Gaussian 09 GINC-KIMIK2019 CBGUSER 000170099 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:9,7,5,3,4,6,10,11,12,13,19,20,17,18,22,15,8,21,14,16,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.1,22.2/rA:44N2N1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1s14;s1;s16;s16;s17;s18;s19s20;s2s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27141.inp" -scrdir="/scratch/" chk=000170099.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 000170099 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 15 16 22 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 11 33 34 35 12 36 13 37 14 38 14 39 15 40 17 18 19 41 20 42 21 43 21 44 22 1.3047 1.4053 1.1618 1.5299 1.5296 1.0967 1.0968 1.5303 1.0974 1.0974 1.5285 1.0968 1.0968 1.5072 1.0977 1.0977 1.5203 1.0962 1.0962 1.387 1.387 1.0945 1.0948 1.0946 1.395 1.0863 1.3949 1.0862 1.3947 1.087 1.3949 1.0868 1.4545 1.1065 1.3914 1.3914 1.3949 1.0867 1.3949 1.0866 1.3948 1.0874 1.3949 1.0874 1.4291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 10 7 7 7 33 33 34 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 14 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 11 11 33 34 35 34 35 35 12 36 36 13 37 37 14 38 38 14 39 39 13 15 15 14 40 40 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 22 22 116.6177 111.314 109.6524 109.475 109.6229 109.5078 107.1764 111.2549 109.6094 109.4111 109.7677 109.9723 106.7178 111.3334 109.6364 109.5168 109.6431 109.4879 107.1282 111.6799 110.102 110.1114 109.5927 109.4673 105.7116 111.478 109.8505 109.8948 109.2326 109.0627 107.2206 119.4085 119.4596 121.1319 110.2668 111.0144 110.9972 108.0675 108.08 108.3081 119.4339 121.1129 119.4531 119.4346 121.1006 119.4647 119.9987 119.1466 120.8547 119.9997 118.3851 121.6151 120.0013 120.0214 119.9773 122.8037 120.3863 116.81 119.7718 119.7435 120.4846 119.7632 120.7133 119.5235 119.7619 120.7173 119.5208 119.9921 119.139 120.8689 119.9902 119.1497 120.8601 120.008 119.9839 120.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 2 2 22 22 21 21 43 43 -1 -2 180.0126 estimate D2E/DX2|estimate D2E/DX2 179.9947 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 16 16 15 15 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 29 29 30 30 5 5 5 31 31 31 32 32 32 6 6 11 11 6 6 10 10 8 8 36 36 8 8 37 37 10 10 38 38 11 11 39 39 12 12 13 13 1 1 18 18 1 1 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 14 40 17 18 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 11 10 11 10 11 33 34 35 33 34 35 33 34 35 12 36 12 36 13 37 13 37 14 38 14 38 14 39 14 39 13 15 13 15 12 15 12 15 1 40 1 40 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 22 20 22 19 22 19 22 179.9843 -0.0373 90.0078 -90.0866 178.632 57.0435 -59.6561 -59.8938 178.5176 61.818 57.422 -64.1666 179.1339 -178.6387 59.8598 -57.4129 59.87 -61.6315 -178.9042 -57.4478 -178.9493 63.778 178.5345 -59.476 56.6982 -59.9692 62.0203 178.1945 57.1498 179.1392 -64.6866 178.618 -60.1572 57.5776 -59.8843 61.3404 179.0752 57.3753 178.6001 -63.6651 -89.9576 89.9982 147.7604 -32.2838 32.2494 -147.7948 179.9221 -60.3416 60.1812 58.3381 178.0744 -61.4027 -58.5531 61.1832 -178.2939 179.9544 0.0874 -0.0006 -179.8676 -179.9489 -0.0832 0.006 179.8717 -0.0035 -179.9862 179.8657 -0.117 -0.0073 179.9848 -179.8752 0.1169 0.0022 179.9171 179.9846 -0.1005 0.0033 -179.9117 -179.9886 0.0964 179.9083 -0.0707 -0.1767 179.8442 179.9077 -0.0394 0.0028 -179.9443 -179.8992 0.0304 0.0057 179.9353 -0.0026 179.9954 179.9451 -0.0569 -0.0145 179.9985 -179.9449 0.0681 -0.0061 179.9395 179.9959 -0.0585 0.0147 -179.9309 -179.9985 0.0559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 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 44 44 44 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= 79134 LenC2= 11232 LenP2D= 35032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.86D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00342 0.00366 0.00372 0.00391 0.00497 0.00849 0.01255 0.01602 0.01914 0.02134 0.02154 0.02154 0.02157 0.02158 0.02162 0.02171 0.02174 0.02179 0.02186 0.02193 0.02196 0.02218 0.02227 0.02228 0.02572 0.03276 0.03482 0.03501 0.03539 0.03564 0.04118 0.04336 0.04741 0.04824 0.04832 0.04872 0.05507 0.05545 0.05618 0.05803 0.07454 0.08040 0.08422 0.08425 0.08452 0.08823 0.12214 0.12263 0.12264 0.12285 0.12830 0.14152 0.15252 0.15868 0.15996 0.16000 0.16000 0.16002 0.16004 0.16007 0.16033 0.16075 0.16166 0.16721 0.21526 0.21851 0.21907 0.21925 0.22009 0.22065 0.22236 0.22833 0.22983 0.23090 0.23973 0.24092 0.24799 0.24905 0.25616 0.25805 0.28067 0.29450 0.29534 0.29844 0.30681 0.31626 0.33049 0.33918 0.33921 0.33970 0.33977 0.34033 0.34041 0.34047 0.34089 0.34107 0.34166 0.34273 0.34296 0.34641 0.35115 0.35128 0.35170 0.35180 0.35206 0.35209 0.35247 0.35379 0.37939 0.41068 0.42289 0.42310 0.42552 0.43167 0.44297 0.46088 0.46308 0.46503 0.46607 0.47081 0.47428 0.47714 0.50250 0.68385 1.22832 RFO step: Lambda=-1.04650988D-08. 1 2 3 0.00144587 0.00000100 0.00000000 0.00000068 0.00000002 0.00000002 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 R45 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 A78 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 2.48029 2.66894 2.26205 2.91862 2.92105 2.09799 2.09839 2.94129 2.09515 2.09480 2.92146 2.09774 2.09762 2.87031 2.09445 2.09221 2.91808 2.09607 2.09620 2.68172 2.69227 2.08911 2.09072 2.09091 2.66345 2.07210 2.65399 2.07314 2.68646 2.07421 2.69207 2.06885 2.77437 2.10069 2.69860 2.69205 2.65527 2.07058 2.65177 2.06736 2.68960 2.06877 2.69379 2.06819 2.71661 2.12774 1.97360 1.90905 1.90791 1.90799 1.90724 1.85425 1.96593 1.91374 1.91585 1.90440 1.90494 1.85567 1.97622 1.90970 1.90784 1.90606 1.90602 1.85402 1.96482 1.89030 1.89722 1.92021 1.92238 1.86593 1.97039 1.90563 1.90509 1.91261 1.91181 1.85471 2.11520 2.10406 2.06348 1.94672 1.93628 1.93750 1.88151 1.88119 1.87785 2.11013 2.08207 2.09098 2.11638 2.07810 2.08869 2.10414 2.09402 2.08502 2.09843 2.12088 2.06386 2.07380 2.08750 2.12188 2.13776 2.12381 2.02134 2.15036 2.05722 2.07404 2.10365 2.08909 2.08989 2.10713 2.06470 2.11134 2.09988 2.09924 2.08405 2.09832 2.09982 2.08501 2.08276 2.10032 2.10001 3.14173 3.13889 -3.05854 0.10946 0.69192 -2.51067 3.12033 0.99607 -1.03639 -1.03214 3.12678 1.09432 0.99141 -1.13285 3.11787 3.13633 1.00584 -1.01776 1.00503 -1.12546 3.13412 -1.01756 3.13514 1.11154 -3.13598 -1.00885 1.01248 -1.00643 1.12070 -3.14115 1.01459 -3.14147 -1.12014 3.13087 -1.02033 1.00029 -1.01979 1.11219 3.13282 1.00076 3.13275 -1.12982 -1.73871 1.37050 2.43439 -0.73959 0.38177 -2.79221 -3.14099 -1.04315 1.04393 1.01414 3.11197 -1.08413 -1.01420 1.08364 -3.11246 3.10758 -0.03846 -0.00235 3.13479 -3.10656 0.04184 0.00359 -3.13120 -0.00154 3.13650 -3.13866 -0.00062 -0.00093 -3.13694 3.13382 -0.00219 0.00421 -3.13883 -3.13384 0.00630 -0.00299 3.14009 3.13321 -0.00690 -3.13273 -0.01609 0.00737 3.12400 3.10559 0.00005 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-0.00028 0.00037 0.00044 0.00030 0.00026 0.00030 0.00030 0.00026 0.00030 0.00027 0.00022 0.00027 0.00029 0.00029 0.00032 0.00030 0.00030 0.00032 0.00032 0.00032 0.00034 0.00000 0.00005 0.00000 0.00002 0.00007 0.00002 0.00001 0.00006 0.00001 0.00009 0.00008 0.00007 0.00009 0.00009 0.00008 0.00007 0.00006 0.00005 0.00058 0.00057 0.00055 0.00055 0.00059 0.00058 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00005 0.00000 -0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00009 0.00006 0.00003 0.00000 0.00007 0.00002 0.00003 -0.00001 -0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00004 0.00026 0.00005 0.00028 -0.00001 -0.00002 -0.00008 -0.00009 0.00000 0.00002 0.00006 0.00008 0.00006 0.00000 0.00007 0.00001 -0.00002 0.00003 -0.00004 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00005 -0.00004 -0.00007 -0.00003 0.00003 0.00004 0.00000 0.00001 0.00001 -0.00013 0.00002 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00004 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00011 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00004 -0.00005 0.00007 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00006 0.00006 0.00004 -0.00006 -0.00010 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00005 0.00007 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00007 -0.00006 -0.00008 0.00007 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00011 -0.00016 0.00032 0.00026 0.00066 0.00059 0.00070 0.00065 0.00058 0.00069 0.00065 0.00057 0.00068 0.00045 0.00045 0.00048 0.00046 0.00047 0.00049 0.00046 0.00046 0.00049 0.00013 0.00014 0.00018 0.00014 0.00015 0.00019 0.00014 0.00015 0.00019 0.00011 0.00009 0.00007 0.00009 0.00007 0.00006 0.00008 0.00007 0.00005 0.00112 0.00111 0.00104 0.00103 0.00115 0.00114 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00006 -0.00010 -0.00008 -0.00012 -0.00010 0.00011 0.00005 0.00006 0.00001 0.00010 0.00008 0.00008 0.00006 -0.00012 -0.00014 -0.00007 -0.00009 0.00002 0.00004 0.00004 0.00007 0.00052 0.00057 0.00050 0.00055 -0.00016 -0.00018 -0.00010 -0.00012 0.00014 0.00013 0.00008 0.00007 0.00007 -0.00001 0.00009 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00007 0.00005 -0.00001 0.00000 -0.00005 -0.00003 2.48022 2.66891 2.26208 2.91866 2.92105 2.09800 2.09839 2.94116 2.09517 2.09481 2.92146 2.09774 2.09763 2.87034 2.09446 2.09222 2.91810 2.09608 2.09620 2.68177 2.69223 2.08911 2.09072 2.09092 2.66341 2.07211 2.65401 2.07315 2.68648 2.07421 2.69204 2.06885 2.77441 2.10070 2.69861 2.69204 2.65525 2.07058 2.65177 2.06737 2.68962 2.06877 2.69379 2.06819 2.71660 2.12784 1.97356 1.90905 1.90792 1.90800 1.90726 1.85424 1.96596 1.91370 1.91580 1.90447 1.90498 1.85563 1.97623 1.90968 1.90784 1.90605 1.90603 1.85401 1.96489 1.89036 1.89727 1.92015 1.92228 1.86591 1.97039 1.90563 1.90509 1.91259 1.91184 1.85470 2.11515 2.10413 2.06346 1.94672 1.93627 1.93749 1.88153 1.88121 1.87785 2.11015 2.08204 2.09098 2.11639 2.07811 2.08866 2.10413 2.09404 2.08501 2.09843 2.12088 2.06385 2.07380 2.08746 2.12192 2.13775 2.12388 2.02127 2.15027 2.05728 2.07406 2.10364 2.08906 2.08992 2.10712 2.06473 2.11132 2.09988 2.09925 2.08403 2.09833 2.09982 2.08500 2.08275 2.10034 2.10000 3.14173 3.13891 -3.05865 0.10930 0.69224 -2.51041 3.12100 0.99666 -1.03570 -1.03149 3.12736 1.09500 0.99206 -1.13228 3.11855 3.13678 1.00630 -1.01728 1.00549 -1.12499 3.13461 -1.01710 3.13560 1.11202 -3.13585 -1.00871 1.01266 -1.00629 1.12085 -3.14096 1.01473 -3.14132 -1.11994 3.13098 -1.02024 1.00037 -1.01970 1.11227 3.13288 1.00085 3.13281 -1.12976 -1.73759 1.37160 2.43543 -0.73857 0.38292 -2.79108 -3.14101 -1.04316 1.04390 1.01412 3.11197 -1.08415 -1.01420 1.08365 -3.11247 3.10758 -0.03841 -0.00234 3.13485 -3.10666 0.04176 0.00347 -3.13129 -0.00143 3.13655 -3.13860 -0.00061 -0.00082 -3.13686 3.13390 -0.00214 0.00409 -3.13898 -3.13391 0.00621 -0.00297 3.14013 3.13325 -0.00684 -3.13221 -0.01553 0.00787 3.12455 3.10543 -0.00012 0.02546 -3.08010 -3.12113 0.02682 -0.03786 3.11010 0.00163 -3.13360 3.10717 -0.02807 0.02305 -3.12772 -3.12507 0.00734 -0.01684 3.13936 3.11846 -0.00854 0.00455 3.13154 -3.12794 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.005519 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.321490e-08 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 R45 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 15 16 22 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 11 33 34 35 12 36 13 37 14 38 14 39 15 40 17 18 19 41 20 42 21 43 21 44 22 1.3125 1.4123 1.197 1.5445 1.5458 1.1102 1.1104 1.5565 1.1087 1.1085 1.546 1.1101 1.11 1.5189 1.1083 1.1072 1.5442 1.1092 1.1093 1.4191 1.4247 1.1055 1.1064 1.1065 1.4094 1.0965 1.4044 1.0971 1.4216 1.0976 1.4246 1.0948 1.4681 1.1116 1.428 1.4246 1.4051 1.0957 1.4033 1.094 1.4233 1.0947 1.4255 1.0944 1.4376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 10 7 7 7 33 33 34 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 14 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 11 11 33 34 35 34 35 35 12 36 36 13 37 37 14 38 38 14 39 39 13 15 15 14 40 40 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 22 22 121.9102 113.0787 109.3807 109.3151 109.3197 109.2767 106.2405 112.6393 109.6492 109.7699 109.1143 109.1452 106.3222 113.229 109.4176 109.3113 109.2091 109.2068 106.2274 112.5761 108.3063 108.7029 110.0197 110.1442 106.9097 112.8951 109.1844 109.1535 109.5842 109.5388 106.267 121.1921 120.5539 118.2289 111.5386 110.9409 111.0108 107.8028 107.7844 107.5928 120.9016 119.2936 119.8043 121.2594 119.0661 119.6734 120.5582 119.9786 119.4629 120.2311 121.5176 118.2505 118.8201 119.605 121.5748 122.4846 121.6853 115.8141 123.2063 117.8698 118.8339 120.53 119.6958 119.7421 120.7299 118.2984 120.9706 120.3145 120.2774 119.4071 120.2247 120.311 119.4622 119.3333 120.3397 120.3216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 2 22 21 43 -1 180.0078 -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 16 16 15 15 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 29 29 30 30 5 5 5 31 31 31 32 32 32 6 6 11 11 6 6 10 10 8 8 36 36 8 8 37 37 10 10 38 38 11 11 39 39 12 12 13 13 1 1 18 18 1 1 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 14 40 17 18 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 11 10 11 10 11 33 34 35 33 34 35 33 34 35 12 36 12 36 13 37 13 37 14 38 14 38 14 39 14 39 13 15 13 15 12 15 12 15 1 40 1 40 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 22 20 22 19 22 19 -175.2412 6.2717 39.6442 -143.8509 178.782 57.0705 -59.3811 -59.1373 179.1512 62.6996 56.8038 -64.9077 178.6407 179.6986 57.6305 -58.3134 57.5838 -64.4844 179.5717 -58.3016 179.6302 63.6863 -179.6783 -57.8031 58.0109 -57.6641 64.2111 -179.9748 58.1317 -179.9931 -64.1791 179.3859 -58.4606 57.3127 -58.4296 63.7239 179.4972 57.3396 179.4931 -64.7337 -99.6207 78.5236 139.48 -42.3756 21.8736 -159.9821 -179.9657 -59.7683 59.8128 58.1057 178.303 -62.1159 -58.1091 62.0882 -178.3307 178.0514 -2.2034 -0.1348 179.6103 -177.9926 2.3973 0.2058 -179.4044 -0.0881 179.7081 -179.832 -0.0357 -0.053 -179.7334 179.5548 -0.1256 0.2414 -179.8418 -179.5559 0.3609 -0.1712 179.9138 179.5195 -0.3955 -179.492 -0.9222 0.4223 178.9922 177.9373 0.0031 1.4642 -176.4699 -178.8356 1.5296 -2.1736 178.1916 0.0896 -179.5417 178.0228 -1.6085 1.3221 -179.2062 -179.0529 0.4189 -0.964 179.8735 178.6705 -0.492 0.2614 179.4241 -179.2149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 268.2273999999999 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2.784485 3.919926 5.887501 5.197034 2.585828 3.782227 7.287190 6.735805 8.845897 7.747306 8.235450 4.341419 0.000000 4.016258 9.850421 6.936195 5.551254 7.958079 4.735090 9.342822 3.452597 10.444740 2.176536 3.914800 1.097623 3.445253 2.181914 2.705864 4.956159 5.129067 6.182269 6.418271 7.283446 7.396834 8.722858 6.954281 7.464097 5.841052 5.158997 7.702122 8.170893 5.505378 4.767816 9.352551 9.736337 11.412155 10.645893 10.295384 2.502897 5.011817 0.000000 2.592217 9.290656 6.765503 5.345510 7.645715 4.741249 9.075994 3.464712 10.075210 3.919719 2.185985 3.433717 1.094786 2.168964 2.726599 3.925762 4.991457 4.552678 6.275897 5.933468 6.688845 8.105753 7.383516 6.839102 4.843195 5.575938 7.810416 7.305254 4.857234 5.586428 9.544663 9.131589 11.075608 9.855949 10.243422 5.016188 2.519927 4.338011 0.000000 2.119237 7.488870 8.651898 7.147351 9.580500 6.398964 11.056233 4.904927 12.069892 4.072020 4.646104 2.664969 3.490422 2.193741 1.111640 2.657588 2.812714 3.921300 4.097207 4.920812 5.002939 6.344820 8.887022 9.072768 7.107266 6.857642 9.375038 9.558450 6.979268 6.718860 11.237375 11.386196 13.095289 12.091888 11.952357 4.751964 5.615079 2.398900 3.821419 0.000000 2.753934 5.732805 10.248502 8.709963 10.918086 8.279310 12.451904 6.807484 13.254893 6.114300 6.332421 4.778242 5.062313 4.096910 2.816981 2.188642 1.095704 3.449454 2.168518 3.926218 3.444482 4.647819 10.611499 10.743540 8.473047 8.302459 10.599483 10.740770 8.897690 8.730957 12.746654 12.862302 14.333191 13.150592 13.037898 6.800988 7.152709 4.518643 5.015077 2.452022 0.000000 2.619163 5.745504 10.919938 9.472598 11.817403 8.711527 13.263374 7.300232 14.236693 7.223801 6.242524 6.119847 4.926004 4.831551 3.806411 2.168845 3.439274 1.094002 3.922963 2.178521 3.451128 4.658672 11.454916 10.983088 9.021749 9.579655 11.907413 11.461738 8.807355 9.374579 13.705884 13.316244 15.251821 13.979522 14.354663 8.203643 6.622127 6.414121 4.191697 4.358358 4.342930 0.000000 4.666526 3.546574 12.735225 11.194867 13.369400 10.754718 14.909224 9.267802 15.660878 8.570286 8.709031 7.201399 7.373034 6.484605 5.086683 3.453750 2.173458 3.923859 1.094745 3.448859 2.180435 2.702263 13.111889 13.212698 10.911672 10.787402 13.033303 13.144129 11.329005 11.204877 15.226215 15.319582 16.748944 15.510433 15.418675 9.228246 9.462335 6.843217 7.137498 4.663594 2.500790 5.017485 0.000000 4.600780 3.548930 13.298839 11.815011 14.131203 11.107050 15.611312 9.651238 16.518432 9.408947 8.659615 8.167585 7.295274 6.986240 5.707232 3.450713 3.925468 2.171892 3.448654 1.094439 2.182775 2.704931 13.820415 13.425318 11.360268 11.815663 14.135369 13.757472 11.274139 11.729135 16.055645 15.720475 17.559886 16.237523 16.565377 10.320342 9.083846 8.231867 6.600032 5.904451 5.020532 2.518603 4.350053 0.000000 1.0273236 0.0572265 0.0563996 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 79134 LenC2= 11081 LenP2D= 34499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.31D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -883.191413980866 -883.301711915846 -0.110297934980 -883.485986509931 -0.184274594085 -882.661041712188 0.824944797743 -883.468689186446 -0.807647474258 -883.579479578958 -0.110790392512 -883.579772112297 -0.000292533339 -883.580021463728 -0.000249351431 -883.580081033757 -0.000059570029 -883.580089510211 -0.000008476454 -883.580438653670 -0.000349143458 -883.580438662952 -0.000000009283 -883.580438839310 -0.000000176358 -883.580439020815 -0.000000181505 -883.580439042762 -0.000000021947 -883.580439043319 -0.000000000557 -883.580439043379 -0.000000000060 -883.580439043409 -0.000000000030 -883.580439043412 -0.000000000003 -883.580439043 19 8.802248625034e+02 -4.980022918228e+03 1.751720358984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.07768191e+00 4.75925700e-01 -3.03765688e-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 43 44 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006660624 0.001231945 -0.000719266 -0.074150343 -0.010883588 -0.013678912 -0.004760671 -0.008925497 -0.000743467 0.005680461 0.005005698 0.000566945 0.003885500 0.009891085 0.001500549 -0.005792672 0.003516921 -0.000420250 -0.001565541 -0.005407580 -0.000780124 0.034501865 0.010852471 0.001360951 0.006803968 -0.000851620 0.000198684 -0.009911067 -0.000890058 -0.014957325 -0.014714361 -0.005113681 0.011959497 0.003844935 0.001705976 -0.014994187 0.009239702 -0.001822099 0.021096435 -0.017943274 -0.003110489 0.001103736 -0.000935174 0.000218655 -0.002354809 0.015720409 0.001810366 0.006336433 -0.005836389 -0.018932011 -0.002572641 -0.011921499 0.016019657 0.001896912 0.008327175 -0.016392016 -0.000677642 0.002483154 0.017741459 0.003662098 -0.020557541 -0.002953098 -0.003757062 0.064414653 0.009481998 0.011980762 0.002278371 0.005467632 -0.005278925 0.002058842 0.004263144 0.006424803 -0.002528703 -0.004311657 0.004739581 -0.002610508 -0.002893122 -0.005823695 -0.001548593 -0.004325036 -0.006443529 -0.002225023 -0.005431354 0.005239769 0.002773828 0.000729216 0.006392625 0.003600274 0.002289392 -0.005709495 0.001470440 0.006132995 -0.005000786 0.000537020 0.005223175 0.006135641 0.008037245 -0.001552159 0.000310863 -0.001459645 -0.005198078 0.004812524 -0.000771541 -0.004522683 -0.005861099 0.005056464 0.002000193 -0.003888113 0.004558565 0.000808660 0.004887749 -0.005386735 -0.000099031 -0.005149227 -0.008165777 -0.001297045 0.000841268 0.000311104 0.000395309 -0.002724310 0.004815787 -0.002560728 0.000667984 0.003766905 0.003755645 0.001482166 -0.003513117 -0.003523605 -0.001424784 -0.004529113 0.002454644 -0.000638327 0.074150343 0.011371009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.599807231558 -883.599921952172 -0.000114720614 -883.599921453191 0.000000498980 -883.599871170973 0.000050282218 -883.599868478149 0.000002692824 -883.599871767596 -0.000003289447 -883.599871748373 0.000000019223 -883.599871778628 -0.000000030254 -883.599871780377 -0.000000001749 -883.599871780678 -0.000000000301 -883.599871780733 -0.000000000055 -883.599871781 11 8.788294659202e+02 -4.929263028685e+03 1.727168158459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 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 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 V V -14.015436 -14.012964 -9.963212 -9.961136 -9.953217 -9.946238 -9.933638 -9.931675 -9.930838 -9.928787 -9.926961 -9.924470 -9.922668 -9.918241 -9.917532 -9.916744 -9.908314 -9.901105 -9.895530 -9.892529 -9.891925 -9.882758 -0.874266 -0.834966 -0.799299 -0.790222 -0.741674 -0.723497 -0.706771 -0.699363 -0.689330 -0.683842 -0.647049 -0.614755 -0.585698 -0.573431 -0.565934 -0.552121 -0.528513 -0.519930 -0.516677 -0.509833 -0.476700 -0.462326 -0.436936 -0.433706 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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 43 H 1S 2S 44 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|43 H 1S|2S|44 H 1S|2S 1.15966 0.83040 0.87505 0.75827 0.95284 0.86416 1.12746 0.00191 0.27950 0.22404 1.16044 0.82963 0.95239 0.76554 1.05195 0.83385 0.81717 0.16389 0.22596 0.22613 1.17431 0.81423 0.72399 0.61882 0.85941 0.87889 0.91428 0.06088 0.11958 0.18872 1.17433 0.81420 0.72600 0.61983 0.86252 0.86215 0.92093 0.07656 0.10761 0.22377 1.17432 0.81423 0.72477 0.61393 0.86337 0.87204 0.91432 0.05893 0.12227 0.19817 1.17426 0.81415 0.72082 0.69514 0.86027 0.88244 0.93314 0.08331 0.14350 0.26499 1.17431 0.81428 0.72466 0.60681 0.85779 0.87555 0.91559 0.08194 0.11053 0.19383 1.17446 0.81392 0.76061 0.40694 0.90906 0.73472 0.91536 -0.14449 0.18401 -0.26865 1.17426 0.81436 0.72492 0.68464 0.90665 0.87737 0.91519 0.20909 0.15855 0.22951 1.17438 0.81402 0.74995 0.56561 0.91840 0.76969 0.92708 0.11085 0.25035 0.15354 1.17438 0.81400 0.75049 0.56054 0.92110 0.76436 0.92922 0.07339 0.24689 0.15460 1.17440 0.81400 0.75284 0.56231 0.92562 0.74921 0.92983 0.10092 0.24488 0.12129 1.17440 0.81396 0.75335 0.57712 0.92790 0.73793 0.93899 0.09278 0.21876 0.14887 1.17435 0.81396 0.75559 0.43031 0.89958 0.78843 0.92244 -0.12381 0.20598 -0.30671 1.17447 0.81397 0.77262 0.54809 0.92038 0.72808 0.91561 0.06874 0.20626 0.24350 1.17442 0.81405 0.76998 0.37161 0.84763 0.84452 0.87658 -0.06419 0.09428 0.00667 1.17436 0.81407 0.75201 0.53233 0.92392 0.84443 0.85163 0.07825 0.17878 0.18794 1.17439 0.81404 0.75394 0.55294 0.91494 0.83214 0.86654 0.03750 0.22762 0.18640 1.17441 0.81400 0.75441 0.57142 0.91355 0.82884 0.85966 0.07928 0.20284 0.16708 1.17441 0.81403 0.75552 0.55825 0.93032 0.81215 0.86040 0.12048 0.16505 0.16004 1.17430 0.81410 0.75381 0.39662 0.86559 0.86812 0.89641 -0.09127 0.02735 -0.09725 1.17460 0.81365 0.78735 0.33193 0.94765 0.79511 0.78598 0.14253 0.23061 0.24977 0.51353 0.29479 0.51336 0.29706 0.51411 0.27505 0.51348 0.27397 0.51339 0.29569 0.51339 0.29656 0.51173 0.27718 0.51358 0.27576 0.51414 0.29026 0.51411 0.29054 0.51127 0.27193 0.51088 0.27870 0.51086 0.27879 0.51583 0.24596 0.51547 0.24738 0.51502 0.25810 0.51112 0.21584 0.51349 0.26299 0.51373 0.23633 0.51173 0.22857 0.51321 0.23188 0.51327 0.22964 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 43 44 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.073291 -0.026962 -0.353113 -0.387915 -0.356365 -0.572028 -0.355294 0.514067 -0.694560 -0.433871 -0.388974 -0.375305 -0.384062 0.439884 -0.391730 0.264450 -0.337723 -0.360429 -0.365490 -0.350656 0.392228 -0.259189 0.191688 0.189584 0.210842 0.212544 0.190917 0.190052 0.211090 0.210665 0.195600 0.195345 0.216802 0.210422 0.210350 0.238205 0.237149 0.226880 0.273035 0.223521 0.249946 0.259702 0.254902 0.257090 0.00000 3.03298151e+00 5.06117116e-01 -5.53686821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7091 1.2864 -1.4073 7.9414 -185.8913 -134.7261 -121.1170 -8.1513 1.6178 3.9620 -38.6465 12.5187 26.1278 -8.1513 1.6178 3.9620 665.4636 1.6589 -1.7672 -35.0053 126.9240 -3.6431 -47.5087 10.7033 -1.7969 -24.7616 -31130.5809 -1018.5967 -663.9645 -980.1909 153.9472 47.6150 78.9872 124.2266 62.1770 -4304.5221 -3930.4808 -268.1536 177.9322 66.0663 16.2219 0 -883.5998718 9.32E-9 1.026E-5 -28.732721,9.3073336,19.4253873,-6.0602577,1.2027775,2.9456504 C01 [X(C20H22N2)] 3.0329815 0.5061171 -0.5536868 @ 0.000008840 -0.000008637 -0.000030295 -0.000017605 -0.000003362 0.000002510 0.000005813 -0.000009846 0.000002521 -0.000018534 0.000039063 -0.000005330 0.000003294 0.000009326 0.000000586 0.000020550 -0.000041489 -0.000005982 -0.000004376 -0.000003974 0.000007173 0.000004136 0.000003982 0.000023359 0.000004396 0.000002163 0.000005681 -0.000027977 -0.000005773 -0.000013408 0.000002033 0.000003396 -0.000021973 0.000018697 -0.000000777 -0.000013946 0.000002698 0.000002362 -0.000010452 0.000003394 -0.000001678 0.000017027 -0.000027465 0.000000854 0.000020884 0.000003295 0.000017994 0.000011996 -0.000011160 -0.000008429 -0.000002342 -0.000005157 0.000000946 -0.000008583 0.000022612 -0.000006387 -0.000000062 0.000009736 0.000003103 -0.000000177 -0.000013821 0.000002812 0.000004014 0.000022387 0.000004698 -0.000001427 -0.000001529 0.000000553 -0.000001930 0.000002668 0.000005255 -0.000001535 0.000001027 -0.000003469 0.000005394 0.000002119 -0.000009409 0.000003943 0.000001216 -0.000002289 0.000005707 -0.000004657 -0.000000048 0.000007199 -0.000000937 0.000006904 -0.000003920 -0.000006050 0.000001072 -0.000007289 0.000002184 -0.000000079 0.000002364 -0.000000205 0.000006497 0.000001634 -0.000000935 0.000002822 0.000008018 -0.000001878 0.000004842 0.000010611 -0.000001463 -0.000000654 0.000010217 0.000004604 -0.000008047 -0.000004162 0.000000461 0.000003681 -0.000000601 -0.000002020 -0.000010545 -0.000003240 -0.000003837 0.000004739 -0.000002799 0.000008179 -0.000011870 -0.000007477 0.000002199 -0.000001257 0.000002343 -0.000000276 0.000008430 -0.000005479 -0.000003681 -0.000003639 0.000004760 -0.000002971 0.000006161 -0.000005533 268.2273999999999 AuxInfo=1/0/N:9,7,5,3,4,6,10,11,12,13,19,20,17,18,22,15,8,21,14,16,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.1,22.2/rA:44N2N1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1s14;s1;s16;s16;s17;s18;s19s20;s2s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000170099 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:9,7,5,3,4,6,10,11,12,13,19,20,17,18,22,15,8,21,14,16,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.1,22.2/rA:44N2N1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1s14;s1;s16;s16;s17;s18;s19s20;s2s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28214.inp" -scrdir="/scratch/" chk=000170099-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 000170099 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000150 0.000046 0.074430 0.026073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.6655047243 264 616 264 78 78 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 44 44 44 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 0 0 268.2273999999999 AuxInfo=1/0/N:9,7,5,3,4,6,10,11,12,13,19,20,17,18,22,15,8,21,14,16,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.1,22.2/rA:44N2N1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1s14;s1;s16;s16;s17;s18;s19s20;s2s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.894170 0.000000 8.836306 15.611081 0.000000 7.320468 14.072049 1.544470 0.000000 9.697231 16.311187 1.545753 2.578063 0.000000 6.657019 13.507951 2.580434 1.556466 3.966160 0.000000 11.191015 17.845598 2.581550 3.961919 1.545972 5.161917 0.000000 5.165771 11.999558 3.933530 2.558295 5.136136 1.518902 6.480060 0.000000 12.150612 18.631456 3.959793 5.153325 2.575275 6.504627 1.544184 7.711314 0.000000 4.894745 11.469390 4.844669 3.500420 5.992987 2.560003 7.335088 1.419106 8.534558 0.000000 4.323658 11.208623 4.699295 3.307352 5.753128 2.556734 7.137554 1.424687 8.274978 2.440529 0.000000 3.709175 10.097372 6.140592 4.705044 7.192761 3.856714 8.601099 2.460644 9.724850 1.409435 2.817188 0.000000 2.920931 9.805465 6.023374 4.560775 6.990320 3.853572 8.429136 2.465507 9.493362 2.825138 1.404431 2.450093 0.000000 2.438835 9.159160 6.659099 5.155870 7.645704 4.379448 9.105431 2.861014 10.175293 2.458632 2.452867 1.421611 1.424583 0.000000 1.312513 7.711940 8.094449 6.574715 9.015957 5.847354 10.501234 4.328969 11.512267 3.794773 3.805896 2.497704 2.524893 1.468131 0.000000 1.412341 5.483520 10.204035 8.677086 11.017761 8.045600 12.527385 6.544742 13.439599 6.162012 5.733131 4.878566 4.330326 3.746851 2.382669 0.000000 2.498620 4.914499 10.791557 9.247535 11.515388 8.727651 13.047586 7.225820 13.886038 6.644383 6.589531 5.292139 5.230240 4.407378 2.993409 1.428037 0.000000 2.430056 4.913418 11.168425 9.672887 12.015578 8.975633 13.501097 7.506595 14.432391 7.261722 6.553273 6.038232 5.168878 4.824621 3.574574 1.424573 2.455791 0.000000 3.770790 3.571465 12.187163 10.642766 12.882892 10.131587 14.419618 8.628008 15.224234 8.027452 7.968563 6.659437 6.594976 5.799519 4.365394 2.460129 1.405110 2.829275 0.000000 3.724979 3.572796 12.522421 11.014789 13.333709 10.344442 14.832844 8.862768 15.726982 8.542670 7.937934 7.263365 6.545802 6.120546 4.780238 2.457950 2.831065 1.403255 2.458778 0.000000 4.259842 2.634593 13.004780 11.469047 13.748552 10.880819 15.275100 9.374569 16.111884 8.892938 8.576474 7.543449 7.173184 6.544085 5.111065 2.848932 2.453343 2.452561 1.423275 1.425493 0.000000 5.697231 1.197023 14.425510 12.887660 15.143550 12.313942 16.674980 10.806359 17.482156 10.295289 10.012494 8.931385 8.609265 7.969499 6.527016 4.286501 3.767283 3.766325 2.481806 2.483501 1.437571 0.000000 9.301759 16.064537 1.110210 2.180818 2.181154 2.815516 2.807960 4.228032 4.251061 4.905144 5.238858 6.276457 6.538848 6.999206 8.441743 10.661445 11.198418 11.670764 12.598139 13.019159 13.460175 14.879887 0.000000 9.085192 15.932392 1.110417 2.180124 2.180751 2.796049 2.812990 4.211382 4.247731 5.304970 4.799539 6.591703 6.187786 6.983915 8.432674 10.481073 11.194542 11.336205 12.590299 12.716426 13.309624 14.740099 1.776273 0.000000 6.980858 13.681021 2.183165 1.108704 2.804411 2.186769 4.251623 2.784944 5.266701 3.905178 3.033963 4.901454 4.235650 5.052280 6.407611 8.325669 8.949546 9.256874 10.324332 10.593466 11.091708 12.501996 3.098114 2.545504 0.000000 7.251551 13.830090 2.184582 1.108519 2.824303 2.187035 4.262469 2.789001 5.290617 3.321860 3.675053 4.452868 4.721611 5.060542 6.408883 8.544092 8.949887 9.654672 10.330013 10.947049 11.266255 12.661481 2.533193 3.098563 1.774499 0.000000 9.649684 16.105992 2.182321 2.806000 1.110076 4.263033 2.179812 5.263818 2.805532 5.902746 5.976496 7.041286 7.100578 7.589083 8.902549 10.917414 11.281505 12.004845 12.629200 13.281480 13.583313 14.954778 2.541012 3.097433 3.119359 2.596884 0.000000 9.449044 15.983393 2.180898 2.809659 1.110013 4.251965 2.179734 5.254715 2.796892 6.243343 5.601120 7.329339 6.785474 7.581718 8.901336 10.749691 11.286576 11.687921 12.630513 12.993238 13.443036 14.824774 3.096615 2.533438 2.579085 3.156767 1.775689 0.000000 7.000171 13.892321 2.790384 2.175934 4.226908 1.108336 5.254881 2.165205 6.653458 3.378520 2.753156 4.566073 4.121899 4.879991 6.326883 8.409809 9.235414 9.199719 10.626984 10.594160 11.258151 12.695489 3.129865 2.546731 2.527390 3.090660 4.771615 4.411274 0.000000 7.266244 14.034874 2.797833 2.180257 4.247048 1.107150 5.270768 2.165898 6.679762 2.675104 3.445231 4.073827 4.617098 4.883600 6.323162 8.622025 9.231394 9.596089 10.628128 10.943804 11.425954 12.848330 2.576466 3.106344 3.093191 2.532890 4.453524 4.779506 1.779895 0.000000 11.559290 18.238899 2.812360 4.249556 2.178835 5.284820 1.109193 6.662553 2.182441 7.373125 7.503741 8.695730 8.803699 9.354588 10.768088 12.899318 13.381230 13.917070 14.763497 15.251608 15.660452 17.065099 2.582047 3.143176 4.785055 4.446662 2.530378 3.093685 5.447089 5.158450 0.000000 11.388463 18.128671 2.802905 4.246249 2.178484 5.266931 1.109258 6.648135 2.181902 7.641564 7.202357 8.924606 8.546533 9.343450 10.762586 12.754326 13.383013 13.640955 14.762458 14.998004 15.536372 16.949021 3.119864 2.577120 4.448431 4.791671 3.093538 2.536763 5.123783 5.431940 1.774840 0.000000 13.190851 19.715223 4.779748 6.094001 3.539048 7.358540 2.204566 8.640599 1.105510 9.468401 9.234827 10.700503 10.489786 11.182913 12.541879 14.494664 14.960814 15.473432 16.305761 16.779934 17.185579 18.561943 4.938451 4.937665 6.259203 6.278152 3.821121 3.814593 7.432617 7.455927 2.530788 2.530141 0.000000 11.992294 18.385267 4.278403 5.308976 2.840959 6.714868 2.197665 7.826090 1.106359 8.748527 8.205661 9.864207 9.380663 10.165648 11.461840 13.260079 13.737577 14.198893 15.052073 15.477923 15.891860 17.246779 4.811505 4.462910 5.188129 5.514232 3.169381 2.609049 6.800285 7.060088 3.108210 2.547160 1.787200 0.000000 12.156882 18.495669 4.286193 5.313114 2.842424 6.730647 2.198629 7.839984 1.106464 8.515191 8.474460 9.657845 9.618330 10.177354 11.468377 13.401651 13.736953 14.467182 15.054177 15.726449 16.015032 17.362631 4.481116 4.815605 5.482490 5.216740 2.619894 3.157048 7.050236 6.852361 2.549090 3.108560 1.787076 1.785579 0.000000 5.851540 12.229994 4.777364 3.640934 5.935444 2.763968 7.173023 2.176901 8.395681 1.096506 3.435837 2.173738 3.921636 3.449758 4.670104 7.051419 7.413797 8.192380 8.767389 9.431584 9.700393 11.074821 4.596157 5.340763 4.304777 3.315287 5.756891 6.370312 3.681203 2.441718 7.051240 7.552796 9.278923 8.743578 8.313110 0.000000 4.992353 11.797892 4.506114 3.299589 5.492750 2.752421 6.804437 2.179886 7.915927 3.433886 1.097058 3.914219 2.168286 3.445443 4.690339 6.380730 7.331725 7.055163 8.677020 8.444781 9.185119 10.609308 5.204726 4.402161 2.784485 3.919927 5.887501 5.197034 2.585828 3.782227 7.287190 6.735805 8.845897 7.747306 8.235449 4.341419 0.000000 4.016258 9.850422 6.936196 5.551254 7.958079 4.735090 9.342822 3.452597 10.444741 2.176536 3.914800 1.097623 3.445253 2.181913 2.705864 4.956158 5.129067 6.182268 6.418271 7.283445 7.396833 8.722858 6.954281 7.464097 5.841052 5.158997 7.702121 8.170893 5.505378 4.767816 9.352551 9.736337 11.412155 10.645893 10.295384 2.502897 5.011817 0.000000 2.592217 9.290657 6.765502 5.345510 7.645714 4.741248 9.075994 3.464712 10.075210 3.919719 2.185985 3.433716 1.094786 2.168964 2.726599 3.925762 4.991457 4.552678 6.275897 5.933467 6.688845 8.105753 7.383515 6.839102 4.843194 5.575938 7.810415 7.305254 4.857234 5.586428 9.544663 9.131588 11.075608 9.855949 10.243421 5.016188 2.519927 4.338010 0.000000 2.119237 7.488870 8.651899 7.147352 9.580500 6.398964 11.056234 4.904927 12.069893 4.072021 4.646104 2.664969 3.490423 2.193741 1.111640 2.657587 2.812714 3.921300 4.097207 4.920812 5.002939 6.344820 8.887022 9.072768 7.107266 6.857643 9.375038 9.558450 6.979269 6.718861 11.237375 11.386197 13.095289 12.091889 11.952357 4.751964 5.615079 2.398900 3.821420 0.000000 2.753934 5.732805 10.248502 8.709963 10.918086 8.279310 12.451904 6.807484 13.254894 6.114300 6.332421 4.778242 5.062314 4.096909 2.816981 2.188642 1.095704 3.449454 2.168518 3.926218 3.444482 4.647819 10.611499 10.743540 8.473047 8.302460 10.599483 10.740770 8.897690 8.730957 12.746654 12.862302 14.333191 13.150592 13.037898 6.800988 7.152709 4.518642 5.015077 2.452022 0.000000 2.619163 5.745505 10.919938 9.472598 11.817402 8.711527 13.263374 7.300232 14.236693 7.223801 6.242524 6.119846 4.926005 4.831551 3.806411 2.168846 3.439275 1.094002 3.922963 2.178520 3.451128 4.658673 11.454916 10.983088 9.021749 9.579655 11.907413 11.461738 8.807355 9.374579 13.705884 13.316244 15.251821 13.979522 14.354662 8.203643 6.622127 6.414120 4.191697 4.358358 4.342929 0.000000 4.666525 3.546575 12.735225 11.194866 13.369399 10.754717 14.909224 9.267801 15.660878 8.570286 8.709030 7.201399 7.373034 6.484604 5.086682 3.453749 2.173457 3.923859 1.094745 3.448859 2.180434 2.702264 13.111888 13.212698 10.911671 10.787402 13.033302 13.144128 11.329005 11.204876 15.226216 15.319582 16.748943 15.510433 15.418675 9.228246 9.462335 6.843216 7.137497 4.663593 2.500790 5.017485 0.000000 4.600780 3.548930 13.298839 11.815011 14.131203 11.107050 15.611312 9.651238 16.518432 9.408947 8.659616 8.167585 7.295275 6.986240 5.707232 3.450713 3.925468 2.171893 3.448654 1.094439 2.182776 2.704931 13.820416 13.425319 11.360269 11.815664 14.135369 13.757472 11.274140 11.729135 16.055646 15.720475 17.559886 16.237523 16.565377 10.320343 9.083846 8.231866 6.600032 5.904451 5.020532 2.518603 4.350053 0.000000 C20H22N2 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 0 0 268.2273999999999 AuxInfo=1/0/N:9,7,5,3,4,6,10,11,12,13,19,20,17,18,22,15,8,21,14,16,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.1,22.2/rA:44N2N1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1s14;s1;s16;s16;s17;s18;s19s20;s2s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0273235 0.0572265 0.0563996 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= 79134 LenC2= 11081 LenP2D= 34499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.31D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -883.246465778925 -883.374301926072 -0.127836147147 -883.487472289486 -0.113170363413 -882.676427628470 0.811044661015 -883.496871248434 -0.820443619964 -883.599119154455 -0.102247906021 -883.599560172137 -0.000441017682 -883.599869271209 -0.000309099072 -883.599958546690 -0.000089275481 -883.599972533817 -0.000013987127 -883.599837344041 0.000135189776 -883.599837091442 0.000000252599 -883.599837522659 -0.000000431217 -883.599837585191 -0.000000062531 -883.599837630497 -0.000000045306 -883.599837631991 -0.000000001494 -883.599837632078 -0.000000000087 -883.599837632138 -0.000000000060 -883.599837632 18 8.788296409146e+02 -4.929263192827e+03 1.727168209556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135494. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 1.38D+03 2.77D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 4.04D+02 6.77D+00. 132 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.92D+00 1.77D-01. 132 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 9.24D-04 2.97D-03. 77 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.62D-07 7.89D-05. 9 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 2.81D-11 6.78D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 6.43D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 616 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 512.637 50.553 146.827 -0.820 4.282 188.517 831.949 123.221 244.384 5.462 20.557 393.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3218.400S Thu Sep 7 02:34:37 2017 -14.01544 -14.01296 -9.96322 -9.96114 -9.95322 -9.94624 -9.93364 -9.93167 -9.93083 -9.92878 -9.92696 -9.92447 -9.92267 -9.91824 -9.91753 -9.91674 -9.90831 -9.90110 -9.89553 -9.89252 -9.89192 -9.88275 -0.87427 -0.83497 -0.79930 -0.79022 -0.74167 -0.72349 -0.70677 -0.69937 -0.68933 -0.68384 -0.64705 -0.61476 -0.58570 -0.57343 -0.56593 -0.55212 -0.52851 -0.51993 -0.51668 -0.50983 -0.47670 -0.46232 -0.43694 -0.43371 -0.42183 -0.41433 -0.41156 -0.39572 -0.39340 -0.39050 -0.38529 -0.38349 -0.37156 -0.36721 -0.35860 -0.35398 -0.35217 -0.34496 -0.33220 -0.32641 -0.31906 -0.31828 -0.30735 -0.30446 -0.29881 -0.29521 -0.29207 -0.28885 -0.28681 -0.27903 -0.27554 -0.25435 -0.24901 -0.24098 -0.22368 -0.20577 -0.10880 -0.06435 -0.05738 -0.05105 -0.01189 -0.01059 0.03612 0.07261 0.07576 0.07969 0.08543 0.08787 0.09406 0.09754 0.10344 0.10524 0.10760 0.12620 0.12776 0.13250 0.13701 0.13956 0.14405 0.14644 0.14856 0.15348 0.15586 0.16153 0.16801 0.17113 0.17468 0.17768 0.18076 0.18683 0.18843 0.19126 0.19676 0.20865 0.21406 0.21813 0.22787 0.22957 0.23801 0.24024 0.25149 0.25462 0.25899 0.26473 0.26935 0.27461 0.27721 0.27966 0.28598 0.29162 0.29553 0.30131 0.30859 0.31075 0.31504 0.32092 0.32176 0.32991 0.33172 0.33935 0.34191 0.34257 0.34716 0.35746 0.35883 0.36653 0.36862 0.37018 0.37853 0.38124 0.38429 0.38933 0.39566 0.39950 0.40645 0.40897 0.41328 0.41818 0.42445 0.42683 0.43127 0.43214 0.44070 0.44506 0.45583 0.45699 0.46443 0.48185 0.48618 0.49319 0.50417 0.50952 0.52104 0.52820 0.53750 0.54272 0.57415 0.58718 0.59396 0.61042 0.61324 0.61712 0.62609 0.63642 0.65140 0.65303 0.66827 0.68520 0.69060 0.69909 0.70414 0.73632 0.75392 0.76608 0.79398 0.84250 0.84913 0.85717 0.87968 0.89731 0.90707 0.91413 0.93810 0.94365 0.95475 0.96709 0.97124 0.98681 0.99011 0.99474 1.00292 1.01346 1.03094 1.03491 1.04244 1.05781 1.07327 1.07669 1.08145 1.08964 1.10076 1.13515 1.15053 1.15362 1.16025 1.16890 1.18749 1.19328 1.21882 1.25813 1.26396 1.28527 1.33119 1.34008 1.38163 1.39527 1.43860 1.44946 1.50013 1.51847 22.27189 22.33601 22.48587 22.50091 22.51577 22.55140 22.56262 22.56985 22.58230 22.59358 22.62856 22.64967 22.65915 22.66622 22.67429 22.67992 22.69341 22.72149 22.75454 22.77410 31.48524 31.54742 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 43 44 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.073267 -0.026949 -0.353053 -0.387928 -0.356318 -0.572016 -0.355284 0.514209 -0.694532 -0.433946 -0.388992 -0.375233 -0.384101 0.439901 -0.391810 0.264375 -0.337691 -0.360384 -0.365470 -0.350682 0.392256 -0.259206 0.191674 0.189552 0.210824 0.212537 0.190885 0.190034 0.211067 0.210659 0.195597 0.195328 0.216800 0.210415 0.210334 0.238215 0.237149 0.226870 0.273040 0.223529 0.249956 0.259679 0.254883 0.257096 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 N N C C C C C C C C C C C C C C C C C C C C -0.073267 -0.026949 0.028173 0.035433 0.024601 -0.150290 0.035641 0.514209 -0.056983 -0.195732 -0.151843 -0.148363 -0.111061 0.439901 -0.168281 0.264375 -0.087735 -0.100705 -0.110587 -0.093586 0.392256 -0.259206 0.00000 -3.03658270e+00 -6.77031118e-01 -2.88235308e-01 5.12637061e+02 5.05528049e+01 1.46826989e+02 -8.19812660e-01 4.28235950e+00 1.88517180e+02 -5.0090 -1.2554 -0.0013 0.0007 0.0011 5.7384 13.7393 16.3092 38.3043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3858 15.8585 38.2582 41.1259 42.7159 50.0624 64.0710 85.4340 111.5877 122.9081 124.2653 132.4850 158.1744 171.2963 217.3988 224.8770 235.3119 268.9646 293.3458 337.7994 351.2258 402.8085 407.6314 414.1048 421.7604 460.6650 464.6439 491.6080 540.9390 548.8945 569.6870 591.3931 633.3352 643.2669 716.5504 723.3558 733.1626 738.7153 748.5949 788.2885 789.7261 827.7119 830.7857 840.9142 849.1563 862.7525 868.0137 875.7887 888.6144 959.2521 964.0666 975.4717 977.9806 987.4749 997.0124 1003.8587 1007.2538 1010.5591 1012.3597 1062.2334 1072.5661 1076.1772 1113.4608 1114.4841 1125.3748 1164.8396 1183.6222 1191.4387 1198.2299 1204.6604 1218.1581 1228.9674 1239.6745 1255.0238 1276.0716 1280.9771 1284.9398 1290.9186 1300.2594 1310.0116 1321.1718 1343.2964 1344.4123 1353.2064 1363.6591 1387.6564 1398.9361 1416.7751 1423.3470 1462.6728 1463.2794 1469.1773 1475.9812 1476.6340 1484.6805 1486.3628 1489.1467 1507.8338 1545.0630 1566.3689 1590.5207 1620.0288 1625.1176 2171.7563 2946.8360 2951.5799 2956.4082 2967.4045 2970.5289 2972.5054 2979.9532 2988.7387 3003.1727 3019.1111 3032.8639 3050.4755 3069.1456 3072.1519 3113.9764 3122.8634 3138.4056 3139.5213 3152.2846 3160.6270 3162.6708 3174.8391 5.4378 4.0416 2.2317 3.5060 3.7827 3.6849 3.0098 4.9864 1.9970 4.0717 4.8740 2.2035 6.8820 5.2432 4.3169 1.1514 2.9441 4.9300 4.4038 3.1173 3.4504 3.1015 2.9619 4.1368 3.0896 4.5822 5.9678 5.8401 3.3958 5.8673 2.7798 4.4250 6.9408 7.2048 6.0115 1.0652 3.4326 1.1339 3.7137 1.7428 1.8420 5.4285 1.5991 1.4063 1.6678 1.4732 2.3960 1.3313 1.8999 1.3951 1.3676 1.2135 1.3666 1.5465 1.4497 2.7632 3.6605 3.2415 3.0108 2.7517 1.3397 2.2904 2.3930 1.3635 1.3088 1.9985 1.1231 1.6678 1.8777 2.5777 2.2277 1.3529 1.3607 1.9976 1.1596 1.3587 1.0911 1.1054 1.2975 1.3928 1.4347 3.0083 1.5747 1.6480 2.3812 1.2154 2.8565 3.1256 4.0283 1.0745 1.0732 1.0804 1.0455 1.0763 1.0862 2.4377 1.0957 2.9219 6.9038 7.2502 6.1585 6.2845 6.7389 12.6281 1.0864 1.0589 1.0589 1.0591 1.0591 1.0364 1.0597 1.0975 1.1004 1.1021 1.1042 1.1046 1.1007 1.0993 1.0874 1.0893 1.0880 1.0963 1.0887 1.0952 1.0969 1.0978 0.0006 0.0006 0.0019 0.0035 0.0041 0.0054 0.0073 0.0214 0.0147 0.0362 0.0443 0.0228 0.1014 0.0906 0.1202 0.0343 0.0960 0.2101 0.2233 0.2096 0.2508 0.2965 0.2900 0.4180 0.3238 0.5729 0.7591 0.8316 0.5854 1.0415 0.5315 0.9118 1.6403 1.7565 1.8186 0.3284 1.0871 0.3646 1.2262 0.6381 0.6768 2.1912 0.6503 0.5859 0.7085 0.6461 1.0636 0.6016 0.8839 0.7564 0.7489 0.6803 0.7701 0.8885 0.8490 1.6406 2.1881 1.9504 1.8180 1.8294 0.9080 1.5629 1.7480 0.9978 0.9766 1.5977 0.9270 1.3949 1.5884 2.2040 1.9476 1.2040 1.2320 1.8538 1.1126 1.3136 1.0614 1.0853 1.2924 1.4083 1.4754 3.1983 1.6770 1.7780 2.6089 1.3789 3.2936 3.6964 4.8083 1.3544 1.3539 1.3740 1.3419 1.3827 1.4106 3.1731 1.4316 3.9140 9.7103 10.4807 9.1792 9.7178 10.4859 35.0922 5.5586 5.4349 5.4529 5.4948 5.5060 5.3952 5.5443 5.7760 5.8476 5.9186 5.9839 6.0563 6.1089 6.1129 6.2126 6.2588 6.3138 6.3668 6.3738 6.4461 6.4645 6.5194 0.3440 0.0953 0.2844 0.4674 0.5109 0.0958 0.2191 0.6109 0.4859 1.9987 0.3900 0.2059 2.5428 6.8131 7.2482 0.3952 3.8617 0.3737 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