Gaussian 09 GINC-KIMIK2105 CBGUSER 000145618 EM64L-G09RevD.01 20-Jul-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 272.21939999999984 0 1 AuxInfo=1/0/N:7,8,9,10,21,22,17,19,18,20,13,15,14,16,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44N2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s5;s5;s6;s6;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9475.inp" -scrdir="/scratch/" chk=000145618.chk nprocshared=8 mem=21GB #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 000145618 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 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 5 4 6 11 12 6 7 8 9 10 23 24 25 26 27 28 29 30 31 32 33 34 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 1.2441 1.4764 1.2443 1.4759 1.4049 1.405 1.5678 1.5393 1.5392 1.5396 1.5395 1.0966 1.0953 1.0955 1.0957 1.0967 1.0955 1.0953 1.0955 1.0964 1.0959 1.0956 1.0967 1.3917 1.3917 1.3917 1.3916 1.3949 1.0868 1.3948 1.0868 1.3949 1.0867 1.395 1.0867 1.3946 1.0861 1.3948 1.0861 1.395 1.0861 1.3949 1.086 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 1 1 1 6 6 7 2 2 2 5 5 9 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 3 3 13 4 4 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 11 12 6 7 8 7 8 8 5 9 10 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 15 15 14 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 111.0678 111.0889 109.1125 109.1253 108.3144 106.8648 106.9547 113.0303 112.8236 108.5101 108.9448 107.2641 106.2286 113.0395 112.784 108.2193 112.4979 111.2282 111.5918 106.6098 106.6715 107.9492 111.749 112.5393 111.0613 106.7053 107.9562 106.5337 111.3653 111.485 112.5122 107.986 106.5874 106.6094 111.7917 111.036 112.7041 107.8462 106.748 106.4031 119.7522 119.7892 120.4586 119.7541 119.7846 120.4613 119.7734 120.7044 119.5222 119.7772 120.7068 119.5161 119.7639 120.7056 119.5305 119.7616 120.707 119.5314 119.9982 120.0025 119.9994 119.9917 120.0069 120.0014 120.0002 120.0044 119.9954 119.9976 120.0063 119.9961 120.0057 120.0031 119.9912 120.0107 119.9952 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 6 4 4 4 1 1 2 2 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 9 9 9 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 5 5 5 4 6 6 6 11 11 12 12 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 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 11 6 7 8 12 5 9 10 13 15 14 16 2 9 10 2 9 10 2 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 179.9376 -177.9328 59.9972 -56.0578 179.9404 -177.3128 60.0052 -55.5544 89.9991 -89.9676 89.9975 -89.9772 -177.3498 -58.2093 64.962 -59.1358 60.0047 -176.824 64.4491 -176.4105 -53.2391 -65.5633 174.9117 54.2954 175.3809 55.856 -64.7603 49.4505 -70.0744 169.3093 -52.2513 67.7911 -172.8689 66.7427 -173.2149 -53.8749 -167.2065 -47.1641 72.1759 175.9231 55.2386 -64.4751 55.8164 -64.8681 175.4181 -69.8471 169.4684 49.7546 -52.1442 -172.6333 68.0997 67.131 -53.3581 -172.625 -167.0555 72.4554 -46.8115 -179.9562 0.062 0.0102 -179.9716 179.956 -0.0663 -0.0104 179.9673 -179.964 0.0594 0.0105 -179.9662 179.9676 -0.0663 -0.0068 179.9592 -0.008 -179.9956 179.974 -0.0136 -0.0074 179.9984 179.9695 -0.0247 0.0085 179.9976 -179.9695 0.0197 0.0002 -179.9991 -179.9663 0.0345 0.0061 -179.9928 179.9937 -0.0052 0.0008 -179.9942 179.9949 0.0 -0.0063 179.9925 -179.9955 0.0034 0.0029 179.9978 -179.9979 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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= 12966 LenP2D= 40554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.98D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00146 0.00229 0.00246 0.00288 0.00373 0.00378 0.00846 0.00994 0.02089 0.02119 0.02142 0.02150 0.02156 0.02157 0.02158 0.02161 0.02165 0.02167 0.02173 0.02177 0.02179 0.02192 0.02195 0.02223 0.02244 0.02827 0.04178 0.04367 0.05310 0.05399 0.05438 0.05486 0.05509 0.05617 0.05649 0.05697 0.05704 0.05859 0.06969 0.07882 0.09376 0.10329 0.14181 0.15098 0.15413 0.15750 0.15834 0.15868 0.15953 0.15991 0.15994 0.15999 0.15999 0.16000 0.16001 0.16001 0.16002 0.16005 0.16010 0.16020 0.16025 0.16081 0.16321 0.16518 0.16739 0.16874 0.18552 0.21474 0.21892 0.21957 0.21995 0.22691 0.22820 0.23496 0.23626 0.24460 0.24484 0.26221 0.28421 0.28591 0.29126 0.30071 0.31429 0.33308 0.33699 0.34051 0.34069 0.34144 0.34157 0.34163 0.34189 0.34207 0.34244 0.34400 0.34466 0.34954 0.35148 0.35198 0.35225 0.35250 0.35262 0.35267 0.35270 0.35276 0.35403 0.35552 0.36581 0.38480 0.42308 0.42358 0.42487 0.42656 0.44771 0.46251 0.46434 0.46519 0.46592 0.46718 0.46844 0.47188 0.47646 0.50801 0.52518 0.80318 0.86155 RFO step: Lambda=-8.42252532D-08. 1 2 3 0.00294327 0.00000355 0.00000000 0.00000205 0.00000003 0.00000003 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 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 2.44353 2.85845 2.44359 2.85822 2.73771 2.73783 3.01158 2.94102 2.91816 2.94046 2.91848 2.08687 2.08390 2.08382 2.08392 2.08261 2.08612 2.08394 2.08376 2.08695 2.08388 2.08613 2.08265 2.68663 2.67736 2.68660 2.67734 2.66088 2.06854 2.66090 2.06855 2.66797 2.06955 2.66798 2.06954 2.68060 2.07109 2.68056 2.07108 2.67250 2.06988 2.67253 2.06988 2.07076 2.07076 1.99653 1.99675 2.00343 2.00318 1.83069 1.82217 1.99891 1.94952 1.94726 1.91135 1.83065 1.82275 1.99867 1.94949 1.94694 1.91145 1.90999 1.91018 1.94662 1.90694 1.88668 1.90297 1.95823 1.92539 1.90546 1.86976 1.90082 1.90321 1.91012 1.94696 1.91043 1.90330 1.90635 1.88619 1.95868 1.90519 1.92525 1.90117 1.86945 1.90312 2.18030 2.00548 2.09738 2.18001 2.00566 2.09749 2.08515 2.07479 2.12324 2.08512 2.07478 2.12328 2.09547 2.06414 2.12357 2.09538 2.06413 2.12367 2.10194 2.09220 2.08905 2.10189 2.09229 2.08900 2.09226 2.09408 2.09684 2.09226 2.09407 2.09685 2.09416 2.09355 2.09548 2.09421 2.09353 2.09544 -3.09529 -2.38976 1.84094 -0.24913 -3.09706 -2.37655 1.85395 -0.23650 0.06278 -3.08613 0.06276 -3.08551 -3.09721 -1.13293 1.01277 -1.13357 0.83072 2.97642 1.01226 2.97655 -1.16093 -1.29192 2.90205 0.79482 3.02228 0.93308 -1.17415 0.85615 -1.23306 2.94289 -1.05425 1.02897 3.12009 1.02192 3.10514 -1.08693 -3.09380 -1.01059 1.08053 2.89883 0.79101 -1.29563 0.92961 -1.17822 3.01833 -1.23617 2.93918 0.85255 -1.05007 3.12372 1.03296 1.02565 -1.08375 3.10868 -3.09027 1.08352 -1.00724 3.13663 -0.00254 0.00271 -3.13646 -3.13959 0.00317 -0.00493 3.13783 3.13729 -0.00196 0.00270 -3.13654 -3.14033 0.00267 -0.00507 3.13793 0.00065 -3.13960 3.13975 -0.00050 0.00079 -3.13958 3.13996 -0.00040 0.00377 -3.13976 -3.13903 0.00063 0.00393 -3.13952 -3.13912 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-0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00016 -0.00016 0.00003 -0.00024 0.00024 -0.00011 0.00000 0.00003 0.00008 -0.00010 0.00011 0.00010 -0.00016 0.00002 0.00003 0.00014 0.00013 0.00013 -0.00012 -0.00017 -0.00011 -0.00001 -0.00008 0.00004 0.00006 -0.00003 0.00001 0.00002 0.00009 0.00018 -0.00002 -0.00014 -0.00013 0.00013 0.00001 -0.00004 0.00000 -0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00011 0.00011 0.00003 -0.00008 0.00005 -0.00002 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00159 -0.00159 -0.00179 -0.00014 0.00185 0.00203 0.00187 -0.00251 -0.00239 0.00240 0.00193 -0.00030 -0.00031 -0.00037 -0.00015 -0.00016 -0.00022 -0.00003 -0.00004 -0.00010 0.00011 0.00009 0.00006 0.00026 0.00024 0.00021 0.00016 0.00014 0.00012 -0.00075 -0.00073 -0.00074 -0.00111 -0.00109 -0.00110 -0.00103 -0.00101 -0.00102 -0.00081 -0.00085 -0.00086 -0.00067 -0.00072 -0.00072 -0.00061 -0.00065 -0.00066 -0.00020 -0.00028 -0.00025 -0.00024 -0.00033 -0.00029 -0.00041 -0.00050 -0.00046 0.00003 -0.00006 -0.00010 -0.00019 0.00005 -0.00006 0.00016 0.00005 -0.00040 -0.00041 0.00009 0.00008 0.00023 0.00015 -0.00022 -0.00030 -0.00003 0.00002 0.00006 0.00011 0.00004 0.00019 0.00005 0.00020 -0.00009 -0.00005 0.00002 0.00007 0.00020 0.00011 0.00029 0.00019 0.00010 0.00000 0.00005 -0.00004 -0.00006 0.00001 -0.00021 -0.00014 -0.00004 0.00006 -0.00008 0.00001 -0.00006 -0.00014 0.00003 -0.00004 2.44353 2.85839 2.44360 2.85804 2.73768 2.73779 3.01218 2.94073 2.91814 2.94022 2.91843 2.08691 2.08388 2.08383 2.08388 2.08260 2.08612 2.08393 2.08375 2.08699 2.08383 2.08614 2.08266 2.68661 2.67738 2.68658 2.67737 2.66085 2.06855 2.66088 2.06854 2.66796 2.06954 2.66796 2.06953 2.68060 2.07108 2.68055 2.07107 2.67250 2.06987 2.67254 2.06987 2.07076 2.07076 1.99658 1.99691 2.00327 2.00321 1.83045 1.82241 1.99880 1.94952 1.94729 1.91143 1.83054 1.82285 1.99877 1.94933 1.94696 1.91148 1.91013 1.91031 1.94674 1.90682 1.88651 1.90286 1.95822 1.92531 1.90550 1.86982 1.90080 1.90322 1.91014 1.94705 1.91060 1.90328 1.90621 1.88606 1.95880 1.90520 1.92521 1.90117 1.86937 1.90310 2.18031 2.00547 2.09739 2.18006 2.00565 2.09746 2.08515 2.07478 2.12326 2.08514 2.07473 2.12331 2.09548 2.06402 2.12368 2.09541 2.06406 2.12372 2.10192 2.09225 2.08901 2.10188 2.09231 2.08899 2.09223 2.09410 2.09685 2.09224 2.09410 2.09684 2.09419 2.09351 2.09548 2.09423 2.09351 2.09544 -3.09529 -2.39135 1.83934 -0.25092 -3.09720 -2.37469 1.85598 -0.23463 0.06026 -3.08852 0.06516 -3.08358 -3.09751 -1.13324 1.01240 -1.13372 0.83056 2.97620 1.01223 2.97651 -1.16103 -1.29182 2.90214 0.79488 3.02254 0.93332 -1.17394 0.85631 -1.23292 2.94301 -1.05499 1.02824 3.11935 1.02081 3.10405 -1.08803 -3.09483 -1.01160 1.07951 2.89802 0.79015 -1.29649 0.92893 -1.17894 3.01760 -1.23678 2.93853 0.85189 -1.05026 3.12344 1.03272 1.02540 -1.08408 3.10838 -3.09068 1.08302 -1.00770 3.13666 -0.00260 0.00261 -3.13665 -3.13954 0.00310 -0.00477 3.13788 3.13688 -0.00237 0.00279 -3.13646 -3.14010 0.00282 -0.00529 3.13763 0.00062 -3.13959 3.13981 -0.00040 0.00083 -3.13939 3.14002 -0.00020 0.00367 -3.13980 -3.13901 0.00070 0.00414 -3.13941 -3.13883 0.00080 -0.00170 -3.14092 3.13851 -0.00072 -0.00197 -3.14103 3.13824 -0.00082 -0.00045 3.13877 -3.14016 -0.00094 -0.00052 3.13854 -3.14015 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000014 0.008791 0.002943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.423122e-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 R45 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 5 4 6 11 12 6 7 8 9 10 23 24 25 26 27 28 29 30 31 32 33 34 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 1.2931 1.5126 1.2931 1.5125 1.4487 1.4488 1.5937 1.5563 1.5442 1.556 1.5444 1.1043 1.1028 1.1027 1.1028 1.1021 1.1039 1.1028 1.1027 1.1044 1.1027 1.1039 1.1021 1.4217 1.4168 1.4217 1.4168 1.4081 1.0946 1.4081 1.0946 1.4118 1.0952 1.4118 1.0952 1.4185 1.096 1.4185 1.096 1.4142 1.0953 1.4142 1.0953 1.0958 1.0958 -DE/DX = 0.0|-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 = -0.0001|-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 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 3 4 1 2 1 1 1 6 6 7 2 2 2 5 5 9 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 3 3 13 4 4 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 11 12 6 7 8 7 8 8 5 9 10 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 15 15 14 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 114.3926 114.4053 114.7882 114.7736 104.8906 104.4029 114.5289 111.6992 111.5698 109.5123 104.8884 104.4358 114.5151 111.6975 111.5514 109.5181 109.4342 109.445 111.5329 109.2598 108.0989 109.0324 112.1984 110.3166 109.1746 107.1291 108.9092 109.0459 109.4418 111.5525 109.4595 109.0512 109.226 108.0707 112.2239 109.1593 110.3087 108.929 107.1118 109.0409 124.9219 114.9057 120.1711 124.9054 114.916 120.1775 119.4702 118.8769 121.6527 119.4684 118.8763 121.6552 120.0618 118.2664 121.6717 120.0566 118.2662 121.6772 120.4323 119.874 119.6937 120.4295 119.8793 119.6911 119.8778 119.9818 120.1404 119.8778 119.9815 120.1406 119.9862 119.9517 120.0619 119.9897 119.9504 120.0598 -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 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 5 3 3 3 6 4 4 4 1 1 2 2 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 9 9 9 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 5 5 5 4 6 6 6 11 11 12 12 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 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 11 6 7 8 12 5 9 10 13 15 14 16 2 9 10 2 9 10 2 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 -177.3468 -136.923 105.4778 -14.2743 -177.4485 -136.166 106.2233 -13.5503 3.5968 -176.822 3.5957 -176.787 -177.4573 -64.9122 58.0277 -64.9486 47.5965 170.5364 57.9984 170.5436 -66.5166 -74.0218 166.2754 45.5399 173.1642 53.4614 -67.2741 49.0536 -70.6492 168.6153 -60.4039 58.9555 178.7678 58.5519 177.9113 -62.2764 -177.2617 -57.9023 61.9099 166.0909 45.3213 -74.2342 53.2625 -67.5071 172.9374 -70.8275 168.4029 48.8474 -60.1643 178.9762 59.1845 58.7653 -62.0941 178.1141 -177.0593 62.0813 -57.7104 179.7159 -0.1454 0.1552 -179.7061 -179.8853 0.1815 -0.2824 179.7843 179.7533 -0.1122 0.1548 -179.7108 -179.9277 0.1532 -0.2908 179.7902 0.0372 -179.8861 179.8945 -0.0287 0.0451 -179.8846 179.9067 -0.0229 0.2157 -179.8949 -179.8533 0.036 0.2254 -179.8813 -179.8583 0.035 -0.1032 -179.9619 179.8202 -0.0385 -0.1098 -179.9688 179.82 -0.039 -0.0238 179.8347 -179.913 -0.0545 -0.0261 179.8328 -179.9192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21939999999984 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1.094624 8.640906 3.443172 9.162978 2.190559 10.046002 3.932944 10.502108 3.455273 10.900115 4.666018 5.439985 3.957742 5.214577 5.168764 6.022593 3.200373 4.761046 4.892855 5.161689 3.669242 5.283237 0.000000 5.893278 2.518541 6.774962 2.788807 4.442027 3.955506 4.202408 4.546708 4.419395 5.069725 8.132572 2.173121 8.641435 1.094628 9.164928 3.443202 10.046416 2.190600 10.503795 3.932955 10.901147 3.455259 4.899319 3.203475 4.758691 5.161942 5.290403 3.674581 5.436475 3.952776 4.665325 5.213187 6.021513 5.168319 8.052338 0.000000 3.853157 7.053515 2.569406 7.758188 4.787664 5.963680 5.567266 4.530069 6.807203 5.787258 2.162472 8.952900 3.440123 9.475521 1.095158 9.828092 3.921227 10.755316 2.194603 11.069852 3.449880 11.494479 5.151389 6.516523 5.933287 4.301595 3.960748 5.570310 6.314294 7.371377 7.627829 5.530386 5.225771 6.827495 4.327130 9.004477 0.000000 7.047542 3.853363 7.754461 2.569642 5.955720 4.788254 6.803427 5.768314 5.579720 4.527908 8.951237 2.162456 9.474285 3.440146 9.828259 1.095153 10.755948 3.921300 11.071771 2.194659 11.496580 3.449927 7.621339 6.312713 7.370518 5.503747 6.806959 5.208293 6.528678 5.944664 5.173216 4.285013 5.569654 3.970073 9.001856 4.327110 9.637798 0.000000 4.899277 8.390732 4.709867 9.202181 6.396762 6.912992 6.832066 7.322253 6.638137 6.773559 3.439238 10.593961 2.172826 11.158339 3.922451 11.554291 1.095974 12.565054 3.443652 12.921706 2.180268 13.386905 6.885718 7.887681 6.335037 7.327060 7.243517 8.350960 5.585257 7.203583 7.197815 7.290962 5.757813 7.435817 2.528468 10.579558 5.017194 11.293675 0.000000 8.390398 4.898680 9.201850 4.709792 6.912544 6.396084 6.638701 6.772779 6.832155 7.321225 10.593553 3.439243 11.158268 2.172889 11.553720 3.922524 12.564964 1.095968 12.921199 3.443657 13.386657 2.180217 7.201798 5.586129 7.201442 7.286571 7.438013 5.757490 7.886942 6.333391 6.889529 7.323419 8.350078 7.244773 10.579742 2.528609 11.292962 5.017261 13.107157 0.000000 5.713256 9.254235 4.592158 9.959508 6.952465 7.989154 7.635777 6.965283 8.544955 7.673907 3.442911 11.246406 3.933904 11.826540 2.176830 12.096830 3.446785 13.148667 1.095333 13.395230 2.180691 13.883806 7.234521 8.677442 7.739594 6.712463 6.442295 8.037351 7.814880 9.156795 9.291428 7.563617 6.866166 8.612468 5.028262 11.332019 2.534265 11.814452 4.349310 13.699270 0.000000 9.248631 5.713183 9.954796 4.592340 7.981811 6.952760 8.541173 7.656428 7.646702 6.963451 11.243570 3.442858 11.824988 3.933914 12.094750 2.176833 13.148683 3.446812 13.394830 1.095335 13.884363 2.180709 9.285591 7.812838 9.155578 7.539424 8.593356 6.849438 8.688166 7.749596 7.254304 6.698774 8.036726 6.449827 11.330033 5.028275 11.811542 2.534352 13.699935 4.349290 14.108021 0.000000 6.090658 9.784728 5.366379 10.545148 7.561681 8.351447 8.122009 8.057856 8.465141 8.057034 3.921850 11.926828 3.443401 12.527343 3.439491 12.826028 2.182908 13.916257 2.180235 14.189162 1.095799 14.695779 7.913388 9.217558 7.885146 7.907814 7.732145 9.153932 7.519097 9.076323 9.104990 8.267230 7.065574 8.849865 4.361121 11.981316 4.360727 12.515914 2.508517 14.472673 2.513141 14.926554 0.000000 9.781364 6.090197 10.541862 5.366364 8.347020 7.561382 8.462995 8.046858 8.127904 8.056322 11.924520 3.921746 12.526220 3.443365 12.823678 3.439493 13.915888 2.182877 14.187728 2.180227 14.695279 1.095801 9.103282 7.517896 9.074503 8.252079 8.840125 7.055658 9.222894 7.889878 7.925855 7.898972 9.153083 7.736500 11.980403 4.361123 12.512793 4.360770 14.472914 2.508432 14.925027 2.513128 15.774702 0.000000 0.9764801 0.0949123 0.0946995 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= 244 245 246 247 247 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 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 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= 12792 LenP2D= 39948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.01D-03 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= 242 242 243 244 245 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -916.319958489122 -916.426857478049 -0.106898988926 -916.678552865478 -0.251695387430 -916.690144761124 -0.011591895646 -916.727884530883 -0.037739769758 -916.732889489829 -0.005004958946 -916.733348448820 -0.000458958991 -916.733365930570 -0.000017481750 -916.733713403989 -0.000347473419 -916.733714266638 -0.000000862649 -916.733714158493 0.000000108145 -916.733714455693 -0.000000297201 -916.733714506786 -0.000000051093 -916.733714508706 -0.000000001920 -916.733714509067 -0.000000000361 -916.733714509074 -0.000000000006 -916.733714509079 -0.000000000005 -916.733714509 17 9.136259893637e+02 -5.498474477290e+03 1.984570960639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 2818572288 MDV= 2206523177 LenX= 2206523177 LenY= 2206453040 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. 5.86399486e-03 6.40919559e-03 -4.36921856e-04 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 7 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 1 1 -0.039285888 0.002048156 -0.042423508 0.039011736 0.002888272 0.044013360 0.027146825 -0.001751496 0.032306298 -0.026922416 -0.000472539 -0.032264728 -0.017727907 -0.000959216 0.013343003 0.016992666 -0.002420241 -0.015203183 -0.009466840 0.009582360 0.003441586 -0.010052683 -0.009445695 0.003877856 0.008511532 0.009915750 -0.002500848 0.011878781 -0.010548966 -0.004516065 0.022313498 0.000117045 0.003698509 -0.022069718 -0.000010646 -0.003943493 0.000509161 0.015343921 0.002380857 -0.000521596 0.015441471 -0.002146290 0.000482194 -0.015443786 0.000560295 -0.000614914 -0.015467596 -0.000771846 0.004015710 0.007788428 -0.000817204 -0.004038529 0.007644437 0.000916221 0.004113261 -0.007361611 -0.001720764 -0.003959537 -0.007450611 0.001523091 0.013893328 0.000158678 -0.005827367 -0.014013359 0.000202925 0.005692863 0.005236350 -0.005260887 0.000381302 -0.006874412 -0.000994877 -0.001534460 0.000500066 0.005676388 -0.004013713 0.000952014 -0.004866251 -0.004175856 0.004661631 0.005107312 0.000621807 -0.007112833 0.000520683 -0.001116640 0.006753633 -0.001305482 0.001767135 -0.000367512 0.005828559 0.004054203 -0.005390061 -0.005262592 -0.000583208 -0.001139659 -0.004813475 0.004034364 0.007223892 0.000367724 0.001161113 -0.004663963 0.005310559 -0.000198249 -0.004660952 0.003853441 0.002255760 0.004697131 0.003886100 -0.002134671 -0.004655008 -0.004220136 0.001767573 0.004669795 -0.004167487 -0.001773535 0.002403634 0.005866985 -0.001038722 -0.002433405 0.005857715 0.001111916 0.002460546 -0.005710162 -0.001765004 -0.002473006 -0.005751520 0.001641658 0.006071770 0.000167161 -0.002490618 -0.006054956 0.000111205 0.002409202 0.044013360 0.011004846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.784430471173 -916.784506288179 -0.000075817006 -916.784506502868 -0.000000214689 -916.784506591311 -0.000000088442 -916.784506644999 -0.000000053688 -916.784506654786 -0.000000009787 -916.784506655195 -0.000000000409 -916.784506655263 -0.000000000069 -916.784506655231 0.000000000032 -916.784506655 9 9.120772161426e+02 -5.432215102252e+03 1.952730707702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 2818572288 MDV= 2206523177 LenX= 2206523177 LenY= 2206453040 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. (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 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 -14.039728 -14.039699 -14.034329 -14.034262 -9.937793 -9.937750 -9.937705 -9.937687 -9.917341 -9.917316 -9.915832 -9.915806 -9.915147 -9.915128 -9.913737 -9.913718 -9.912212 -9.912175 -9.879931 -9.879839 -9.871777 -9.871726 -0.942078 -0.939142 -0.792257 -0.786283 -0.761658 -0.719217 -0.690311 -0.683686 -0.682339 -0.672241 -0.623793 -0.619755 -0.606341 -0.598552 -0.558122 -0.555819 -0.547616 -0.534377 -0.504454 -0.482093 -0.454365 -0.444699 -0.427700 -0.422688 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31.486102 31.591395 31.592138 22.045105 22.045108 22.045856 22.045870 15.959531 15.954962 15.954959 15.958803 15.956281 15.956280 15.955952 15.955951 15.956046 15.956047 15.954768 15.954769 15.954823 15.954822 15.955557 15.955668 15.955379 15.955452 2.086130 2.115223 1.524648 1.538894 1.517642 1.687040 1.677220 1.609274 1.635479 1.539354 1.291132 1.681391 1.735314 1.428953 1.456317 1.459593 1.497062 1.581025 1.414109 1.282623 1.251323 1.423748 1.225439 1.288982 1.399908 1.249188 1.403697 1.237967 1.297483 1.179242 1.209073 1.181918 1.247831 1.384453 1.311297 1.166552 1.036527 1.202538 1.105551 1.432515 1.317776 1.184092 1.135185 1.328544 1.336253 1.273399 1.322818 1.478841 1.610562 1.402503 1.385184 1.137091 1.136059 1.348198 1.367758 1.970525 1.922180 1.850929 1.870384 1.385811 1.388043 1.710770 1.739245 1.497685 1.146724 1.256793 1.759868 1.737541 1.230497 1.538864 1.157329 1.174986 1.192887 1.208253 1.106127 1.178194 1.206946 1.198502 1.007803 1.458747 1.286703 1.300387 1.569717 1.223094 1.368739 1.296735 1.703486 1.178915 1.176020 1.262102 1.268358 1.473858 0.983190 1.018072 1.202491 1.220365 1.316907 1.451332 1.327101 1.251277 1.329962 1.591127 1.380053 1.374739 1.424522 1.477083 2.038643 1.906180 1.640309 2.087938 1.747285 1.432747 1.378025 1.326131 1.336998 1.343684 1.449184 1.641489 1.445233 1.949798 1.954274 1.314115 1.663647 1.854578 1.599720 1.496829 2.096212 1.770887 1.754195 1.631947 1.824599 1.824825 1.725457 2.022770 1.846858 1.834254 2.246080 2.254389 2.525110 2.336987 2.132517 2.346672 2.185581 2.027646 2.111566 1.705486 1.612140 2.086263 2.243978 2.362707 2.030846 2.109545 2.067429 2.110703 2.421872 2.269525 2.142803 2.628266 3.325256 2.520907 1.738171 2.058019 2.073604 2.065522 2.130160 2.119575 2.676680 2.732815 2.368203 2.150854 2.148555 2.250980 2.200942 2.352794 2.452460 2.804544 2.922304 2.865666 2.908864 2.914834 2.933534 2.901332 3.106954 2.747426 2.669977 3.076771 2.974726 3.015227 2.905552 2.727168 3.030943 2.684211 2.795003 2.745585 2.654685 2.598575 2.715150 2.624967 2.687882 2.634781 2.564329 2.557150 2.605250 2.634608 2.695467 3.021889 2.685825 2.755856 3.168577 2.707233 2.680573 3.007767 2.983286 2.789917 2.935562 2.956797 3.595265 4.154039 4.172444 4.093347 57.411329 57.411409 57.418754 57.409043 57.409111 57.405743 57.405838 57.392647 57.392250 57.398578 57.397145 57.398157 57.397277 57.399084 57.389507 57.386269 57.381295 57.381252 80.094676 80.092771 80.041346 80.043115 9.120772161426D+02 PT18255.600S 2017-07-20T01:08:46.000+02:00 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 N 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 H H -0.070302 -0.070479 -0.066296 -0.065865 0.228767 0.227438 -0.805299 -0.806565 -0.805934 -0.808534 0.348192 0.348757 -0.403057 -0.403230 -0.403497 -0.403398 -0.201325 -0.201454 -0.201252 -0.201322 -0.247891 -0.247844 0.247662 0.253674 0.223806 0.227033 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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|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 -14.03973 -14.03970 -14.03433 -14.03426 -9.93779 -9.93775 -9.93771 -9.93769 -9.91734 -9.91732 -9.91583 -9.91581 -9.91515 -9.91513 -9.91374 -9.91372 -9.91221 -9.91217 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0.52663 0.90727 0.85406 0.84151 -0.01460 0.14895 0.19314 1.17442 0.81415 0.75638 0.52664 0.90704 0.85083 0.84498 -0.01410 0.15071 0.19088 1.17442 0.81418 0.75663 0.51868 0.91569 0.85613 0.83374 0.04919 0.15519 0.13023 1.17442 0.81418 0.75662 0.51869 0.91540 0.85328 0.83687 0.04941 0.15898 0.12622 1.17444 0.81416 0.75890 0.53235 0.93208 0.83729 0.82497 0.14910 0.08773 0.12532 1.17444 0.81416 0.75890 0.53236 0.93178 0.83445 0.82812 0.14928 0.09234 0.12052 0.51025 0.27051 0.50737 0.24932 0.51143 0.25135 0.51098 0.26473 0.50848 0.25765 0.50880 0.26090 0.50735 0.24926 0.51142 0.25140 0.51027 0.27064 0.51096 0.26464 0.50878 0.26082 0.50856 0.25819 0.51010 0.22146 0.51009 0.22138 0.51173 0.23553 0.51173 0.23551 0.51526 0.25605 0.51526 0.25605 0.51544 0.25285 0.51544 0.25286 0.51542 0.25356 0.51542 0.25357 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 N 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 H H -0.121777 -0.121826 -0.091383 -0.091210 0.231160 0.230696 -0.751065 -0.752252 -0.751735 -0.752027 0.167273 0.167384 -0.300084 -0.300271 -0.339722 -0.339743 -0.201906 -0.201919 -0.204069 -0.204063 -0.236346 -0.236348 0.219242 0.243313 0.237224 0.224289 0.233866 0.230299 0.243382 0.237179 0.219089 0.224402 0.230393 0.233256 0.268440 0.268524 0.252743 0.252763 0.228698 0.228692 0.231712 0.231708 0.231017 0.231002 0.00000 1.80504990e-03 1.10957179e-01 3.88752910e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0046 0.2820 0.0099 0.2822 -99.6337 -128.0941 -129.4653 0.0944 -5.5504 0.0007 19.4307 -9.0298 -10.4009 0.0944 -5.5504 0.0007 0.2925 24.0939 -0.0001 0.6550 -32.4931 -0.0990 -0.8978 14.8979 -0.2339 -41.8619 -11225.0361 -876.4619 -918.4111 2.5554 -190.7275 -3.5131 0.9531 139.6839 1.2630 -2345.7028 -2407.9152 -287.8649 0.1698 83.4789 -0.5622 0 -916.7845067 7.843E-9 2.778E-5 14.4462187,-6.7134064,-7.7328124,0.0702212,-4.1265853,0.0005304 C01 [X(C18H22N4)] 0.001805 0.1109572 0.0038875 @ -0.000033618 0.000001481 -0.000007193 0.000062842 0.000012395 -0.000013179 0.000015584 -0.000022051 0.000020676 -0.000039693 0.000009003 -0.000028901 0.000084005 0.000074568 0.000140896 -0.000093156 0.000014789 -0.000112969 -0.000004821 -0.000100184 -0.000071558 0.000023253 -0.000015918 -0.000013168 0.000001722 -0.000060766 0.000052188 -0.000008524 0.000012868 0.000009247 -0.000030137 -0.000002766 -0.000029785 0.000052437 -0.000005843 0.000045687 0.000008470 -0.000001422 0.000015336 -0.000045930 0.000004315 -0.000004730 0.000035736 -0.000008022 0.000005247 -0.000024417 -0.000006140 0.000002479 -0.000003320 0.000001149 -0.000010401 0.000017684 0.000003532 0.000011494 -0.000011790 -0.000005213 -0.000002234 0.000000702 -0.000004628 -0.000004229 -0.000010074 0.000004755 -0.000006742 0.000005268 0.000000514 0.000000218 0.000003072 0.000019628 0.000015420 0.000009168 0.000012102 0.000011845 0.000001915 0.000010345 0.000019131 -0.000002167 0.000011806 0.000007569 0.000000963 -0.000002691 -0.000004496 0.000001624 0.000004594 0.000000476 -0.000009533 0.000004174 0.000000831 -0.000001609 0.000005456 -0.000013801 -0.000004121 0.000011667 -0.000010212 0.000003582 0.000010680 -0.000015991 0.000000766 -0.000002454 -0.000003826 -0.000001306 -0.000004515 0.000002697 -0.000007330 -0.000004971 -0.000007520 0.000005370 -0.000008920 0.000000970 -0.000008393 0.000008335 -0.000003050 0.000004834 0.000011672 0.000001612 0.000002952 -0.000000937 0.000004676 0.000000072 0.000000425 -0.000003761 -0.000001283 -0.000001563 -0.000009898 -0.000000195 0.000004953 0.000009111 -0.000002873 0.000002484 -0.000002839 0.000002266 0.000001315 0.000002679 272.21939999999984 AuxInfo=1/0/N:7,8,9,10,21,22,17,19,18,20,13,15,14,16,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44N2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s5;s5;s6;s6;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000145618 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21939999999984 0 1 AuxInfo=1/0/N:7,8,9,10,21,22,17,19,18,20,13,15,14,16,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44N2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s5;s5;s6;s6;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15882.inp" -scrdir="/scratch/" chk=000145618-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 000145618 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 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000485 0.000085 0.077898 0.026090 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.250456e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.6226856828 264 616 264 79 79 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 0 272.21939999999984 AuxInfo=1/0/N:7,8,9,10,21,22,17,19,18,20,13,15,14,16,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44N2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s5;s5;s6;s6;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.763586 0.000000 1.293058 4.717828 0.000000 4.714694 1.293091 5.575437 0.000000 1.512629 2.462942 2.361268 3.522563 0.000000 2.463075 1.512506 3.527221 2.361355 1.593660 0.000000 2.425140 2.996581 3.244958 4.265706 1.556319 2.606904 0.000000 2.571407 2.911453 2.716191 3.669705 1.544225 2.594967 2.532235 0.000000 2.996079 2.425350 4.267310 3.252176 2.606635 1.556025 2.982139 3.967104 0.000000 2.911597 2.571251 3.679937 2.714264 2.594826 1.544396 3.967355 3.150771 2.532222 0.000000 2.311199 6.001116 1.448733 6.828669 3.691074 4.671954 4.419327 4.158766 5.126557 4.624507 0.000000 5.998280 2.311093 6.827785 1.448796 4.667843 3.691071 5.125097 4.614889 4.425669 4.157183 8.145165 0.000000 2.805708 6.458738 2.545235 7.308274 4.315998 5.017294 4.884684 5.156031 5.050432 4.979922 1.421703 8.674206 0.000000 6.457733 2.805138 7.308355 2.545084 5.015884 4.315416 5.050512 4.976872 4.886305 5.154783 8.674449 1.421686 9.212626 0.000000 3.568905 7.094379 2.415556 7.850205 4.775638 5.851269 5.514642 4.866738 6.470933 5.670833 1.416797 9.127548 2.460331 9.672830 0.000000 7.089653 3.568929 7.847247 2.415740 5.844805 4.775930 6.467962 5.655468 5.524573 4.864848 9.126184 1.416786 9.671884 2.460385 10.041133 0.000000 4.209503 7.849802 3.806834 8.663258 5.719270 6.390582 6.243801 6.488961 6.347104 6.235708 2.444104 10.047509 1.408076 10.614203 2.826499 11.007327 0.000000 7.848295 4.208954 8.662201 3.806764 6.388522 5.718740 6.346606 6.231155 6.246259 6.487699 10.046799 2.444075 10.613851 1.408088 11.006842 2.826578 12.016825 0.000000 4.757194 8.383976 3.729123 9.128165 6.078537 7.067324 6.752729 6.268216 7.528148 6.802903 2.450427 10.444670 2.838571 11.019577 1.411831 11.336201 2.453055 12.368932 0.000000 8.379295 4.757026 9.124484 3.729239 7.061058 6.078650 7.525067 6.788083 6.761932 6.266446 10.442528 2.450356 11.018367 2.838579 11.334841 1.411833 12.369020 2.453094 12.654927 0.000000 5.013162 8.715690 4.270906 9.490399 6.474329 7.298533 7.064290 6.965614 7.476554 7.047026 2.826055 10.860447 2.453216 11.446440 2.445930 11.777936 1.418512 12.832191 1.414227 13.132131 0.000000 8.712398 5.012729 9.487568 4.270887 7.294124 6.474056 7.474497 7.036860 7.070260 6.964056 10.858600 2.825949 11.445476 2.453175 11.776369 2.445945 12.832032 1.418492 13.131471 1.414243 13.618969 0.000000 2.771469 3.925883 3.182224 5.150543 2.187547 3.557295 1.104326 2.677257 4.044459 4.773379 4.299694 5.937858 4.929814 5.775140 5.201581 7.265321 6.211934 6.996069 6.435654 8.269582 6.870171 8.153972 0.000000 3.387659 2.584098 4.229982 3.836946 2.186518 2.784581 1.102751 2.854229 3.165105 4.267207 5.476451 4.432272 5.953776 4.133517 6.544021 5.826584 7.323907 5.367883 7.815732 6.759361 8.155774 6.567751 1.799717 0.000000 2.560556 3.528124 3.548201 4.801070 2.213116 2.928331 1.102709 3.497536 2.716950 4.278438 4.454484 5.713100 4.596051 5.638303 5.681236 7.060963 5.898418 6.937601 6.781672 8.137661 6.874905 8.085757 1.786648 1.795860 0.000000 2.872350 3.298253 2.807716 3.729505 2.210765 2.854110 3.512886 1.102760 4.339792 2.826353 4.133835 4.765786 5.194594 5.393085 4.700480 5.586702 6.458567 6.619555 6.075006 6.781989 6.836113 7.233092 3.709008 3.865562 4.374546 0.000000 2.832343 3.920317 2.574034 4.743029 2.186545 3.555275 2.755936 1.102071 4.781302 4.124433 3.936470 5.600982 5.083885 5.814192 4.429654 6.655218 6.336862 7.004800 5.833173 7.718749 6.656472 7.873206 2.438061 3.222795 3.720199 1.773845 0.000000 3.503576 2.543261 3.799492 3.210066 2.173271 2.838910 2.772587 1.103929 4.210669 3.568496 5.247012 3.864851 6.195755 4.070516 5.955526 4.935110 7.550332 5.247665 7.360756 5.945587 8.060653 6.078981 2.991397 2.649020 3.823722 1.795483 1.796452 0.000000 2.582070 3.387416 3.836555 4.236137 2.782696 2.186235 3.162135 4.265636 1.102774 2.855714 4.432149 5.481933 4.132452 5.954641 5.827729 6.553365 5.367662 7.325601 6.760882 7.824471 6.568744 8.161124 4.088850 3.663149 2.657167 4.598088 4.925075 4.747074 0.000000 3.530436 2.559644 4.802416 3.554326 2.930259 2.213078 2.719806 4.279724 1.102678 3.497356 5.714512 4.459835 5.640289 4.596309 7.062121 5.690193 6.939613 5.899481 8.139045 6.789918 8.087538 6.879759 3.796552 2.662339 2.315527 4.873901 5.002567 4.350933 1.796065 0.000000 3.924027 2.774081 5.152723 3.195284 3.557108 2.187647 4.045367 4.773628 1.104368 2.676096 5.939252 4.312149 5.772818 4.935583 7.269783 5.219701 6.994488 6.219164 8.273849 6.452877 8.155658 6.882676 5.122275 4.093843 3.794005 4.987975 5.684673 4.930389 1.799394 1.786338 0.000000 3.301579 2.870774 3.744976 2.797443 2.855967 2.211217 4.341595 2.828403 3.512903 1.102740 4.780526 4.124762 5.400127 5.189743 5.608555 4.687345 6.628220 6.452908 6.802923 6.062940 7.248278 6.827195 4.990239 4.599620 4.874540 2.182576 3.791017 3.209592 3.867578 4.374368 3.707468 0.000000 2.541332 3.503349 3.218587 3.798574 2.836946 2.173226 4.209551 3.565799 2.773889 1.103932 3.873687 5.246209 4.072739 6.194804 4.949668 5.954799 5.251794 7.549433 5.959881 7.360023 6.088860 8.059793 4.927376 4.747628 4.349588 3.205753 4.358679 4.235198 2.652115 3.825298 2.991247 1.795692 0.000000 3.919304 2.833771 4.752534 2.579018 3.555200 2.186609 4.781448 4.125730 2.754346 1.102090 5.609774 3.940887 5.815097 5.085646 6.671165 4.436690 7.007403 6.339247 7.734259 5.839573 7.882855 6.660836 5.684630 4.927528 4.999828 3.790103 5.151155 4.363588 3.222626 3.717859 2.435129 1.773646 1.796415 0.000000 2.519361 5.892326 2.789118 6.773022 3.956508 4.440495 4.422312 5.070719 4.200210 4.542963 2.173141 8.131231 1.094625 8.640906 3.443172 9.162978 2.190559 10.046001 3.932944 10.502108 3.455273 10.900115 4.666018 5.439985 3.957742 5.214577 5.168764 6.022593 3.200373 4.761046 4.892855 5.161688 3.669241 5.283237 0.000000 5.893279 2.518542 6.774962 2.788808 4.442027 3.955506 4.202408 4.546708 4.419395 5.069726 8.132572 2.173121 8.641435 1.094628 9.164928 3.443202 10.046416 2.190600 10.503795 3.932955 10.901147 3.455258 4.899318 3.203476 4.758691 5.161942 5.290404 3.674581 5.436475 3.952776 4.665325 5.213186 6.021512 5.168319 8.052338 0.000000 3.853158 7.053515 2.569407 7.758188 4.787665 5.963680 5.567266 4.530069 6.807203 5.787258 2.162473 8.952900 3.440123 9.475521 1.095158 9.828093 3.921228 10.755316 2.194603 11.069852 3.449880 11.494479 5.151389 6.516523 5.933287 4.301595 3.960749 5.570311 6.314294 7.371378 7.627829 5.530387 5.225771 6.827495 4.327130 9.004477 0.000000 7.047543 3.853363 7.754461 2.569642 5.955720 4.788253 6.803428 5.768314 5.579720 4.527909 8.951237 2.162455 9.474285 3.440146 9.828259 1.095153 10.755949 3.921300 11.071771 2.194659 11.496580 3.449926 7.621339 6.312713 7.370518 5.503748 6.806960 5.208293 6.528678 5.944664 5.173216 4.285014 5.569654 3.970074 9.001856 4.327109 9.637799 0.000000 4.899276 8.390732 4.709867 9.202181 6.396762 6.912992 6.832066 7.322253 6.638136 6.773559 3.439237 10.593960 2.172826 11.158339 3.922452 11.554291 1.095974 12.565053 3.443651 12.921706 2.180268 13.386905 6.885718 7.887681 6.335037 7.327060 7.243517 8.350960 5.585257 7.203583 7.197815 7.290962 5.757813 7.435816 2.528468 10.579558 5.017194 11.293675 0.000000 8.390398 4.898680 9.201850 4.709793 6.912544 6.396084 6.638701 6.772779 6.832156 7.321226 10.593553 3.439244 11.158268 2.172889 11.553720 3.922524 12.564965 1.095968 12.921199 3.443657 13.386657 2.180217 7.201798 5.586129 7.201441 7.286571 7.438014 5.757490 7.886942 6.333391 6.889530 7.323419 8.350078 7.244774 10.579742 2.528609 11.292962 5.017260 13.107157 0.000000 5.713255 9.254234 4.592158 9.959507 6.952465 7.989154 7.635777 6.965283 8.544954 7.673906 3.442911 11.246406 3.933903 11.826540 2.176830 12.096830 3.446784 13.148666 1.095333 13.395231 2.180690 13.883805 7.234521 8.677442 7.739594 6.712463 6.442295 8.037351 7.814880 9.156795 9.291428 7.563617 6.866166 8.612468 5.028262 11.332019 2.534265 11.814452 4.349310 13.699271 0.000000 9.248631 5.713184 9.954796 4.592341 7.981811 6.952760 8.541173 7.656429 7.646702 6.963452 11.243570 3.442858 11.824989 3.933914 12.094750 2.176833 13.148684 3.446812 13.394830 1.095335 13.884363 2.180709 9.285591 7.812838 9.155577 7.539424 8.593357 6.849438 8.688166 7.749596 7.254304 6.698774 8.036726 6.449827 11.330033 5.028275 11.811542 2.534352 13.699935 4.349290 14.108021 0.000000 6.090657 9.784727 5.366379 10.545148 7.561681 8.351448 8.122009 8.057855 8.465140 8.057033 3.921850 11.926827 3.443400 12.527343 3.439491 12.826028 2.182907 13.916257 2.180234 14.189162 1.095799 14.695779 7.913388 9.217558 7.885146 7.907814 7.732144 9.153932 7.519097 9.076323 9.104990 8.267230 7.065574 8.849864 4.361122 11.981316 4.360726 12.515914 2.508518 14.472673 2.513140 14.926554 0.000000 9.781364 6.090197 10.541861 5.366364 8.347020 7.561381 8.462996 8.046858 8.127904 8.056323 11.924520 3.921746 12.526220 3.443365 12.823678 3.439492 13.915888 2.182877 14.187728 2.180227 14.695279 1.095801 9.103281 7.517896 9.074502 8.252079 8.840125 7.055658 9.222894 7.889878 7.925854 7.898971 9.153082 7.736500 11.980403 4.361123 12.512794 4.360769 14.472913 2.508432 14.925027 2.513127 15.774701 0.000000 C18H22N4 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 0 272.21939999999984 AuxInfo=1/0/N:7,8,9,10,21,22,17,19,18,20,13,15,14,16,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44N2N2N2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s5;s5;s6;s6;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9764802 0.0949123 0.0946995 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= 12792 LenP2D= 39948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.01D-03 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= 242 242 242 242 243 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -916.398972748530 -916.457805725588 -0.058832977058 -916.679508958499 -0.221703232911 -915.286377451028 1.393131507471 -916.627340465381 -1.340963014352 -916.772055783727 -0.144715318346 -916.780877184129 -0.008821400403 -916.784262570312 -0.003385386182 -916.784436248797 -0.000173678486 -916.784471693679 -0.000035444882 -916.784497607906 -0.000025914227 -916.784497591863 0.000000016043 -916.784498105084 -0.000000513221 -916.784498276197 -0.000000171112 -916.784498302937 -0.000000026740 -916.784498305704 -0.000000002768 -916.784498305926 -0.000000000222 -916.784498305952 -0.000000000025 -916.784498305944 0.000000000007 -916.784498306 19 9.120772462345e+02 -5.432215040112e+03 1.952730609888e+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=621135354. 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= 1.46D-14 1.00D-09 XBig12= 9.24D+02 1.99D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.26D+02 2.88D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 6.17D-01 7.60D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.63D-04 1.05D-03. 75 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.18D-08 1.50D-05. 7 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.80D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 9.80D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 613 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.284 21.298 166.961 -0.975 0.413 173.298 672.737 33.326 310.400 -1.382 1.846 342.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4261.300S 2017-07-21T15:27:41.000+02:00 -14.03972 -14.03970 -14.03433 -14.03426 -9.93780 -9.93775 -9.93771 -9.93769 -9.91734 -9.91732 -9.91583 -9.91581 -9.91514 -9.91513 -9.91374 -9.91372 -9.91221 -9.91218 -9.87992 -9.87985 -9.87178 -9.87172 -0.94208 -0.93914 -0.79226 -0.78628 -0.76166 -0.71922 -0.69031 -0.68369 -0.68234 -0.67224 -0.62379 -0.61975 -0.60634 -0.59855 -0.55812 -0.55582 -0.54762 -0.53438 -0.50445 -0.48209 -0.45436 -0.44470 -0.42770 -0.42269 -0.41188 -0.41027 -0.40692 -0.39563 -0.39455 -0.38292 -0.38260 -0.37801 -0.37771 -0.36458 -0.35975 -0.35187 -0.34264 -0.33527 -0.33080 -0.32465 -0.32380 -0.31784 -0.31722 -0.31281 -0.30999 -0.30675 -0.30252 -0.29828 -0.29116 -0.27415 -0.27407 -0.23508 -0.23503 -0.22637 -0.22283 -0.17486 -0.17320 -0.10570 -0.09797 -0.04455 -0.04447 -0.01678 -0.01534 0.09134 0.09197 0.09480 0.10053 0.10082 0.10537 0.11146 0.11687 0.12380 0.12689 0.12888 0.13048 0.13473 0.13661 0.13711 0.14254 0.14920 0.15269 0.15485 0.15817 0.16107 0.16627 0.17127 0.17679 0.18504 0.18921 0.19823 0.20228 0.21006 0.21067 0.21220 0.22448 0.22889 0.23306 0.23874 0.24172 0.25003 0.25320 0.26489 0.27124 0.27180 0.27248 0.27554 0.27563 0.28690 0.29248 0.29605 0.30612 0.30922 0.32535 0.32749 0.32920 0.33264 0.34168 0.34264 0.34454 0.34955 0.35375 0.36305 0.36835 0.36926 0.37034 0.37822 0.38106 0.38791 0.38934 0.38961 0.39332 0.39456 0.40442 0.40563 0.41078 0.41171 0.42170 0.42326 0.42856 0.43258 0.43442 0.44844 0.46401 0.47141 0.47348 0.47575 0.47837 0.49349 0.50737 0.51866 0.52255 0.54037 0.57178 0.57654 0.59299 0.59993 0.60707 0.61614 0.61761 0.62500 0.62960 0.64664 0.64695 0.66063 0.66520 0.67159 0.68426 0.68906 0.69781 0.72681 0.73320 0.74351 0.77124 0.80950 0.82920 0.89341 0.89850 0.89925 0.90454 0.92194 0.92312 0.93099 0.94474 0.95267 0.96822 0.97531 0.99066 0.99524 1.02382 1.03697 1.03823 1.05782 1.06478 1.09171 1.11427 1.12054 1.12118 1.13251 1.13368 1.15793 1.16210 1.16479 1.17705 1.18638 1.21614 1.23873 1.25299 1.25719 1.26192 1.29267 1.30273 1.35459 1.35760 1.35909 1.46938 1.47337 1.49106 1.52571 1.54016 1.57441 22.26914 22.27191 22.50017 22.53250 22.53270 22.54856 22.54883 22.62763 22.62789 22.63333 22.66019 22.66069 22.66723 22.66825 22.68078 22.68100 22.76225 22.76232 31.43945 31.48610 31.59140 31.59214 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 N 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 H H -0.121701 -0.121862 -0.091337 -0.091225 0.230658 0.230913 -0.750816 -0.751999 -0.751822 -0.752004 0.167212 0.167459 -0.300065 -0.300231 -0.339733 -0.339840 -0.201893 -0.201979 -0.204063 -0.204035 -0.236331 -0.236340 0.219208 0.243265 0.237183 0.224255 0.233834 0.230263 0.243410 0.237192 0.219108 0.224383 0.230369 0.233254 0.268430 0.268517 0.252747 0.252801 0.228697 0.228714 0.231705 0.231693 0.231008 0.231001 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 N N C C C C C C C C C C C C C C C C C C -0.121701 -0.121862 -0.091337 -0.091225 0.230658 0.230913 -0.051161 -0.063648 -0.052113 -0.063997 0.167212 0.167459 -0.031635 -0.031714 -0.086987 -0.087039 0.026804 0.026735 0.027642 0.027658 -0.005323 -0.005339 0.00000 1.80229843e-03 3.10366785e-03 1.10977602e-01 4.14284149e+02 2.12983565e+01 1.66961367e+02 -9.75277691e-01 4.12784434e-01 1.73298474e+02 -13.4480 -1.3102 -0.0005 0.0003 0.0007 5.4137 12.1609 19.8776 22.1696 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 11.7351 19.5592 21.8311 28.8850 72.2728 90.2946 92.7909 97.1757 112.4931 180.7520 193.4458 206.7132 207.2934 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