493021 5.030246 8.656913 2.669153 4.138053 6.283568 6.226016 2.891493 1.120236 5.108692 7.628249 8.585269 3.797881 2.190030 7.836177 9.950985 2.765791 2.625903 3.763246 2.664546 1.782521 0.000000 3.681475 3.741323 2.128751 5.450676 4.165608 5.162194 3.347072 3.009634 3.166408 4.193985 4.905145 4.489502 1.105268 3.812018 5.783380 5.564357 4.019947 6.622422 7.266557 2.921410 4.375950 4.825491 5.778398 5.239609 5.216740 0.000000 4.061531 2.577219 2.104317 5.592682 4.055967 5.493168 2.895732 2.784526 3.341507 4.267314 3.532139 3.466885 1.101540 4.135315 6.040906 3.885621 3.375480 6.697010 7.546575 2.929650 4.002805 3.592148 4.541072 3.944632 4.406661 1.802671 0.000000 2.379534 4.221404 2.095841 5.078425 4.357748 4.252695 4.160359 3.409018 2.655078 3.978760 4.961129 5.256527 1.100836 2.822075 5.112381 5.275623 5.086190 6.423776 6.568892 4.168387 5.207794 4.679311 6.002417 5.754827 6.130882 1.791409 1.823260 0.000000 6.068736 2.770388 4.232440 6.543180 4.999661 6.918160 4.019180 4.198514 5.070629 5.448311 2.182613 3.556887 4.147842 5.903359 7.162520 1.104031 4.457721 7.288238 8.484203 4.729245 4.660683 2.518232 3.110006 3.183742 4.408357 5.049154 3.281380 4.498655 0.000000 7.671841 2.858944 5.400082 7.731717 5.817954 8.444631 4.297290 5.004117 6.411565 6.591721 2.211727 2.928986 5.318093 7.433511 8.550689 1.104957 4.054246 8.264016 9.865576 4.938018 4.678297 3.104751 2.570197 2.122226 3.565408 6.012698 4.333774 5.893027 1.788058 0.000000 7.340707 3.475540 5.314706 6.885687 5.339502 7.716321 4.614787 4.890498 5.989760 5.969002 2.181760 4.135384 5.602046 6.938364 7.680474 1.105662 5.418376 7.298504 8.848976 5.522912 4.864118 2.483564 2.522187 3.629503 4.625355 6.488160 4.826608 6.041289 1.793265 1.781704 0.000000 6.797397 2.780795 4.516688 7.924633 5.838120 8.202352 3.551250 4.504844 5.905853 6.533283 4.039394 2.185044 3.671270 6.870246 8.610680 4.266411 1.104186 8.777269 10.113775 3.155889 4.381958 4.767127 4.639606 2.515468 3.109680 3.604802 2.801765 4.458720 4.109516 3.998793 5.369786 0.000000 7.098095 2.877422 4.447973 7.575461 5.328573 8.183164 2.925902 4.102477 5.819467 6.206073 4.319252 2.214874 3.961580 6.956878 8.414412 5.091786 1.105278 8.265221 9.879121 2.127942 3.515749 4.940444 4.666205 3.101647 2.567029 3.584425 3.451895 4.964002 5.166144 4.959243 6.143792 1.789642 0.000000 8.394943 3.479851 5.806337 8.963822 6.642840 9.584931 4.121968 5.430136 7.205511 7.586729 4.630284 2.182344 5.216761 8.326302 9.827698 5.008381 1.105659 9.604431 11.299574 3.642575 4.577611 5.529650 4.827737 2.473865 2.519048 5.026275 4.423150 6.119482 5.207415 4.496066 6.035698 1.791939 1.779208 0.000000 6.129094 6.951230 5.369067 2.137550 3.700800 4.151740 6.165235 4.986946 4.420570 3.204728 6.465867 8.321183 6.800021 4.888485 2.895472 7.405687 9.247299 1.103990 2.935100 6.944164 5.978804 5.401691 6.681347 8.870704 8.395353 7.397428 7.273809 7.000886 7.445167 8.446588 7.280010 9.401373 9.023767 10.254975 0.000000 6.149466 7.291875 5.391473 2.136135 3.736023 4.142591 6.201504 5.020159 4.433111 3.221478 7.146898 8.578562 6.812200 4.898701 2.875030 8.291707 9.299122 1.103549 2.883218 6.746382 5.985714 6.170279 7.361314 9.308659 8.580352 7.159233 7.461366 7.078035 8.313250 9.270892 8.368682 9.516491 8.867447 10.301084 1.797616 0.000000 6.082645 5.792838 4.513898 2.091024 2.427483 4.515363 4.789645 3.794041 3.912380 2.506227 5.519568 7.044921 5.988260 4.829164 3.413842 6.728889 7.930441 1.100706 3.999662 5.496573 4.448938 4.578539 5.627440 7.721405 6.986652 6.429283 6.421716 6.444027 6.896270 7.670853 6.791148 8.229574 7.610035 8.894402 1.796531 1.797391 0.000000 5.506055 8.383604 6.084103 2.806200 5.211538 3.197226 7.668054 6.252681 4.773342 4.118580 8.029060 9.843374 7.302137 4.468708 2.181709 8.734974 10.565261 2.871506 1.106147 8.321566 7.769572 6.939289 8.499904 10.376503 10.127627 7.907554 7.970368 7.138289 8.482567 9.823114 8.643677 10.497911 10.318141 11.642831 2.466438 2.984941 3.941376 0.000000 4.703836 8.850041 6.103844 3.386228 5.809938 2.487236 8.106011 6.612565 4.700746 4.499595 8.737928 10.298688 7.097072 3.919515 2.122477 9.394467 10.787022 4.005319 1.098380 8.583853 8.397657 7.704745 9.367025 10.884282 10.700687 7.590110 7.923073 6.736639 8.965655 10.454736 9.456202 10.593919 10.464115 11.888224 3.986713 3.949157 5.066508 1.794304 0.000000 5.497885 8.633592 6.072208 2.821231 5.223064 3.181393 7.668097 6.253228 4.760596 4.121198 8.556479 10.024963 7.274171 4.456279 2.180174 9.463100 10.569754 2.913233 1.106357 8.125755 7.751863 7.526713 9.017496 10.714711 10.248425 7.645923 8.100539 7.173489 9.216154 10.503004 9.547602 10.557107 10.142826 11.641633 3.100856 2.455795 3.965230 1.784441 1.793212 0.000000 C13H21N5O 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 0 242.17199999999985 AuxInfo=1/0/N:16,17,19,18,13,11,12,7,15,8,9,10,14,6,5,4,3,2,1/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,19.1/rA:40O1NNNN2N2CC3C3C3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s5s7;s3;s4s5s9;s2;s2;s3;s1s6s9;s4s6;s11;s12;s4;s15;s7;s7;s11;s11;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7055978 0.2018952 0.1800863 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 10853 LenP2D= 34525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.13D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -855.432912342581 -854.705285794051 0.727626548529 -855.492971945347 -0.787686151296 -855.821282123767 -0.328310178420 -855.825349684249 -0.004067560482 -855.840744126769 -0.015394442519 -855.841616633350 -0.000872506582 -855.841744692033 -0.000128058683 -855.841798340674 -0.000053648641 -855.841857597710 -0.000059257036 -855.841889828234 -0.000032230524 -855.841895520934 -0.000005692700 -855.841931922041 -0.000036401107 -855.841932041841 -0.000000119800 -855.841932177124 -0.000000135283 -855.841932341631 -0.000000164507 -855.841932407121 -0.000000065490 -855.841932409928 -0.000000002808 -855.841932409996 -0.000000000067 -855.841932410020 -0.000000000025 -855.841932410031 -0.000000000011 -855.841932410 21 8.517698898164e+02 -4.955881639981e+03 1.766440818207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606200. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.61D+02 1.57D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 3.14D+02 3.86D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.04D+00 8.68D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 4.64D-04 2.62D-03. 70 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.51D-08 2.01D-05. 8 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.74D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 9.29D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 560 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.502 -8.733 185.731 11.718 9.204 127.077 354.329 -7.673 422.459 26.582 52.992 211.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3320.700S 2017-11-25T12:43:53.000+01:00 -18.71749 -14.07178 -14.07023 -14.00495 -14.00111 -13.98512 -9.99301 -9.98938 -9.97627 -9.97445 -9.94700 -9.94355 -9.94149 -9.92776 -9.92625 -9.92273 -9.90664 -9.89331 -9.88717 -0.96302 -0.92557 -0.91381 -0.84664 -0.83311 -0.81352 -0.73281 -0.69392 -0.69156 -0.67681 -0.66558 -0.64833 -0.62144 -0.58667 -0.56740 -0.56241 -0.52657 -0.52305 -0.49347 -0.47362 -0.45938 -0.44987 -0.43833 -0.43545 -0.41567 -0.41114 -0.40573 -0.39194 -0.39086 -0.38432 -0.38050 -0.37242 -0.36960 -0.36466 -0.35890 -0.35483 -0.34631 -0.33665 -0.33358 -0.33081 -0.32184 -0.31824 -0.31195 -0.30416 -0.29487 -0.25082 -0.24274 -0.23653 -0.21176 -0.19063 -0.18452 -0.17617 -0.06456 -0.03978 -0.00546 0.06084 0.06763 0.06904 0.07266 0.08094 0.09276 0.09625 0.09911 0.10440 0.10936 0.11561 0.11844 0.12168 0.12816 0.13247 0.13443 0.13836 0.14386 0.15008 0.15682 0.16310 0.16857 0.17157 0.17499 0.17946 0.18025 0.18503 0.18894 0.19097 0.19483 0.20057 0.20193 0.20806 0.21509 0.22301 0.22607 0.23293 0.23460 0.24619 0.25541 0.25990 0.26938 0.27214 0.27712 0.29032 0.29418 0.29586 0.30518 0.30669 0.30736 0.32120 0.32350 0.33456 0.33696 0.34325 0.35099 0.36165 0.37346 0.37808 0.38343 0.39218 0.39769 0.40431 0.40799 0.41528 0.42484 0.44196 0.44366 0.45311 0.46644 0.47166 0.47806 0.48465 0.50455 0.52049 0.52185 0.52716 0.54995 0.55684 0.58079 0.59874 0.61573 0.62681 0.65367 0.66278 0.69885 0.70539 0.72783 0.73027 0.77569 0.78279 0.79932 0.81633 0.82002 0.84122 0.86517 0.86839 0.87837 0.89645 0.90342 0.90785 0.91959 0.92876 0.93559 0.97450 0.98374 0.99822 1.00617 1.01427 1.02859 1.03638 1.04946 1.05473 1.06636 1.08868 1.09220 1.11764 1.12350 1.12759 1.13483 1.14172 1.16171 1.16529 1.17846 1.19380 1.21041 1.21632 1.22677 1.25247 1.29300 1.31013 1.36861 1.38940 1.44433 1.44861 1.48756 1.52855 1.53690 1.73574 22.38660 22.43412 22.47980 22.52444 22.54343 22.55362 22.56410 22.58845 22.62475 22.63047 22.64373 22.65585 22.69740 31.48623 31.49378 31.52791 31.54062 31.57281 41.59030 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 O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.263457 -0.123191 -0.166092 -0.157662 -0.104249 -0.013740 -0.458938 0.164781 0.061241 0.137148 -0.314724 -0.301741 -0.644492 -0.035882 0.125293 -0.682798 -0.681903 -0.629844 -0.761424 0.214340 0.233429 0.237556 0.185781 0.211221 0.184664 0.229291 0.266875 0.292669 0.228719 0.206858 0.214450 0.225291 0.210586 0.217474 0.236581 0.236093 0.284076 0.225988 0.282212 0.227519 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 O N N N N N C C C C C C C C C C C C C -0.263457 -0.123191 -0.166092 -0.157662 -0.104249 -0.013740 -0.011168 0.164781 0.061241 0.137148 0.108613 0.094145 0.144343 -0.035882 0.125293 -0.032771 -0.028552 0.126906 -0.025705 0.00000 -1.19340967e+00 -2.25599746e+00 -6.90428531e-01 2.38502251e+02 -8.73343968e+00 1.85730585e+02 1.17182852e+01 9.20409539e+00 1.27076859e+02 -12.2492 -7.0498 -4.5177 -0.0008 -0.0007 -0.0007 23.2214 36.0739 43.6860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2692 36.0427 43.6829 66.3279 72.0777 81.7881 92.9329 117.7779 134.9630 146.1170 169.2404 182.8798 186.0737 212.7942 227.4079 236.3350 241.8489 271.5643 284.8147 304.6070 313.4311 314.7883 358.7454 388.5363 395.6003 431.6810 457.1054 479.0388 519.1605 582.1658 610.8609 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