Gaussian 09 GINC-KIMIK2032 CBGUSER 000129953 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.6510999999998 0 1 AuxInfo=1/0/N:21,19,22,8,13,6,16,18,7,12,11,10,17,9,20,5,15,14,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3/rA:42ClOONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s9;s10;s2s11;s3s12;s13s15;s14;s17;s17;s1s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s12;s14;s13;s16;s2;s18;s19;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32497.inp" -scrdir="/scratch/" chk=000129953.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 20 14 37 15 40 5 11 30 6 7 23 8 24 25 9 26 27 10 28 29 10 12 13 14 31 32 15 33 16 35 17 34 16 36 18 19 20 38 21 39 22 22 41 42 1.721 1.4279 0.9724 1.3611 0.9727 1.4621 1.4549 1.0197 1.5299 1.5349 1.0995 1.529 1.0971 1.0985 1.5097 1.0981 1.0962 1.5079 1.0972 1.0967 1.4068 1.4034 1.4032 1.5307 1.0924 1.097 1.3944 1.0881 1.3946 1.0874 1.5116 1.0974 1.3916 1.0865 1.3849 1.385 1.3948 1.0865 1.3947 1.086 1.3948 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 15 5 5 11 4 4 4 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 10 8 8 9 4 4 4 14 14 31 9 9 15 10 10 16 2 2 2 11 11 17 3 3 12 13 13 15 14 14 18 17 17 20 17 17 21 1 1 18 19 19 22 20 20 21 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 40 11 30 30 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 12 12 9 13 13 14 31 32 31 32 32 15 33 33 16 35 35 11 17 34 17 34 34 12 16 16 15 36 36 18 19 19 20 38 38 21 39 39 18 22 22 22 41 41 21 42 42 107.3775 108.9355 110.7746 109.6013 109.8227 110.0737 110.3986 109.0968 109.9523 107.9239 109.3485 110.3327 110.9869 109.9921 108.9887 109.5859 106.8819 113.0767 110.6269 110.2366 107.7794 106.6328 108.2921 113.4546 109.1901 108.6471 107.9973 109.8555 107.5303 121.5263 119.009 119.4025 121.5685 118.9957 119.3781 109.7636 109.7155 111.0649 107.7129 109.903 108.6101 120.6355 119.5187 119.8457 120.6468 120.2161 119.1371 109.77 108.4173 107.0748 111.7808 109.7741 109.9007 120.0103 120.0297 119.9599 119.9576 119.6468 120.3956 119.2703 119.2904 121.4392 119.2803 121.1758 119.5351 119.2815 121.4274 119.2911 120.0507 119.9514 119.998 119.9959 120.0007 120.0034 120.005 120.815 119.1799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 37 37 37 40 40 11 11 11 30 30 30 5 5 5 30 30 30 4 4 4 7 7 7 23 23 23 4 4 4 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 26 26 27 27 6 6 28 28 29 29 7 7 12 12 7 7 10 10 8 8 9 9 4 4 4 31 31 31 32 32 32 9 9 33 33 10 10 35 35 2 2 11 11 34 34 3 3 12 12 14 14 19 19 14 14 18 18 17 17 38 38 17 17 39 39 1 1 18 18 19 19 41 41 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 15 15 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 17 34 12 16 6 7 23 6 7 23 14 31 32 14 31 32 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 12 10 12 10 12 9 13 9 13 9 13 8 13 8 13 15 33 15 33 16 35 16 35 2 17 34 2 17 34 2 17 34 3 16 3 16 15 36 15 36 18 19 18 19 18 19 13 36 13 36 20 38 20 38 21 39 21 39 1 22 1 22 22 41 22 41 21 42 21 42 20 42 20 42 -55.8205 -178.1827 63.2891 -0.0869 -179.9901 -178.86 59.5723 -60.614 -57.5213 -179.0891 60.7246 178.6922 -63.1318 56.9544 57.4842 175.6602 -64.2537 175.4627 54.545 -63.5242 -62.7041 176.3783 58.309 56.4966 -64.421 177.5098 169.7395 48.7408 -71.0074 48.0999 -72.8988 167.353 -70.2255 168.7758 49.0276 46.941 -73.5646 169.4317 169.0442 48.5387 -68.4651 -74.3141 165.1804 48.1766 -19.3413 163.5455 103.2573 -73.8558 -140.652 42.2348 -17.9599 164.8206 103.2177 -74.0018 -139.7793 43.0012 3.9641 -178.8267 -178.9338 -1.7247 178.4338 -1.4937 1.2583 -178.6692 178.519 -1.4884 1.2376 -178.7698 59.5519 179.8935 -57.8856 -59.8586 60.4831 -177.296 -178.018 -57.6763 64.5445 179.825 -0.2717 -0.2477 179.6556 -0.2512 179.7408 179.756 -0.252 63.8049 -116.2331 -57.3243 122.6377 -179.4726 0.4894 179.6648 -0.3271 -0.2384 179.7696 179.9481 -1.1394 -0.013 178.8994 -179.9531 0.0284 0.008 179.9895 -179.9624 0.0129 1.1071 -178.9177 -0.0028 179.9905 -179.9848 0.0086 179.9673 -0.0158 -0.008 -179.9911 0.0029 179.9863 -179.9905 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 12757 LenP2D= 39878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.44D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00224 0.00397 0.00626 0.00686 0.00809 0.01133 0.01297 0.01599 0.01639 0.02031 0.02095 0.02102 0.02104 0.02155 0.02156 0.02159 0.02161 0.02169 0.02177 0.02183 0.02185 0.02205 0.02215 0.02240 0.02258 0.02653 0.02761 0.03316 0.04098 0.04359 0.04920 0.04999 0.05295 0.05519 0.05621 0.05816 0.05906 0.06155 0.06236 0.07921 0.08047 0.08083 0.08902 0.09424 0.09489 0.10054 0.11744 0.12366 0.12980 0.14429 0.15256 0.15593 0.15989 0.15999 0.16000 0.16003 0.16114 0.16192 0.17206 0.17713 0.17952 0.19521 0.19928 0.21658 0.22059 0.22504 0.23497 0.23552 0.24094 0.24559 0.24804 0.24938 0.25014 0.26098 0.26245 0.27945 0.28537 0.28766 0.29174 0.30920 0.31234 0.31816 0.33730 0.33746 0.33862 0.33911 0.33988 0.34006 0.34048 0.34088 0.34300 0.34655 0.35053 0.35100 0.35164 0.35215 0.35242 0.35269 0.35294 0.36419 0.37390 0.40190 0.41625 0.42011 0.42469 0.43033 0.44196 0.44634 0.45435 0.45939 0.46151 0.46416 0.46717 0.47280 0.47948 0.50120 0.52440 0.52971 0.54686 RFO step: Lambda=-8.23113575D-08. 1 2 3 0.00190196 0.00000123 0.00000000 0.00000039 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.45913 2.75123 1.91346 2.66035 1.86958 2.81702 2.80516 1.94579 2.91601 2.92108 2.11038 2.91743 2.09574 2.09334 2.88479 2.09669 2.09115 2.88544 2.09818 2.09142 2.68621 2.67889 2.68143 2.96333 2.08583 2.09818 2.66776 2.07752 2.65804 2.07344 2.87328 2.10636 2.67162 2.06676 2.67566 2.67841 2.65589 2.06484 2.66932 2.07288 2.66123 2.67337 2.06989 2.06674 1.78602 1.93419 2.04728 1.93795 1.95298 1.91596 1.93210 1.93489 1.90150 1.88292 1.89543 1.92663 1.92458 1.89724 1.91080 1.92877 1.87516 1.96731 1.87459 1.93462 1.91445 1.91525 1.85370 1.97262 1.90081 1.91548 1.90352 1.91642 1.85090 2.11781 2.07824 2.08671 2.12089 2.09034 2.07163 1.88960 1.89095 1.98464 1.88809 1.92848 1.87962 2.10682 2.08095 2.09542 2.12931 2.07847 2.07540 1.87271 1.93211 1.92009 1.94407 1.89202 1.90237 2.14584 2.03903 2.09831 2.07357 2.12790 2.08172 2.09419 2.09989 2.08861 2.07252 2.07616 2.13425 2.10090 2.09307 2.08916 2.07263 2.06936 2.14119 2.10325 2.09784 2.08207 2.05982 2.10759 2.11573 -0.53973 -2.66441 1.51511 0.00913 -3.13362 -2.88095 1.30234 -0.80237 -0.60498 -2.70487 1.47360 -2.54969 -0.50588 1.58316 1.46451 -2.77486 -0.68583 3.03678 0.92319 -1.12822 -1.12805 3.04155 0.99014 0.92654 -1.18705 3.04473 2.99027 0.87958 -1.13837 0.88178 -1.22891 3.03633 -1.16488 3.00761 0.98967 0.82117 -1.29729 2.96676 2.94294 0.82448 -1.19465 -1.27819 2.88653 0.86740 -0.36707 2.80591 1.72071 -1.38949 -2.53233 0.64065 -0.29401 2.87533 1.82291 -1.29093 -2.43909 0.73025 0.06557 -3.10349 -3.10756 0.00657 3.10323 -0.03441 -0.00754 3.13800 3.11289 -0.02984 -0.00173 3.13872 0.73224 2.84941 -1.34081 -1.31341 0.80376 2.89673 2.91618 -1.24983 0.84314 -3.13925 0.00353 -0.00164 3.14114 -0.00226 3.13835 3.14047 -0.00211 0.32645 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0.00004 -0.00007 0.00011 0.00009 -0.00002 -0.00001 -0.00010 -0.00006 0.00004 0.00003 -0.00007 0.00005 0.00001 -0.00006 0.00014 0.00022 0.00017 -0.00027 -0.00008 -0.00017 0.00003 0.00004 -0.00007 0.00001 -0.00006 0.00005 -0.00002 -0.00001 0.00003 0.00008 -0.00012 0.00003 -0.00006 0.00003 0.00003 0.00009 0.00007 -0.00015 0.00001 0.00002 -0.00002 0.00010 -0.00008 -0.00002 0.00087 0.00098 0.00094 -0.00004 -0.00003 -0.00095 -0.00087 -0.00102 -0.00085 -0.00077 -0.00092 0.00164 0.00173 0.00170 0.00162 0.00172 0.00169 -0.00014 -0.00014 -0.00013 -0.00015 -0.00015 -0.00013 -0.00009 -0.00009 -0.00007 0.00012 0.00015 0.00004 0.00030 0.00033 0.00022 0.00025 0.00028 0.00017 -0.00018 -0.00022 -0.00022 -0.00017 -0.00022 -0.00022 -0.00018 -0.00023 -0.00023 -0.00022 -0.00027 -0.00020 -0.00024 -0.00025 -0.00029 0.00026 0.00023 0.00029 0.00027 0.00030 0.00027 -0.00005 -0.00002 -0.00001 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00124 -0.00105 -0.00147 -0.00140 -0.00121 -0.00163 -0.00126 -0.00107 -0.00149 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00053 -0.00068 -0.00067 -0.00082 -0.00029 -0.00044 0.00000 -0.00001 0.00001 0.00000 -0.00018 -0.00027 -0.00003 -0.00012 0.00023 0.00024 0.00007 0.00008 -0.00010 -0.00002 0.00000 0.00008 -0.00007 -0.00006 -0.00008 -0.00007 0.00010 0.00012 0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 3.45877 2.75084 1.91355 2.66022 1.86959 2.81714 2.80510 1.94579 2.91598 2.92104 2.11038 2.91744 2.09575 2.09334 2.88484 2.09670 2.09113 2.88544 2.09818 2.09142 2.68626 2.67883 2.68139 2.96382 2.08583 2.09812 2.66781 2.07753 2.65806 2.07345 2.87335 2.10637 2.67162 2.06676 2.67562 2.67843 2.65592 2.06487 2.66934 2.07288 2.66128 2.67333 2.06990 2.06676 1.78593 1.93425 2.04752 1.93779 1.95300 1.91577 1.93219 1.93492 1.90148 1.88295 1.89548 1.92664 1.92458 1.89723 1.91079 1.92879 1.87515 1.96718 1.87467 1.93474 1.91444 1.91519 1.85369 1.97260 1.90083 1.91548 1.90356 1.91640 1.85090 2.11781 2.07821 2.08674 2.12092 2.09037 2.07157 1.88971 1.89103 1.98462 1.88808 1.92837 1.87956 2.10686 2.08098 2.09534 2.12936 2.07848 2.07534 1.87285 1.93233 1.92025 1.94379 1.89194 1.90220 2.14587 2.03907 2.09824 2.07358 2.12784 2.08177 2.09417 2.09988 2.08864 2.07260 2.07603 2.13429 2.10083 2.09310 2.08919 2.07271 2.06942 2.14103 2.10326 2.09786 2.08204 2.05992 2.10751 2.11572 -0.53887 -2.66343 1.51605 0.00909 -3.13365 -2.88191 1.30147 -0.80339 -0.60583 -2.70564 1.47269 -2.54806 -0.50415 1.58486 1.46613 -2.77314 -0.68414 3.03664 0.92305 -1.12834 -1.12820 3.04140 0.99001 0.92645 -1.18713 3.04466 2.99040 0.87973 -1.13833 0.88209 -1.22858 3.03655 -1.16463 3.00789 0.98984 0.82099 -1.29751 2.96654 2.94276 0.82426 -1.19487 -1.27838 2.88631 0.86717 -0.36730 2.80564 1.72051 -1.38974 -2.53258 0.64036 -0.29375 2.87557 1.82321 -1.29066 -2.43879 0.73053 0.06552 -3.10351 -3.10757 0.00659 3.10326 -0.03437 -0.00755 3.13800 3.11290 -0.02981 -0.00175 3.13872 0.73099 2.84836 -1.34228 -1.31482 0.80255 2.89510 2.91492 -1.25090 0.84165 -3.13926 0.00352 -0.00165 3.14112 -0.00225 3.13837 3.14046 -0.00211 0.32592 -2.84989 -1.75639 1.35098 2.44034 -0.73548 -3.13910 0.00344 0.00138 -3.13926 3.09452 -0.07090 -0.01307 3.10469 -3.09354 0.05990 0.01394 -3.11580 3.13982 0.00405 0.02290 -3.11287 -0.00553 -3.13962 3.12424 -0.00985 -3.13153 0.00068 0.00425 3.13646 -0.00349 -3.13566 3.13066 -0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.007834 0.001902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333392e-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 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 20 14 37 15 40 5 11 30 6 7 23 8 24 25 9 26 27 10 28 29 10 12 13 14 31 32 15 33 16 35 17 34 16 36 18 19 20 38 21 39 22 22 41 42 1.8305 1.4559 1.0126 1.4078 0.9893 1.4907 1.4844 1.0297 1.5431 1.5458 1.1168 1.5438 1.109 1.1078 1.5266 1.1095 1.1066 1.5269 1.1103 1.1067 1.4215 1.4176 1.419 1.5681 1.1038 1.1103 1.4117 1.0994 1.4066 1.0972 1.5205 1.1146 1.4138 1.0937 1.4159 1.4174 1.4054 1.0927 1.4125 1.0969 1.4083 1.4147 1.0953 1.0937 -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 = 0.0001|-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 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 A75 A76 A77 14 15 5 5 11 4 4 4 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 10 8 8 9 4 4 4 14 14 31 9 9 15 10 10 16 2 2 2 11 11 17 3 3 12 13 13 15 14 14 18 17 17 20 17 17 21 1 1 18 19 19 22 20 20 21 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 40 11 30 30 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 12 12 9 13 13 14 31 32 31 32 32 15 33 33 16 35 35 11 17 34 17 34 34 12 16 16 15 36 36 18 19 19 20 38 38 21 39 39 18 22 22 22 41 41 21 42 42 102.3312 110.8207 117.3006 111.0364 111.8973 109.7763 110.7011 110.8613 108.948 107.8835 108.6003 110.3881 110.2702 108.7036 109.4808 110.5106 107.4389 112.7185 107.4059 110.8455 109.6896 109.7359 106.209 113.0227 108.9085 109.7491 109.0638 109.8026 106.0487 121.3418 119.0742 119.5598 121.518 119.7675 118.6958 108.2661 108.3433 113.7116 108.1797 110.4935 107.6941 120.7116 119.2294 120.0586 122.0005 119.0878 118.9117 107.2984 110.7017 110.0129 111.3867 108.4047 108.9977 122.9476 116.828 120.2244 118.8066 121.9197 119.2737 119.9881 120.3147 119.6686 118.7466 118.9549 122.2838 120.3725 119.9239 119.7002 118.7529 118.5653 122.681 120.5074 120.1975 119.2938 118.0191 120.7561 121.2226 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 37 37 37 40 40 11 11 11 30 30 30 5 5 5 30 30 30 4 4 4 7 7 7 23 23 23 4 4 4 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 26 26 27 27 6 6 28 28 29 29 7 7 12 12 7 7 10 10 8 8 9 9 4 4 4 31 31 31 32 32 32 9 9 33 33 10 10 35 35 2 2 11 11 34 34 3 3 12 12 14 14 19 19 14 14 18 18 17 17 38 38 17 17 39 39 1 1 18 18 19 19 41 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 14 15 15 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 17 34 12 16 6 7 23 6 7 23 14 31 32 14 31 32 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 12 10 12 10 12 9 13 9 13 9 13 8 13 8 13 15 33 15 33 16 35 16 35 2 17 34 2 17 34 2 17 34 3 16 3 16 15 36 15 36 18 19 18 19 18 19 13 36 13 36 20 38 20 38 21 39 21 39 1 22 1 22 22 41 22 41 21 42 21 42 20 42 20 -30.9245 -152.6595 86.8095 0.523 -179.543 -165.0666 74.6188 -45.9725 -34.6628 -154.9774 84.4313 -146.0866 -28.9846 90.7083 83.9102 -158.9878 -39.2949 173.9946 52.895 -64.642 -64.6322 174.2681 56.7311 53.0869 -68.0128 174.4503 171.3301 50.3962 -65.2236 50.5225 -70.4114 173.9688 -66.7427 172.3235 56.7036 47.0494 -74.3293 169.983 168.6178 47.2391 -68.4486 -73.2352 165.3861 49.6984 -21.0318 160.7666 98.5895 -79.6121 -145.0921 36.7063 -16.8457 164.7444 104.4453 -73.9647 -139.7496 41.8405 3.7568 -177.8167 -178.0502 0.3763 177.8021 -1.9718 -0.4321 179.794 178.3556 -1.7096 -0.0992 179.8356 41.9541 163.2593 -76.8225 -75.2531 46.0521 165.9703 167.0849 -71.6099 48.3083 -179.866 0.2021 -0.094 179.9741 -0.1292 179.8142 179.9358 -0.1207 18.7041 -163.2478 -100.5956 77.4526 139.8375 -42.1143 -179.8574 0.1976 0.0785 -179.8664 177.3133 -4.047 -0.7475 177.8922 -177.2598 3.4185 0.7945 -178.5271 179.9041 0.2334 1.3121 -178.3586 -0.3129 -179.8832 179.0102 -0.5601 -179.4291 0.0323 0.2421 179.7036 -0.2014 -179.6603 179.3727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 AuxInfo=1/0/N:21,19,22,8,13,6,16,18,7,12,11,10,17,9,20,5,15,14,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3/rA:42ClOONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s9;s10;s2s11;s3s12;s13s15;s14;s17;s17;s1s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s12;s14;s13;s16;s2;s18;s19;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.464924 0.000000 9.530394 9.131801 0.000000 6.853588 2.845028 7.352095 0.000000 7.505926 4.202837 6.174139 1.462053 0.000000 8.950160 5.108460 6.466653 2.452250 1.529869 0.000000 6.968203 4.541560 4.896396 2.461309 1.534940 2.509814 0.000000 9.831470 6.521432 5.673127 3.799411 2.510761 1.528999 2.986952 0.000000 8.096446 6.035155 3.671419 3.808237 2.540046 2.888785 1.509702 2.544419 0.000000 9.398354 6.830801 4.165907 4.295644 2.888168 2.539121 2.545443 1.507947 1.406781 0.000000 5.503122 2.420889 7.533538 1.454945 2.400723 3.753670 2.872930 4.909442 4.325028 5.122036 0.000000 8.045812 6.856652 2.386505 4.965867 3.823538 4.283642 2.510699 3.822428 1.403387 2.426318 5.214995 0.000000 10.474284 8.206120 3.655778 5.698292 4.281450 3.823406 3.823394 2.508853 2.425870 1.403218 6.483755 2.784382 0.000000 5.199805 1.427909 8.935982 2.442576 3.753277 4.893006 4.281979 6.213896 5.774270 6.552150 1.530734 6.634637 7.934654 0.000000 9.284672 8.222131 1.361112 6.214080 4.957423 5.143182 3.801253 4.312052 2.430659 2.804818 6.555185 1.394376 2.412434 7.999013 0.000000 10.424833 8.818637 2.384344 6.520665 5.140990 4.958837 4.313443 3.799678 2.804481 2.430852 7.098293 2.412258 1.394611 8.570247 1.391623 0.000000 3.985591 2.384864 9.462681 3.789970 4.919058 6.218571 5.199790 7.425967 6.653571 7.589944 2.518945 7.301630 8.923061 1.511566 8.677466 9.404341 0.000000 2.703951 2.969584 8.938222 4.390266 5.308519 6.698517 5.182368 7.786055 6.561155 7.683442 3.037259 6.954510 8.940458 2.499938 8.322937 9.221928 1.384873 0.000000 4.510653 3.422320 10.665439 4.781340 5.929114 7.179931 6.395098 8.388186 7.820640 8.672332 3.596316 8.512907 10.005912 2.500293 9.866121 10.542767 1.384989 2.415976 0.000000 1.720993 4.258023 9.734604 5.741397 6.591415 8.024890 6.389345 9.045019 7.685462 8.860646 4.342565 7.929379 10.061680 3.781690 9.254273 10.237547 2.398486 1.394788 2.789661 0.000000 3.999623 4.585182 11.341202 6.045653 7.100738 8.430869 7.407020 9.568227 8.785213 9.730620 4.750390 9.326289 11.019250 3.781872 10.663535 11.441747 2.398525 2.789699 1.394699 2.416002 0.000000 2.702624 4.922680 10.914562 6.449882 7.386914 8.803589 7.404513 9.862873 8.725341 9.815069 5.052542 9.065422 11.044600 4.281026 10.385618 11.302296 2.769460 2.415826 2.415808 1.394796 1.394893 0.000000 7.642401 4.807793 6.313187 2.097213 1.099484 2.141188 2.164066 2.692927 2.869699 3.092835 2.647335 4.073286 4.372271 4.049778 5.111810 5.233165 5.051107 5.500414 5.900710 6.678256 7.011623 7.352086 0.000000 9.469634 5.262719 7.501824 2.679894 2.178593 1.097063 3.473663 2.152436 3.937495 3.462449 4.041656 5.340035 4.643958 4.980546 6.164016 5.875652 6.371185 7.054811 7.172286 8.383027 8.482085 9.020118 2.516164 0.000000 9.068467 4.966588 6.568058 2.735383 2.167104 1.098501 2.735606 2.161160 3.145748 2.906509 4.084724 4.433232 4.110107 5.063568 5.292470 5.161253 6.440911 6.848895 7.493031 8.213893 8.758161 9.075596 3.058183 1.763573 0.000000 6.871521 4.178357 5.150436 2.643534 2.179351 2.868344 1.098147 3.546524 2.120756 3.125080 3.107220 2.874842 4.332356 4.271436 4.154047 4.744682 5.231677 5.124616 6.522129 6.373427 7.542990 7.479134 3.074104 3.834350 2.658120 0.000000 6.083259 4.512098 4.902949 2.809427 2.172986 3.456503 1.096249 3.888165 2.104379 3.322376 2.639886 2.640257 4.472720 4.067825 3.996967 4.742084 4.693994 4.502924 5.881043 5.592397 6.751692 6.627902 2.434331 4.314543 3.783924 1.778587 0.000000 10.099849 6.969778 6.081246 4.138035 2.855343 2.155146 3.546912 1.097227 3.125978 2.121376 5.129578 4.334498 2.876785 6.453562 4.747332 4.156755 7.597826 8.039672 8.432311 9.241514 9.585035 9.951071 2.599507 2.402867 3.052316 4.310677 4.253603 0.000000 10.793245 7.204745 6.128503 4.589959 3.447119 2.147773 3.895832 1.096710 3.352165 2.144782 5.821157 4.512811 2.697315 7.032403 4.793563 4.054592 8.321997 8.713251 9.285166 10.006331 10.508073 10.834008 3.731478 2.523300 2.402012 4.259204 4.871905 1.769631 0.000000 7.484746 3.138486 8.183592 1.019675 2.043917 2.632560 3.350771 4.025294 4.564274 4.816717 2.040292 5.809025 6.197200 2.623825 6.989978 7.154612 4.034378 4.895305 4.784084 6.210551 6.123219 6.733165 2.389207 2.421944 3.026933 3.597533 3.724892 4.206816 4.726821 0.000000 4.877770 2.643555 6.849826 2.093483 2.672231 4.082215 2.507496 5.095603 3.957162 4.996477 1.092436 4.611034 6.296461 2.134035 5.994925 6.717565 2.736705 2.720148 4.011506 4.005957 4.973988 4.971715 3.051019 4.613544 4.278587 2.587890 2.042547 5.439002 6.021220 2.941224 0.000000 5.626606 3.367321 7.598974 2.113705 2.645196 4.062206 3.222076 5.016074 4.497232 5.228896 1.097043 5.356603 6.529841 2.165641 6.632054 7.137615 2.749999 3.315092 3.548211 4.424786 4.602035 4.967199 2.415692 4.271891 4.636373 3.759564 2.804932 5.007846 6.010112 2.435818 1.778155 0.000000 7.170322 6.580068 2.627169 5.083615 4.171799 4.902143 2.697752 4.699465 2.158271 3.411217 5.063857 1.088078 3.872440 6.392553 2.153673 3.397257 6.876976 6.346785 8.120464 7.221253 8.820832 8.420733 4.456001 5.955028 4.993909 2.892784 2.472012 5.209206 5.449224 6.013854 4.279702 5.244651 0.000000 6.093544 2.040463 9.674420 2.677507 4.036353 4.988012 4.889387 6.355175 6.331180 6.921508 2.164286 7.329082 8.315116 1.097427 8.652093 9.086574 2.149066 3.403274 2.568766 4.547121 3.961321 4.767689 4.219717 4.831659 5.235524 4.968347 4.798309 6.490276 7.117706 2.418679 3.047767 2.528357 7.207152 0.000000 11.471617 8.927443 4.527133 6.315435 4.909406 4.182425 4.706808 2.708292 3.414954 2.165038 7.224361 3.871720 1.087431 8.646132 3.391963 2.145754 9.710208 9.829764 10.739264 10.980782 11.801907 11.912504 4.940683 4.817593 4.489936 5.213093 5.419546 2.907041 2.541254 6.679173 7.152546 7.240464 4.959771 8.921252 0.000000 11.387754 9.900640 2.633598 7.587899 6.194271 5.922101 5.399928 4.658772 3.890934 3.411336 8.177583 3.399902 2.150449 9.654224 2.155715 1.086492 10.477708 10.274609 11.607224 11.260214 12.488107 12.328211 6.244118 6.786712 6.109688 5.808315 5.806725 4.934454 4.757343 8.193459 7.795937 8.188189 4.298136 10.159723 2.461527 0.000000 6.338645 0.972375 8.936237 2.417714 3.771190 4.437327 4.246536 5.904861 5.684197 6.334147 2.536601 6.624373 7.709833 1.952898 7.943011 8.418778 3.224943 3.847331 4.217460 5.179291 5.459778 5.859002 4.503287 4.544597 4.192132 3.825370 4.451627 6.417512 6.492257 2.645510 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-9.3175 12.4935 -3.1761 -2.5444 11.8027 6.0062 -12.6658 -69.0738 -9.6104 35.9343 -95.1975 -79.0522 33.2475 -19.1789 -0.5472 2.0219 -12346.6887 -2675.4853 -478.1044 -84.3718 331.5767 403.4193 -9.3800 64.7459 -45.2819 -2715.4830 -2264.5982 -546.5746 33.7603 67.9802 93.1848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 AuxInfo=1/0/N:21,19,22,8,13,6,16,18,7,12,11,10,17,9,20,5,15,14,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3/rA:42ClOONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s9;s10;s2s11;s3s12;s13s15;s14;s17;s17;s1s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s12;s14;s13;s16;s2;s18;s19;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.300109 0.000000 9.655252 8.310522 0.000000 7.195094 2.662234 7.502449 0.000000 7.841383 3.790963 6.283004 1.490704 0.000000 9.242424 4.764139 6.575829 2.481915 1.543085 0.000000 7.194433 3.785684 5.015139 2.498139 1.545770 2.513871 0.000000 10.146012 6.093390 5.772255 3.844924 2.534639 1.543835 3.014944 0.000000 8.298210 5.273464 3.765467 3.859712 2.557824 2.906928 1.526565 2.573204 0.000000 9.646451 6.202091 4.246718 4.350839 2.910637 2.561005 2.570685 1.526910 1.421484 0.000000 6.116786 2.436458 7.980593 1.484426 2.540787 3.847813 3.194736 5.046491 4.627989 5.356400 0.000000 8.166225 5.990216 2.477220 5.026346 3.848863 4.318359 2.538353 3.865740 1.417607 2.453254 5.564701 0.000000 10.697379 7.546356 3.691870 5.769053 4.319788 3.866670 3.857992 2.548775 2.443568 1.418953 6.737451 2.802193 0.000000 5.331020 1.455886 8.870340 2.474214 3.784164 4.930404 4.159349 6.268464 5.680924 6.530864 1.568128 6.491807 7.918236 0.000000 9.399192 7.376019 1.407795 6.291873 4.999428 5.194219 3.845302 4.366198 2.459006 2.839964 6.904497 1.411717 2.427665 7.887006 0.000000 10.608102 8.071367 2.403558 6.613917 5.199080 5.020859 4.373072 3.857575 2.847387 2.471275 7.420752 2.449696 1.406575 8.526421 1.413759 0.000000 4.111385 2.448776 9.351895 3.809292 4.932300 6.245570 5.074754 7.464830 6.541539 7.549232 2.551429 7.125602 8.880923 1.520475 8.527655 9.328553 0.000000 2.793031 2.778112 8.960510 4.598817 5.506078 6.865967 5.241805 7.972725 6.614214 7.797623 3.483464 6.932486 9.042024 2.543362 8.315813 9.288037 1.415901 0.000000 4.623906 3.756134 10.413808 4.666851 5.800923 7.111869 6.153025 8.312224 7.582655 8.507445 3.276605 8.205306 9.838893 2.548776 9.581176 10.334867 1.417355 2.449564 0.000000 1.830495 4.177189 9.697132 5.895745 6.731241 8.152969 6.410610 9.184880 7.692948 8.926352 4.660152 7.858189 10.111813 3.824570 9.192697 10.249468 2.427781 1.405438 2.793440 0.000000 4.104991 4.891239 11.046373 5.963459 6.984892 8.371102 7.178512 9.488856 8.541031 9.555967 4.527084 8.997804 10.831539 3.848107 10.346967 11.204664 2.455351 2.832484 1.412543 2.419981 0.000000 2.792692 5.078661 10.721916 6.505482 7.408817 8.851924 7.305739 9.900266 8.603753 9.759974 5.118848 8.851928 10.969923 4.367081 10.178593 11.176395 2.847359 2.468979 2.454687 1.408260 1.414686 0.000000 8.094402 4.538803 6.362499 2.157550 1.116763 2.164864 2.176648 2.692832 2.851993 3.071399 2.741635 4.051685 4.363095 4.227177 5.099944 5.237103 5.188705 5.829340 5.849348 6.924956 6.954491 7.449873 0.000000 9.806836 5.125065 7.623448 2.683721 2.190159 1.109019 3.485353 2.180670 3.969498 3.500446 4.014945 5.386888 4.708340 5.088517 6.230404 5.955550 6.463053 7.275189 7.172984 8.562468 8.489537 9.130970 2.556935 0.000000 9.232761 4.524652 6.674365 2.753345 2.168988 1.107750 2.704905 2.192936 3.148350 2.933723 4.206991 4.457264 4.160305 4.990085 5.339737 5.226313 6.371366 6.892109 7.374741 8.239126 8.654534 9.054829 3.077908 1.787003 0.000000 7.035736 3.288814 5.347845 2.639196 2.155578 2.805919 1.109519 3.531946 2.168586 3.148400 3.452792 2.977228 4.373673 4.031019 4.260332 4.838283 5.030221 5.092747 6.255957 6.344454 7.312713 7.366241 3.074479 3.769269 2.542456 0.000000 6.274546 3.637185 5.054744 2.808725 2.198029 3.486835 1.106590 3.972443 2.166987 3.405947 2.956132 2.693378 4.569501 3.870083 4.079375 4.857403 4.482561 4.498008 5.536181 5.545676 6.419227 6.437243 2.501694 4.351340 3.752761 1.772294 0.000000 10.515207 6.643770 6.197724 4.179881 2.886906 2.174206 3.603377 1.110310 3.183560 2.161415 5.213018 4.401629 2.938260 6.588518 4.824141 4.235110 7.713285 8.319422 8.402981 9.463583 9.547310 10.048591 2.605605 2.423625 3.088872 4.325234 4.386508 0.000000 11.084144 6.817873 6.224341 4.654880 3.489032 2.182422 3.932512 1.106731 3.387412 2.168249 5.966700 4.564990 2.735569 7.093286 4.852302 4.108985 8.369784 8.887573 9.242866 10.142133 10.462197 10.888418 3.750432 2.571260 2.465919 4.248122 4.956214 1.771176 0.000000 7.989165 3.214078 8.315587 1.029668 2.093889 2.532267 3.365296 3.996967 4.585790 4.818420 2.098524 5.853476 6.217831 2.897869 7.044467 7.208653 4.320081 5.291083 5.002922 6.583015 6.371495 7.075173 2.629930 2.302178 2.806654 3.458758 3.801108 4.253447 4.660664 0.000000 5.575311 2.791191 7.202504 2.110242 2.598499 4.104130 2.795042 5.061251 4.147923 5.070346 1.103774 4.878920 6.374997 2.181144 6.228365 6.884185 2.670070 3.227480 3.472406 4.290002 4.491592 4.850509 2.645094 4.496930 4.513528 3.221539 2.216747 5.216603 6.070546 2.964617 0.000000 6.650970 3.397503 8.690042 2.182170 3.107698 4.309265 4.022311 5.437945 5.331230 5.906266 1.110307 6.312056 7.259444 2.216062 7.591457 8.015168 2.909240 4.056250 3.137233 5.047677 4.370809 5.210622 2.966136 4.245104 4.847513 4.437302 3.781041 5.390627 6.363886 2.408696 1.787753 0.000000 7.227011 5.647010 2.737705 5.137086 4.192860 4.937054 2.722467 4.747451 2.177218 3.445947 5.438310 1.099377 3.901569 6.192462 2.180901 3.445706 6.634616 6.253710 7.747631 7.080469 8.423648 8.133408 4.434357 5.998201 5.014725 3.019361 2.487709 5.278958 5.509958 6.066787 4.633699 6.250175 0.000000 6.125211 2.114889 9.818152 2.848790 4.309824 5.235833 4.952944 6.675389 6.460590 7.153883 2.192066 7.394121 8.567148 1.114637 8.766631 9.297196 2.158161 3.362076 2.729115 4.528972 4.106454 4.860628 4.748570 5.172331 5.271355 4.791853 4.818583 6.957686 7.413587 2.874156 3.081874 2.463215 7.182689 0.000000 11.723078 8.337078 4.563743 6.381967 4.946435 4.219559 4.741594 2.735333 3.436269 2.175104 7.439864 3.899406 1.097216 8.663785 3.419372 2.162083 9.704939 9.963015 10.614313 11.064070 11.656634 11.878121 4.935734 4.877776 4.539631 5.238699 5.523414 2.953174 2.558803 6.685542 7.178885 7.876928 4.998783 9.222137 0.000000 11.550357 9.152376 2.601529 7.692975 6.265847 6.003887 5.466338 4.739395 3.940942 3.468981 8.504401 3.434645 2.191194 9.619323 2.169559 1.093682 10.405508 10.334865 11.403129 11.262539 12.247067 12.192125 6.261980 6.890472 6.195493 5.906404 5.927200 5.036407 4.836595 8.260804 7.955486 9.075351 4.340330 10.389412 2.515506 0.000000 6.133994 1.012561 7.779028 1.946528 2.980986 3.804849 3.073991 5.155530 4.533933 5.341274 2.291711 5.395792 6.699151 1.942818 6.744073 7.317445 3.222337 3.642913 4.455057 5.047105 5.669649 5.932054 3.862297 4.203297 3.514530 2.530517 3.191550 5.760847 5.835004 2.514019 2.716388 3.312487 5.215506 2.485428 7.440470 8.397488 0.000000 2.949416 2.377613 8.295518 4.451942 5.243265 6.522980 4.749020 7.594605 6.074667 7.309913 3.629309 6.313436 8.514723 2.729963 7.686300 8.697733 2.167182 1.092668 3.433341 2.193087 3.924777 3.465080 5.725418 7.053547 6.414375 4.429406 4.066522 8.068756 8.457491 5.226147 3.314288 4.437706 5.597031 3.646117 9.465022 9.732999 3.190459 0.000000 5.720649 4.133941 10.894207 4.588254 5.787605 6.984037 6.404892 8.221506 7.830818 8.603729 3.282700 8.603688 9.961388 2.756679 9.960813 10.586949 2.182492 3.443863 1.096919 3.890243 2.175751 3.444857 5.767850 6.877093 7.314645 6.565384 5.919067 8.227116 9.115387 4.711663 3.733724 2.838478 8.270127 2.566959 10.649925 11.657768 4.685867 4.337717 0.000000 8.871388 7.972769 0.989340 7.447402 6.355605 6.840450 4.971392 6.229602 3.949080 4.716529 7.782157 2.540594 4.411268 8.557617 1.987662 3.244680 8.909099 8.392450 9.984977 9.044615 10.529835 10.101333 6.470632 7.910592 6.905104 5.240718 4.829613 6.684938 6.779406 8.332046 6.936339 8.533569 2.377052 9.558189 5.368034 3.573322 7.546154 7.710992 10.548948 0.000000 4.964494 5.873085 11.940558 6.743553 7.764862 9.127351 8.074349 10.230582 9.414065 10.368777 5.297403 9.903215 11.639984 4.726712 11.230655 12.047999 3.448175 3.927799 2.179791 3.414174 1.095340 2.171973 7.635642 9.156282 9.478807 8.274762 7.326594 10.199823 11.208473 7.057165 5.319121 4.946682 9.362411 4.828251 12.428198 13.081468 6.614807 5.020014 2.506985 11.442226 0.000000 2.920205 6.137135 11.388434 7.570882 8.422329 9.888167 8.261131 10.888521 9.501089 10.687439 6.172011 9.652450 11.854044 5.460626 10.939382 11.986898 3.940952 3.455377 3.451822 2.180495 2.191229 1.093672 8.414718 10.182765 10.107877 8.344150 7.341689 11.010753 11.894647 8.151811 5.842809 6.220068 8.880325 5.936420 12.781600 12.975517 6.999057 4.365580 4.355588 10.719450 2.517623 0.000000 0.3943655 0.1022107 0.0853246 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 12767 LenP2D= 39790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.03D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1361.44797490301 -1361.56234665048 -0.114371747473 -1361.84413986727 -0.281793216785 -1361.85323305548 -0.009093188212 -1361.86912374297 -0.015890687487 -1361.87028522404 -0.001161481075 -1361.87032554460 -0.000040320560 -1361.87033209464 -0.000006550041 -1361.87028317581 0.000048918835 -1361.87028312760 0.000000048211 -1361.87028342292 -0.000000295324 -1361.87028367187 -0.000000248948 -1361.87028367937 -0.000000007501 -1361.87028367967 -0.000000000303 -1361.87028367973 -0.000000000061 -1361.87028367971 0.000000000027 -1361.87028368 16 1.357549923119e+03 -6.777633147084e+03 2.266499141211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.61924827e-02 -1.06355488e+00 -9.70132927e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002212576 0.044499154 0.013306563 -0.015205759 0.009242209 0.024208788 0.023344716 0.024218824 -0.000845444 -0.000815650 0.000514416 0.011964079 0.009629239 -0.004522923 0.013116130 0.003487045 0.001569943 0.000467023 0.005622764 0.002757707 -0.007148349 -0.001031454 -0.002551885 0.001076501 0.000242583 -0.002303469 0.002996106 -0.000316081 -0.007294646 -0.002233055 -0.013566576 -0.003113427 0.000201631 -0.007294104 -0.006327156 -0.000588384 -0.000070778 0.002773227 0.001151145 -0.000620137 0.004976873 -0.009685462 -0.010450713 -0.013937549 0.000418397 0.019285095 -0.002916277 -0.004778590 0.019837428 -0.023225785 0.005293891 0.003720745 0.017011831 0.007191484 -0.011242255 -0.006765320 -0.009478763 -0.000707492 -0.031204404 -0.008705637 -0.006721759 -0.003190025 -0.005228312 -0.013511589 0.007954447 -0.005870398 0.003685565 0.004297633 -0.013373020 -0.003874077 -0.006418202 -0.002351262 -0.002289833 0.001434553 0.005685292 -0.006213545 -0.003228386 0.005619656 -0.005430100 0.004002311 0.000450226 0.000863557 -0.004278869 -0.007643178 0.005827074 -0.003691199 -0.000147823 -0.001723976 -0.011439255 -0.003085691 0.000780515 0.004415644 0.002109974 -0.002931932 0.005529652 -0.013048050 -0.006152491 0.005475353 0.001687983 -0.002418416 -0.007643862 -0.012055873 0.003713981 -0.004619962 -0.001046798 0.004546424 0.004457721 -0.000225828 0.017655929 -0.007519392 0.006723999 0.003780280 0.000280945 0.003678636 0.001572910 -0.006644694 -0.000168066 -0.008753027 0.012850947 0.003782585 -0.005381011 -0.000608311 -0.003123279 -0.003085670 0.005181606 -0.000298826 0.044499154 0.009362136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1361.89826279655 -1361.89829761751 -0.000034820957 -1361.89845562545 -0.000158007947 -1361.89845010584 0.000005519616 -1361.89845694268 -0.000006836844 -1361.89845696891 -0.000000026230 -1361.89845705781 -0.000000088895 -1361.89845705903 -0.000000001224 -1361.89845705910 -0.000000000069 -1361.89845705911 -0.000000000015 -1361.89845706 10 1.356036678345e+03 -6.740557765640e+03 2.248943813265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695290 -18.792001 -18.742828 -14.011141 -9.967088 -9.963514 -9.957011 -9.945612 -9.938218 -9.923170 -9.919449 -9.917899 -9.917161 -9.913203 -9.910316 -9.910261 -9.909141 -9.908701 -9.906692 -9.906447 -9.906024 -9.902670 -9.174326 -6.999989 -6.986448 -6.986059 -0.968993 -0.923088 -0.843896 -0.804520 -0.787568 -0.758870 -0.738791 -0.705595 -0.702220 -0.677932 -0.667854 -0.654509 -0.639967 -0.592307 -0.570270 -0.556884 -0.552284 -0.548475 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22.688611 22.704618 22.723870 22.773969 22.795023 31.516303 41.518906 41.554647 217.715768 137.016898 29.117007 29.117855 22.048754 15.957020 15.956420 15.958895 15.959814 15.957655 15.954649 15.954773 15.955850 15.955197 15.954901 15.953600 15.954531 15.957198 15.956799 15.953409 15.955559 15.954666 15.954522 21.398059 20.479164 20.497382 20.497500 2.581942 2.399199 1.798170 1.851664 1.505041 2.267507 1.515391 1.653447 1.543845 1.661542 1.940936 1.629334 1.664218 1.539486 1.604711 1.416374 1.452011 1.553995 1.596335 1.557727 1.403649 1.172887 1.253681 1.113069 1.454609 1.317710 1.261958 1.501265 1.332632 1.405196 1.385671 1.205857 1.360291 1.470151 1.433101 1.122197 1.389198 1.275811 1.158902 1.341362 1.360580 1.539960 1.673291 1.698902 1.463983 1.372252 1.614125 1.545343 1.768349 1.492791 2.039741 2.367275 1.275189 1.183218 1.793159 1.898009 1.846788 1.615235 1.471523 1.493170 1.369593 1.608132 2.661150 1.452341 1.370575 1.467441 1.287489 1.264308 1.258079 1.507566 1.465499 1.495072 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2.942457 2.985427 2.938881 2.978201 2.846968 3.008833 2.725637 3.010161 3.163888 2.706973 2.855338 2.719510 2.757680 2.624570 3.320787 2.800139 2.838230 2.733451 2.635633 2.844988 2.915986 2.679363 2.955835 2.759272 2.890347 2.922345 2.894543 2.932040 2.972283 3.016285 3.607023 5.072851 4.958567 16.519576 16.516566 16.580106 34.858780 57.408153 57.408902 57.412989 57.412301 57.407177 57.409405 57.403443 57.408316 57.406042 57.395050 57.388763 57.379496 57.398714 57.399758 57.393116 57.391095 57.383130 57.385543 80.070757 105.845697 105.847132 561.918945 1.356036678345D+03 PT5748.500S Tue Jul 4 23:45:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.013894 -0.434149 -0.413957 -0.307856 -0.046866 -0.490750 -0.590063 -0.570490 0.321531 0.283454 -0.424381 -0.626103 -0.379940 -0.300938 0.321684 -0.392635 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0.02710 0.02252 0.43466 0.23749 -0.00468 0.82209 0.28862 0.74003 -0.44800 0.18208 0.60497 0.49174 -0.43644 -0.36286 0.95066 -0.08123 0.23861 -0.74542 0.88201 0.27328 -0.03768 -0.22079 0.05146 -0.78157 0.31306 0.92988 -0.37914 -0.14623 0.36253 -2.83074 1.86431 -1.53593 0.75245 0.10636 -0.21234 0.41729 -0.42955 0.57147 2.19377 -0.22699 -0.22704 0.00553 0.09541 -0.00060 -0.09109 0.06110 -0.28171 -0.09752 0.06456 0.08284 -0.07939 -0.02933 -0.05480 -0.06267 0.02507 -0.04169 -0.04993 0.04585 0.00586 0.03433 0.01566 -0.00273 0.00030 -0.06670 -0.00136 0.00307 0.00020 0.00162 -0.05758 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22403 0.97454 1.01046 1.08662 0.92970 1.80292 1.78557 1.79911 0.22758 0.22876 0.22792 0.92232 0.70328 0.87335 0.97988 0.64497 0.91060 1.13234 0.85945 0.94179 0.93062 1.07359 1.27866 1.08716 0.29540 0.49869 0.37612 1.13231 0.85944 0.94857 0.89946 1.15485 0.99411 1.30434 0.37528 0.24796 0.52008 1.15934 0.83101 0.82128 0.81216 0.90596 0.95693 1.18219 0.12354 0.16024 0.47370 1.17439 0.81413 0.72989 0.55777 0.78960 0.87536 0.91156 -0.02484 0.04359 0.15716 1.17428 0.81419 0.72056 0.64920 0.86100 0.88745 0.91540 0.09392 0.16092 0.20339 1.17425 0.81407 0.72217 0.67051 0.87767 0.89026 0.91378 0.13633 0.15216 0.20649 1.17425 0.81418 0.72116 0.65940 0.88591 0.87604 0.91555 0.17015 0.13788 0.20188 1.17439 0.81385 0.75190 0.43371 0.89401 0.91288 0.77416 -0.11665 -0.16153 0.17322 1.17435 0.81390 0.74793 0.43197 0.91147 0.88921 0.79512 -0.18243 -0.06210 0.19302 1.17435 0.81417 0.73276 0.64209 0.81790 0.92177 0.88701 0.04854 0.23463 0.16447 1.17429 0.81405 0.73903 0.57307 0.90280 0.92132 0.82339 0.14800 0.20063 0.28791 1.17438 0.81403 0.75108 0.55030 0.92447 0.92231 0.76817 0.09826 0.11653 0.25287 1.17441 0.81401 0.73716 0.62348 0.87641 0.91920 0.76062 0.05242 0.17856 0.05267 1.17447 0.81401 0.77472 0.31611 0.94939 0.76536 0.81174 -0.06425 -0.02031 0.18636 1.17433 0.81412 0.74787 0.55190 0.92683 0.91030 0.79440 0.15536 0.05955 0.24393 1.17441 0.81394 0.75890 0.40200 0.85555 0.88513 0.84104 -0.02282 -0.16345 -0.00480 1.17435 0.81398 0.75016 0.55736 0.86958 0.88215 0.87247 0.16994 0.05328 0.22576 1.17436 0.81409 0.74917 0.55159 0.85780 0.91735 0.84540 0.12785 0.21728 0.17572 1.17452 0.81394 0.75078 0.64783 0.90687 0.76703 0.85279 0.07292 -0.00416 0.09416 1.17442 0.81415 0.75653 0.51506 0.86519 0.89054 0.84723 0.15908 -0.00960 0.19706 1.17438 0.81411 0.75293 0.53265 0.86806 0.91193 0.83644 0.14941 0.10267 0.10355 0.51547 0.26682 0.51417 0.29198 0.51158 0.25834 0.50834 0.26056 0.51427 0.26327 0.51150 0.26888 0.51300 0.25944 0.50344 0.22753 0.51438 0.24807 0.51442 0.25920 0.51369 0.25722 0.51577 0.27935 0.51652 0.25026 0.51153 0.23651 0.46129 0.17545 0.50504 0.18643 0.51563 0.25105 0.48500 0.16127 0.51535 0.25484 0.51170 0.23243 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.075426 -0.473809 -0.436387 -0.426355 -0.028611 -0.480306 -0.557684 -0.556397 0.350074 0.287577 -0.437697 -0.584480 -0.372402 -0.188939 0.292417 -0.378575 0.460093 -0.369041 -0.430613 -0.076679 -0.209657 -0.246128 0.217713 0.193858 0.230087 0.231105 0.222468 0.219615 0.227564 0.269024 0.237553 0.226383 0.229091 0.204880 0.233219 0.251955 0.363256 0.308528 0.233314 0.353727 0.229810 0.255875 0.00000 3.50695031e-01 -1.54522853e+00 -1.28515188e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8914 -3.9276 -3.2665 5.1856 -149.4335 -126.7588 -143.5460 -0.4355 13.8011 4.4580 -9.5207 13.1540 -3.6333 -0.4355 13.8011 4.4580 40.1433 -85.8870 -42.0305 50.3560 -110.7374 -92.1069 31.5736 -22.1204 -13.5384 9.3846 -12347.7331 -2793.3857 -614.8709 103.8537 426.6026 547.8217 -126.8193 163.4065 -145.7953 -2734.8993 -2231.5186 -601.4509 -68.6239 109.3676 136.3431 0 -1361.8984571 7.487E-9 2.777E-5 -7.078431,9.7796704,-2.7012393,-0.3237816,10.2607607,3.3143805 C01 [X(C18H20Cl1N1O2)] 0.350695 -1.5452285 -1.2851519 @ 0.000002562 -0.000063819 -0.000030948 -0.000080892 -0.000012677 -0.000054835 0.000007745 -0.000025441 -0.000008804 -0.000012012 0.000003416 0.000005594 0.000045953 0.000018730 -0.000013523 -0.000003802 -0.000001546 0.000015962 -0.000006831 0.000004254 -0.000013388 -0.000007149 0.000006575 -0.000000159 0.000005934 0.000030567 0.000001801 0.000024086 -0.000032235 -0.000008315 0.000027205 -0.000045138 -0.000060220 -0.000016309 -0.000037950 -0.000006598 -0.000035892 0.000009782 0.000008708 0.000017136 0.000085752 0.000182062 -0.000003322 0.000033159 0.000001567 0.000016916 -0.000003288 -0.000004988 0.000010997 -0.000004149 0.000023481 -0.000013795 -0.000029510 -0.000032121 -0.000027073 0.000002718 -0.000025072 -0.000000712 0.000108076 0.000043080 0.000014648 0.000000946 0.000012955 0.000000228 -0.000040838 -0.000016808 0.000003561 -0.000011483 0.000003138 -0.000005031 -0.000001116 0.000003942 -0.000003069 0.000003460 -0.000001027 -0.000004575 0.000003940 0.000008873 0.000011945 0.000003578 0.000009333 0.000002399 -0.000005799 0.000002676 0.000002635 0.000001999 0.000000833 0.000004229 -0.000011443 -0.000020827 -0.000002070 0.000001981 -0.000009548 0.000011158 0.000008149 0.000016274 0.000005870 0.000005469 -0.000002785 -0.000018675 -0.000011660 -0.000015859 0.000006171 -0.000002103 -0.000001649 -0.000002834 -0.000003110 -0.000002555 0.000021113 -0.000002833 -0.000016810 0.000005360 -0.000001959 0.000003179 0.000004149 -0.000001818 0.000007090 -0.000006664 0.000006400 -0.000003092 -0.000001932 0.000004635 -0.000001648 0.000000638 0.000006328 0.000001032 297.6510999999998 AuxInfo=1/0/N:21,19,22,8,13,6,16,18,7,12,11,10,17,9,20,5,15,14,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3/rA:42ClOONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s9;s10;s2s11;s3s12;s13s15;s14;s17;s17;s1s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s12;s14;s13;s16;s2;s18;s19;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000129953 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:21,19,22,8,13,6,16,18,7,12,11,10,17,9,20,5,15,14,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3/rA:42ClOONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s9;s10;s2s11;s3s12;s13s15;s14;s17;s17;s1s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s12;s14;s13;s16;s2;s18;s19;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31123.inp" -scrdir="/scratch/" chk=000129953-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 000129953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000076 0.095379 0.026580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.685510e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1773.6788516003 268 620 268 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 AuxInfo=1/0/N:21,19,22,8,13,6,16,18,7,12,11,10,17,9,20,5,15,14,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3/rA:42ClOONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s9;s10;s2s11;s3s12;s13s15;s14;s17;s17;s1s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s12;s14;s13;s16;s2;s18;s19;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.300110 0.000000 9.655252 8.310521 0.000000 7.195095 2.662233 7.502448 0.000000 7.841383 3.790962 6.283004 1.490703 0.000000 9.242424 4.764139 6.575829 2.481915 1.543085 0.000000 7.194433 3.785684 5.015139 2.498140 1.545771 2.513871 0.000000 10.146012 6.093389 5.772255 3.844924 2.534639 1.543836 3.014944 0.000000 8.298210 5.273464 3.765467 3.859712 2.557825 2.906928 1.526564 2.573203 0.000000 9.646451 6.202090 4.246718 4.350839 2.910637 2.561005 2.570685 1.526910 1.421483 0.000000 6.116786 2.436458 7.980592 1.484426 2.540786 3.847813 3.194736 5.046491 4.627989 5.356399 0.000000 8.166226 5.990216 2.477219 5.026347 3.848864 4.318359 2.538353 3.865740 1.417608 2.453254 5.564701 0.000000 10.697379 7.546355 3.691869 5.769053 4.319788 3.866670 3.857992 2.548774 2.443568 1.418953 6.737450 2.802193 0.000000 5.331020 1.455886 8.870339 2.474214 3.784164 4.930404 4.159349 6.268464 5.680924 6.530863 1.568128 6.491807 7.918236 0.000000 9.399192 7.376019 1.407795 6.291874 4.999429 5.194220 3.845302 4.366198 2.459007 2.839965 6.904497 1.411716 2.427666 7.887006 0.000000 10.608102 8.071366 2.403557 6.613917 5.199080 5.020860 4.373072 3.857575 2.847387 2.471275 7.420751 2.449695 1.406575 8.526420 1.413759 0.000000 4.111385 2.448777 9.351895 3.809292 4.932300 6.245570 5.074753 7.464829 6.541539 7.549232 2.551429 7.125602 8.880922 1.520475 8.527655 9.328552 0.000000 2.793031 2.778112 8.960511 4.598817 5.506078 6.865968 5.241805 7.972724 6.614214 7.797623 3.483464 6.932487 9.042023 2.543362 8.315813 9.288037 1.415901 0.000000 4.623906 3.756134 10.413807 4.666851 5.800922 7.111869 6.153025 8.312223 7.582654 8.507444 3.276605 8.205306 9.838892 2.548776 9.581175 10.334867 1.417354 2.449563 0.000000 1.830495 4.177190 9.697132 5.895745 6.731241 8.152969 6.410610 9.184880 7.692948 8.926352 4.660153 7.858189 10.111813 3.824570 9.192697 10.249468 2.427782 1.405438 2.793440 0.000000 4.104991 4.891240 11.046374 5.963460 6.984892 8.371102 7.178513 9.488856 8.541031 9.555967 4.527085 8.997804 10.831539 3.848107 10.346967 11.204664 2.455351 2.832484 1.412544 2.419982 0.000000 2.792691 5.078662 10.721915 6.505482 7.408817 8.851924 7.305739 9.900266 8.603753 9.759974 5.118849 8.851928 10.969922 4.367081 10.178593 11.176394 2.847360 2.468979 2.454688 1.408260 1.414686 0.000000 8.094402 4.538803 6.362499 2.157550 1.116763 2.164865 2.176648 2.692832 2.851993 3.071398 2.741635 4.051686 4.363095 4.227177 5.099944 5.237103 5.188705 5.829340 5.849347 6.924957 6.954491 7.449873 0.000000 9.806836 5.125064 7.623448 2.683721 2.190159 1.109019 3.485353 2.180670 3.969497 3.500445 4.014945 5.386889 4.708340 5.088517 6.230405 5.955550 6.463053 7.275189 7.172984 8.562468 8.489537 9.130970 2.556936 0.000000 9.232762 4.524652 6.674364 2.753346 2.168988 1.107750 2.704905 2.192936 3.148349 2.933723 4.206991 4.457264 4.160304 4.990085 5.339737 5.226313 6.371366 6.892109 7.374741 8.239127 8.654535 9.054829 3.077908 1.787004 0.000000 7.035736 3.288814 5.347844 2.639196 2.155578 2.805919 1.109518 3.531946 2.168585 3.148399 3.452792 2.977228 4.373673 4.031019 4.260332 4.838282 5.030221 5.092748 6.255957 6.344454 7.312713 7.366240 3.074479 3.769269 2.542456 0.000000 6.274546 3.637184 5.054743 2.808725 2.198029 3.486835 1.106590 3.972443 2.166987 3.405947 2.956131 2.693378 4.569500 3.870083 4.079375 4.857403 4.482561 4.498008 5.536180 5.545676 6.419228 6.437243 2.501694 4.351340 3.752761 1.772293 0.000000 10.515207 6.643769 6.197724 4.179881 2.886906 2.174206 3.603378 1.110310 3.183560 2.161415 5.213017 4.401630 2.938261 6.588517 4.824142 4.235111 7.713284 8.319421 8.402981 9.463583 9.547310 10.048591 2.605605 2.423624 3.088871 4.325233 4.386508 0.000000 11.084144 6.817872 6.224340 4.654880 3.489032 2.182422 3.932512 1.106731 3.387411 2.168249 5.966699 4.564990 2.735569 7.093285 4.852303 4.108986 8.369783 8.887573 9.242865 10.142133 10.462198 10.888418 3.750432 2.571260 2.465919 4.248122 4.956213 1.771176 0.000000 7.989165 3.214077 8.315587 1.029668 2.093889 2.532267 3.365297 3.996968 4.585790 4.818420 2.098524 5.853477 6.217831 2.897869 7.044467 7.208653 4.320080 5.291083 5.002922 6.583015 6.371495 7.075173 2.629931 2.302179 2.806654 3.458758 3.801108 4.253447 4.660665 0.000000 5.575311 2.791190 7.202504 2.110242 2.598499 4.104130 2.795042 5.061251 4.147922 5.070346 1.103774 4.878920 6.374996 2.181144 6.228365 6.884185 2.670070 3.227480 3.472406 4.290003 4.491593 4.850510 2.645094 4.496930 4.513528 3.221538 2.216747 5.216602 6.070545 2.964617 0.000000 6.650971 3.397502 8.690042 2.182169 3.107698 4.309265 4.022311 5.437945 5.331230 5.906266 1.110307 6.312057 7.259443 2.216062 7.591457 8.015168 2.909239 4.056250 3.137233 5.047678 4.370809 5.210622 2.966136 4.245104 4.847513 4.437301 3.781041 5.390627 6.363886 2.408695 1.787753 0.000000 7.227011 5.647010 2.737705 5.137086 4.192860 4.937055 2.722467 4.747451 2.177219 3.445947 5.438310 1.099377 3.901569 6.192461 2.180902 3.445706 6.634615 6.253710 7.747630 7.080469 8.423648 8.133407 4.434358 5.998202 5.014726 3.019361 2.487709 5.278959 5.509958 6.066787 4.633699 6.250175 0.000000 6.125211 2.114889 9.818152 2.848790 4.309824 5.235833 4.952944 6.675389 6.460589 7.153883 2.192067 7.394122 8.567148 1.114637 8.766632 9.297196 2.158161 3.362076 2.729115 4.528972 4.106454 4.860628 4.748571 5.172331 5.271355 4.791853 4.818584 6.957685 7.413587 2.874156 3.081874 2.463215 7.182689 0.000000 11.723077 8.337077 4.563742 6.381967 4.946435 4.219559 4.741593 2.735333 3.436268 2.175104 7.439863 3.899406 1.097216 8.663784 3.419372 2.162084 9.704938 9.963015 10.614313 11.064070 11.656634 11.878120 4.935733 4.877776 4.539631 5.238699 5.523413 2.953174 2.558804 6.685543 7.178884 7.876927 4.998783 9.222137 0.000000 11.550357 9.152376 2.601529 7.692975 6.265847 6.003887 5.466338 4.739395 3.940942 3.468981 8.504401 3.434644 2.191195 9.619323 2.169559 1.093682 10.405508 10.334865 11.403129 11.262539 12.247067 12.192125 6.261979 6.890472 6.195492 5.906404 5.927199 5.036407 4.836595 8.260804 7.955486 9.075351 4.340330 10.389412 2.515506 0.000000 6.133994 1.012560 7.779028 1.946528 2.980986 3.804849 3.073991 5.155530 4.533932 5.341273 2.291710 5.395792 6.699150 1.942818 6.744073 7.317445 3.222337 3.642913 4.455056 5.047105 5.669649 5.932054 3.862297 4.203297 3.514530 2.530517 3.191550 5.760847 5.835003 2.514018 2.716388 3.312487 5.215506 2.485428 7.440470 8.397488 0.000000 2.949416 2.377614 8.295518 4.451943 5.243265 6.522981 4.749021 7.594605 6.074667 7.309913 3.629310 6.313436 8.514723 2.729963 7.686300 8.697733 2.167182 1.092669 3.433341 2.193087 3.924777 3.465080 5.725418 7.053548 6.414375 4.429407 4.066523 8.068757 8.457491 5.226147 3.314289 4.437707 5.597032 3.646118 9.465022 9.732999 3.190460 0.000000 5.720649 4.133941 10.894208 4.588254 5.787605 6.984037 6.404892 8.221506 7.830818 8.603728 3.282700 8.603689 9.961388 2.756680 9.960813 10.586949 2.182492 3.443863 1.096919 3.890243 2.175751 3.444857 5.767850 6.877093 7.314645 6.565384 5.919068 8.227116 9.115387 4.711663 3.733725 2.838478 8.270127 2.566959 10.649925 11.657768 4.685867 4.337717 0.000000 8.871387 7.972769 0.989341 7.447402 6.355606 6.840450 4.971391 6.229601 3.949081 4.716530 7.782156 2.540594 4.411268 8.557616 1.987662 3.244679 8.909098 8.392450 9.984976 9.044615 10.529835 10.101332 6.470632 7.910592 6.905104 5.240718 4.829613 6.684938 6.779406 8.332047 6.936339 8.533569 2.377052 9.558189 5.368034 3.573322 7.546154 7.710992 10.548948 0.000000 4.964494 5.873085 11.940559 6.743553 7.764862 9.127351 8.074350 10.230582 9.414065 10.368776 5.297403 9.903216 11.639984 4.726712 11.230655 12.047999 3.448175 3.927799 2.179792 3.414174 1.095340 2.171974 7.635642 9.156282 9.478807 8.274762 7.326595 10.199822 11.208473 7.057165 5.319121 4.946682 9.362412 4.828251 12.428198 13.081468 6.614807 5.020014 2.506985 11.442225 0.000000 2.920205 6.137136 11.388434 7.570882 8.422329 9.888168 8.261131 10.888521 9.501089 10.687439 6.172011 9.652450 11.854044 5.460626 10.939382 11.986898 3.940952 3.455377 3.451822 2.180495 2.191229 1.093672 8.414718 10.182766 10.107877 8.344150 7.341689 11.010753 11.894647 8.151811 5.842810 6.220068 8.880324 5.936420 12.781600 12.975517 6.999057 4.365580 4.355588 10.719450 2.517624 0.000000 C18H20ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 AuxInfo=1/0/N:21,19,22,8,13,6,16,18,7,12,11,10,17,9,20,5,15,14,1,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3/rA:42ClOONCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s9;s10;s2s11;s3s12;s13s15;s14;s17;s17;s1s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s12;s14;s13;s16;s2;s18;s19;s3;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3943655 0.1022107 0.0853246 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= 15576 NPrTT= 78336 LenC2= 12767 LenP2D= 39790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.03D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1361.52509919236 -1361.61965119117 -0.094551998815 -1361.87254216594 -0.252890974772 -1361.88204271609 -0.009500550144 -1361.89723702304 -0.015194306954 -1361.89831485579 -0.001077832744 -1361.89837595272 -0.000061096940 -1361.89838518708 -0.000009234354 -1361.89845187197 -0.000066684896 -1361.89845177435 0.000000097625 -1361.89845221083 -0.000000436485 -1361.89845240207 -0.000000191238 -1361.89845241646 -0.000000014389 -1361.89845241708 -0.000000000619 -1361.89845241718 -0.000000000096 -1361.89845241716 0.000000000020 -1361.89845242 16 1.356036735042e+03 -6.740558043552e+03 2.248944004493e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419981. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.55D+02 1.04D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 9.90D+01 2.47D+00. 126 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.02D-01 1.83D-01. 126 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.49D-04 3.15D-03. 81 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 9.15D-08 2.87D-05. 5 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 8.95D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.74D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 593 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.119 -9.234 248.826 13.071 13.678 134.768 402.613 -26.088 479.637 30.798 38.839 247.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4016.400S Wed Jul 5 00:03:02 2017 -100.69529 -18.79200 -18.74281 -14.01116 -9.96709 -9.96351 -9.95700 -9.94561 -9.93822 -9.92316 -9.91945 -9.91790 -9.91716 -9.91320 -9.91031 -9.91026 -9.90914 -9.90871 -9.90669 -9.90644 -9.90602 -9.90267 -9.17433 -6.99999 -6.98645 -6.98606 -0.96899 -0.92308 -0.84390 -0.80452 -0.78757 -0.75887 -0.73879 -0.70559 -0.70222 -0.67793 -0.66785 -0.65451 -0.63997 -0.59231 -0.57027 -0.55688 -0.55228 -0.54848 -0.52149 -0.50928 -0.48478 -0.46878 -0.46051 -0.44822 -0.44332 -0.43583 -0.41942 -0.41233 -0.40698 -0.40112 -0.39405 -0.38842 -0.38168 -0.37996 -0.37484 -0.36817 -0.36089 -0.35405 -0.34542 -0.34231 -0.33143 -0.32897 -0.32082 -0.31696 -0.31445 -0.30460 -0.28972 -0.28697 -0.28353 -0.27574 -0.27372 -0.26130 -0.23321 -0.22270 -0.22024 -0.21193 -0.20121 -0.19233 -0.04573 -0.04411 -0.04150 -0.02526 -0.00912 0.03175 0.04464 0.07377 0.07907 0.08202 0.08528 0.08761 0.08974 0.09651 0.10411 0.10743 0.11705 0.12346 0.13172 0.13535 0.13756 0.14279 0.14937 0.15221 0.15530 0.16047 0.16311 0.16991 0.17479 0.17710 0.18952 0.19300 0.19771 0.20186 0.20920 0.21633 0.22406 0.22777 0.23169 0.24241 0.24538 0.25887 0.26579 0.26784 0.27031 0.27963 0.28288 0.28500 0.29727 0.29964 0.30980 0.31874 0.32226 0.33338 0.33859 0.34183 0.34568 0.34832 0.35316 0.35710 0.36112 0.36579 0.37178 0.37340 0.38042 0.38869 0.39032 0.39202 0.39454 0.40278 0.40488 0.41340 0.41890 0.42153 0.42365 0.43160 0.43688 0.43758 0.44598 0.45747 0.47101 0.47745 0.48748 0.49533 0.50081 0.51264 0.52035 0.52572 0.53122 0.54184 0.55332 0.57796 0.58217 0.60495 0.61169 0.61836 0.62560 0.63423 0.63648 0.66149 0.66219 0.69265 0.69877 0.70532 0.70938 0.72360 0.74045 0.75655 0.76493 0.77474 0.78736 0.79298 0.81285 0.83132 0.83841 0.85617 0.87940 0.88738 0.89311 0.90957 0.92416 0.94349 0.95326 0.96256 0.96770 0.97407 0.99203 0.99713 1.01295 1.02221 1.02742 1.04013 1.04943 1.05883 1.06484 1.08979 1.10610 1.13009 1.13941 1.14354 1.15149 1.16322 1.18091 1.19422 1.22733 1.23182 1.26066 1.28524 1.31102 1.31359 1.35124 1.42833 1.43448 1.45943 1.50324 1.57547 1.71910 1.75702 5.88304 5.91500 5.91795 8.81438 22.29544 22.31606 22.50586 22.52118 22.53589 22.55456 22.58486 22.59271 22.61152 22.62949 22.65239 22.66136 22.68473 22.68861 22.70462 22.72387 22.77397 22.79502 31.51629 41.51891 41.55467 217.71577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.075426 -0.473877 -0.436405 -0.426440 -0.028504 -0.480264 -0.557643 -0.556415 0.350163 0.287651 -0.437825 -0.584620 -0.372453 -0.188632 0.292429 -0.378598 0.460226 -0.368917 -0.430798 -0.076673 -0.209702 -0.246190 0.217681 0.193841 0.230068 0.231091 0.222435 0.219621 0.227567 0.269053 0.237544 0.226399 0.229160 0.204794 0.233191 0.251965 0.363255 0.308479 0.233309 0.353728 0.229837 0.255894 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N C C C C C C C C C C C C C C C C C C -0.075426 -0.110622 -0.082677 -0.157387 0.189177 -0.056354 -0.104117 -0.109227 0.350163 0.287651 0.026118 -0.355459 -0.139262 0.016162 0.292429 -0.126633 0.460226 -0.060437 -0.197488 -0.076673 0.020135 0.009704 0.00000 5.19677251e-01 -1.65029875e+00 -1.08127614e+00 2.59119291e+02 -9.23387228e+00 2.48825753e+02 1.30706314e+01 1.36778277e+01 1.34768192e+02 -6.8677 -2.8386 0.0009 0.0023 0.0025 3.3039 8.2959 16.8333 30.1477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0781 16.8103 30.1433 46.2608 63.0978 99.1581 121.7296 129.4751 163.4319 178.6161 188.6417 207.8210 226.4096 264.6060 292.9764 307.5682 325.2217 357.4946 364.7698 374.1354 389.8253 396.8134 431.5282 436.2392 439.2142 449.0201 469.8772 527.5098 539.4693 568.0377 576.6701 608.9779 640.4519 669.2562 675.9503 697.6680 702.4185 722.8858 748.2988 785.3758 796.1242 813.4555 834.3485 837.3075 846.1460 895.4659 899.4552 909.8231 917.9009 923.2574 938.7543 957.3542 973.0435 984.4026 987.6898 1012.3493 1035.2949 1054.4827 1066.1348 1071.4866 1094.0142 1108.0388 1118.5096 1128.9239 1132.3989 1136.8069 1173.6669 1175.2915 1192.1392 1199.5898 1208.3430 1226.5386 1241.1143 1256.0471 1260.4313 1273.9488 1278.2492 1298.7984 1307.6492 1315.4070 1329.5500 1340.9964 1345.0158 1374.6892 1383.4630 1391.6870 1398.9550 1421.2541 1431.1641 1449.9047 1452.4862 1461.7571 1462.9082 1468.5071 1471.5041 1507.5499 1577.7039 1605.1854 1608.3434 1622.2203 2895.1300 2910.3924 2957.8959 2958.6792 2967.0988 2974.6218 3020.4859 3026.3312 3039.0732 3065.2002 3097.1232 3119.6027 3121.2720 3148.2037 3172.0438 3173.4000 3182.4720 3200.2574 3433.6927 3580.3585 9.1476 5.4197 4.2110 6.1082 4.1449 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