Gaussian 09 GINC-KIMIK2131 CBGUSER 000029122 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.18729999999988 0 1 AuxInfo=1/0/N:14,15,11,12,6,17,19,8,10,18,5,7,16,9,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35NNNN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s1s5;s7;s9;s2;s11;s12s14;s3s13;s13;s4s16;s4s17;s6;s6;s8;s8;s10;s1;s11;s2;s12;s14;s15;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20909.inp" -scrdir="/scratch/" chk=000029122.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029122 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 14 14 14 14 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 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 9 10 25 8 13 27 16 34 35 18 19 6 7 10 8 20 21 9 11 22 23 12 24 14 26 15 28 16 17 15 29 30 18 19 31 32 33 1.3769 1.3691 1.0107 1.4448 1.3852 1.0116 1.4066 1.0096 1.0118 1.352 1.3519 1.4771 1.423 1.3757 1.5409 1.0984 1.0971 1.3966 1.409 1.0969 1.0964 1.3993 1.0812 1.3997 1.0863 1.3978 1.0847 1.4045 1.4038 1.3935 1.0868 1.087 1.3856 1.3856 1.0847 1.086 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 13 16 16 34 18 6 6 7 5 5 5 8 8 20 5 5 9 2 2 2 6 6 22 1 1 7 1 1 5 7 7 14 9 9 15 2 2 16 11 11 15 12 12 14 3 3 13 13 13 19 4 4 16 4 4 17 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 25 25 13 27 27 34 35 35 19 7 10 10 8 20 21 20 21 21 9 11 11 6 22 23 22 23 23 7 12 12 5 24 24 14 26 26 15 28 28 16 17 17 15 29 29 14 30 30 13 18 18 19 31 31 16 32 32 17 33 33 110.1718 124.862 124.9661 123.679 118.3627 117.5262 121.2964 119.5879 119.0813 116.3658 126.5659 125.7124 107.7217 114.2061 109.2516 109.7957 108.9328 108.5167 105.7963 107.0653 134.1671 118.7676 110.543 110.2306 110.3565 109.1328 108.0271 108.4909 107.1082 130.224 122.6677 107.9329 120.3501 131.7168 119.1967 120.9845 119.8187 117.5449 121.4698 120.9853 121.9573 120.1969 117.8458 120.7791 119.5196 119.7013 121.0439 119.4029 119.5532 120.9916 120.163 118.8453 118.8603 122.6846 118.4551 124.0389 114.5349 121.4262 124.0439 115.147 120.8091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 25 25 9 9 25 25 13 13 13 27 27 27 8 8 27 27 34 34 35 35 19 19 18 18 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 11 11 5 5 9 9 1 1 7 7 7 7 26 26 9 9 28 28 2 2 17 17 2 2 16 16 11 11 29 29 3 3 13 13 13 13 31 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 10 10 10 10 8 8 8 8 8 8 13 13 13 13 16 16 16 16 18 18 19 19 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 7 12 7 12 5 24 5 24 6 22 23 6 22 23 16 17 16 17 13 18 13 18 16 32 17 33 8 20 21 8 20 21 9 11 9 11 1 24 1 24 2 22 23 2 22 23 2 22 23 1 12 1 12 14 26 14 26 15 28 15 28 15 29 15 29 14 30 14 30 3 18 3 18 19 31 19 31 12 30 12 30 4 32 4 32 4 33 4 33 0.0212 -179.9892 179.9726 -0.0377 -0.0163 179.8388 -179.9677 -0.1126 -178.1482 61.1125 -58.7064 -5.8902 -126.6295 113.5516 179.9925 -0.0033 7.6744 -172.3214 2.0016 -177.9259 179.847 -0.0805 0.0078 179.9801 -0.0064 -179.9886 -89.9736 147.7631 32.1585 90.0135 -32.2499 -147.8545 179.9969 -0.0107 0.0079 -179.9997 -179.9842 0.1833 0.0049 -179.8277 -61.1801 60.2112 177.9816 61.2574 -177.3513 -59.5809 175.9899 -62.6188 55.1515 -0.0175 179.9918 179.9887 -0.0019 -179.9911 0.0954 0.0006 -179.913 -179.9888 0.0138 -0.0006 -179.9979 0.0033 -179.9765 179.9178 -0.0619 0.0045 179.9936 -179.9982 -0.009 0.0711 179.9995 -179.9331 -0.0046 -179.9981 -0.0826 0.0059 179.9215 -0.0059 -179.995 179.9738 -0.0154 179.9266 -0.0438 -0.0024 -179.9728 -0.0004 179.9808 -179.9195 0.0617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9418 LenP2D= 30645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.05D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00345 0.00488 0.01137 0.01302 0.01578 0.01858 0.01943 0.01986 0.02004 0.02012 0.02028 0.02042 0.02051 0.02067 0.02092 0.02107 0.02128 0.02130 0.02137 0.02152 0.02177 0.02236 0.02292 0.02305 0.02355 0.02735 0.03887 0.04141 0.04660 0.05507 0.05592 0.09239 0.09870 0.12591 0.12895 0.14518 0.15814 0.15949 0.15974 0.15992 0.16000 0.16000 0.16003 0.16007 0.16013 0.16034 0.16206 0.21705 0.21966 0.22021 0.22270 0.22342 0.22579 0.23172 0.23576 0.24325 0.24464 0.24759 0.25279 0.26510 0.28010 0.30331 0.33922 0.34039 0.34100 0.34243 0.35170 0.35202 0.35234 0.35270 0.35314 0.35421 0.35519 0.35618 0.36185 0.38234 0.39047 0.39948 0.41246 0.41742 0.43240 0.43882 0.44170 0.45439 0.45695 0.45743 0.45840 0.45881 0.46265 0.46380 0.46682 0.47877 0.48295 0.48527 0.50300 0.52656 0.52904 0.53885 RFO step: Lambda=-2.20842317D-07. 1 2 3 0.00265044 0.00000269 0.00000000 0.00000283 0.00000256 0.00000256 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.64687 2.65236 1.92251 2.76125 2.62047 1.93253 2.68527 1.93438 1.92864 2.58853 2.57865 2.85416 2.75113 2.63953 2.93738 2.09095 2.09239 2.72271 2.68547 2.10006 2.09716 2.66954 2.05828 2.66081 2.07070 2.66344 2.07082 2.72080 2.68619 2.69649 2.07026 2.07049 2.66710 2.66965 2.06730 2.07701 2.07172 1.90501 2.18959 2.18808 2.18077 2.04123 2.05768 2.04546 2.02906 1.99107 2.02899 2.22270 2.20183 1.85862 1.98962 1.90917 1.92581 1.89259 1.87797 1.86420 1.87567 2.33366 2.07381 1.92748 1.93053 1.92585 1.91932 1.89137 1.86801 1.86962 2.27582 2.13773 1.91585 2.11281 2.25428 2.07687 2.10722 2.09909 2.04847 2.12489 2.10983 2.07261 2.16556 2.04499 2.11405 2.09049 2.07864 2.11544 2.08465 2.08310 2.07342 2.14279 2.06631 2.08498 2.11106 2.08694 2.17430 2.02366 2.08521 2.16425 2.02346 2.09548 0.00180 -3.13353 3.11098 -0.02435 -0.00184 3.11839 -3.11106 0.00918 -2.84190 1.31246 -0.75119 0.20767 -1.92115 2.29838 -3.07366 0.07444 0.16075 -2.97434 0.87595 -2.30532 -2.96544 0.13648 -0.02736 3.10814 0.03883 -3.10477 -1.21112 2.95013 0.90421 1.92053 -0.20140 -2.24732 3.13324 -0.01925 0.00002 3.13071 -3.13226 0.03293 0.00110 -3.11690 -0.91722 1.21820 -3.02859 1.21386 -2.93390 -0.89751 -3.05892 -0.92350 1.11290 -0.00111 3.13482 -3.13371 0.00222 -3.13102 0.00574 -0.00129 3.13547 3.13381 -0.00507 -0.00069 -3.13956 -0.00106 3.14073 -3.13785 0.00395 -0.00174 -3.14129 3.13716 -0.00239 0.03913 -3.06454 -3.10852 0.07099 3.07397 -0.04553 -0.06121 3.10248 0.00267 -3.14097 -3.13913 0.00042 -3.13001 0.01787 -0.02794 3.11994 0.00598 -3.13352 3.12579 -0.01372 -0.00006 0.00001 0.00000 0.00004 0.00006 0.00000 -0.00002 0.00005 0.00001 -0.00009 -0.00004 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00008 -0.00007 -0.00001 -0.00006 0.00004 0.00001 0.00007 0.00000 0.00004 -0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00006 0.00001 0.00003 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00008 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00010 0.00000 0.00002 -0.00044 -0.00007 -0.00005 -0.00013 -0.00005 0.00003 0.00007 -0.00011 0.00003 -0.00003 -0.00003 -0.00006 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00002 -0.00010 -0.00002 -0.00003 -0.00002 0.00011 -0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00009 -0.00007 0.00003 -0.00045 0.00042 -0.00003 0.00024 0.00005 0.00008 -0.00005 0.00004 0.00001 -0.00008 -0.00003 -0.00003 -0.00018 0.00028 0.00004 -0.00004 0.00001 0.00002 -0.00021 0.00008 -0.00003 0.00020 0.00005 -0.00009 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00006 0.00005 0.00000 0.00003 -0.00003 -0.00012 0.00005 0.00008 -0.00003 0.00012 -0.00009 0.00001 0.00004 -0.00006 0.00011 0.00004 -0.00015 0.00003 -0.00008 0.00005 0.00003 0.00009 -0.00012 -0.00009 0.00007 0.00002 0.00026 0.00014 0.00002 -0.00010 -0.00035 -0.00051 -0.00011 -0.00028 -0.00043 -0.00060 -0.00052 0.00007 -0.00009 -0.00001 0.00043 0.00038 -0.00006 -0.00011 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-0.00015 0.00004 0.00012 0.00008 0.00004 -0.00014 -0.00017 -0.00011 -0.00070 0.00010 -0.00049 0.00215 0.00218 0.00191 0.00103 0.00106 0.00079 -0.00038 -0.00043 0.00079 0.00074 -0.00146 -0.00163 -0.00156 -0.00172 0.00011 0.00021 0.00013 0.00016 -0.00081 -0.00031 -0.00051 -0.00178 -0.00128 -0.00147 -0.00086 -0.00105 -0.00005 -0.00024 0.00090 0.00155 0.00010 0.00075 0.00124 0.00118 0.00142 0.00094 0.00088 0.00112 0.00104 0.00098 0.00122 -0.00001 0.00001 0.00014 0.00017 0.00009 0.00022 -0.00011 0.00001 -0.00010 -0.00004 -0.00013 -0.00008 0.00003 0.00000 -0.00010 -0.00013 0.00004 0.00004 -0.00001 -0.00001 0.00017 0.00032 0.00021 0.00036 -0.00011 -0.00015 -0.00016 -0.00020 0.00001 0.00001 0.00004 0.00004 -0.00019 -0.00029 -0.00036 -0.00046 -0.00010 -0.00013 -0.00006 -0.00009 2.64678 2.65243 1.92250 2.76145 2.62053 1.93256 2.68496 1.93446 1.92864 2.58828 2.57856 2.85422 2.75117 2.63951 2.93739 2.09090 2.09232 2.72258 2.68544 2.09998 2.09711 2.66957 2.05823 2.66080 2.07068 2.66342 2.07079 2.72092 2.68612 2.69648 2.07023 2.07048 2.66720 2.66964 2.06727 2.07703 2.07169 1.90495 2.18972 2.18801 2.18104 2.04063 2.05793 2.04514 2.02937 1.99103 2.02926 2.22253 2.20206 1.85855 1.98942 1.90922 1.92591 1.89229 1.87826 1.86429 1.87570 2.33352 2.07392 1.92711 1.93061 1.92590 1.91945 1.89135 1.86816 1.86968 2.27579 2.13770 1.91589 2.11274 2.25430 2.07680 2.10717 2.09920 2.04841 2.12496 2.10981 2.07251 2.16550 2.04517 2.11402 2.09056 2.07860 2.11550 2.08462 2.08306 2.07336 2.14306 2.06610 2.08493 2.11110 2.08695 2.17426 2.02372 2.08519 2.16410 2.02350 2.09559 0.00187 -3.13348 3.11084 -0.02452 -0.00195 3.11769 -3.11096 0.00869 -2.83975 1.31464 -0.74928 0.20870 -1.92010 2.29918 -3.07404 0.07402 0.16154 -2.97360 0.87449 -2.30695 -2.96699 0.13475 -0.02725 3.10835 0.03896 -3.10461 -1.21194 2.94981 0.90370 1.91875 -0.20268 -2.24879 3.13238 -0.02030 -0.00004 3.13047 -3.13136 0.03448 0.00120 -3.11615 -0.91598 1.21938 -3.02717 1.21480 -2.93303 -0.89639 -3.05788 -0.92252 1.11411 -0.00112 3.13484 -3.13357 0.00239 -3.13093 0.00595 -0.00141 3.13548 3.13371 -0.00511 -0.00082 -3.13964 -0.00104 3.14073 -3.13795 0.00382 -0.00170 -3.14125 3.13715 -0.00240 0.03930 -3.06422 -3.10831 0.07135 3.07386 -0.04568 -0.06137 3.10228 0.00268 -3.14096 -3.13908 0.00047 -3.13020 0.01758 -0.02830 3.11949 0.00588 -3.13365 3.12573 -0.01381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000022 0.009270 0.002651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.350982e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 9 10 25 8 13 27 16 34 35 18 19 6 7 10 8 20 21 9 11 22 23 12 24 14 26 15 28 16 17 15 29 30 18 19 31 32 33 1.4007 1.4036 1.0174 1.4612 1.3867 1.0227 1.421 1.0236 1.0206 1.3698 1.3646 1.5104 1.4558 1.3968 1.5544 1.1065 1.1072 1.4408 1.4211 1.1113 1.1098 1.4127 1.0892 1.408 1.0958 1.4094 1.0958 1.4398 1.4215 1.4269 1.0955 1.0957 1.4114 1.4127 1.094 1.0991 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 10 8 8 13 16 16 34 18 6 6 7 5 5 5 8 8 20 5 5 9 2 2 2 6 6 22 1 1 7 1 1 5 7 7 14 9 9 15 2 2 16 11 11 15 12 12 14 3 3 13 13 13 19 4 4 16 4 4 17 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 25 25 13 27 27 34 35 35 19 7 10 10 8 20 21 20 21 21 9 11 11 6 22 23 22 23 23 7 12 12 5 24 24 14 26 26 15 28 28 16 17 17 15 29 29 14 30 30 13 18 18 19 31 31 16 32 32 17 33 33 109.1493 125.4544 125.3679 124.9491 116.9537 117.8966 117.1959 116.2567 114.08 116.2525 127.3513 126.1556 106.4912 113.9968 109.3875 110.3409 108.4375 107.6 106.8106 107.468 133.7089 118.8204 110.4366 110.6113 110.3431 109.9688 108.3677 107.029 107.1211 130.3949 122.483 109.7703 121.0553 129.1608 118.9958 120.7347 120.2689 117.3685 121.7471 120.8842 118.7521 124.0775 117.1694 121.1264 119.7764 119.0972 121.2056 119.4414 119.3529 118.7982 122.7731 118.3909 119.4606 120.9547 119.5727 124.5782 115.947 119.4738 124.0022 115.9357 120.0619 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 10 10 25 25 9 9 25 25 13 13 13 27 27 27 8 8 27 27 34 34 35 35 19 19 18 18 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 11 11 5 5 9 9 1 1 7 7 7 7 26 26 9 9 28 28 2 2 17 17 2 2 16 16 11 11 29 29 3 3 13 13 13 13 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 9 9 9 9 10 10 10 10 8 8 8 8 8 8 13 13 13 13 16 16 16 16 18 18 19 19 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 7 12 7 12 5 24 5 24 6 22 23 6 22 23 16 17 16 17 13 18 13 18 16 32 17 33 8 20 21 8 20 21 9 11 9 11 1 24 1 24 2 22 23 2 22 23 2 22 23 1 12 1 12 14 26 14 26 15 28 15 28 15 29 15 29 14 30 14 30 3 18 3 18 19 31 19 31 12 30 12 30 4 32 4 32 4 33 4 0.1031 -179.5378 178.2459 -1.395 -0.1056 178.6707 -178.2504 0.5259 -162.829 75.1983 -43.0401 11.8987 -110.074 131.6876 -176.1076 4.2653 9.2101 -170.417 50.1882 -132.085 -169.9071 7.8196 -1.5677 178.0834 2.225 -177.89 -69.3922 169.0297 51.8073 110.0384 -11.5396 -128.762 179.5215 -1.1027 0.0009 179.3767 -179.4651 1.8869 0.0629 -178.5851 -52.5529 69.7975 -173.5255 69.5493 -168.1003 -51.4234 -175.2631 -52.9127 63.7642 -0.0636 179.6122 -179.5486 0.1272 -179.3945 0.3288 -0.0741 179.6492 179.5538 -0.2903 -0.0393 -179.8834 -0.0609 179.9507 -179.7856 0.2261 -0.0997 -179.9824 179.7459 -0.1369 2.242 -175.5853 -178.1052 4.0675 176.1253 -2.6086 -3.5072 177.7589 0.1529 -179.9642 -179.8587 0.0242 -179.3364 1.024 -1.6009 178.7596 0.3427 -179.5377 179.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18729999999988 AuxInfo=1/0/N:14,15,11,12,6,17,19,8,10,18,5,7,16,9,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35NNNN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s1s5;s7;s9;s2;s11;s12s14;s3s13;s13;s4s16;s4s17;s6;s6;s8;s8;s10;s1;s11;s2;s12;s14;s15;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.410628 0.000000 5.419454 2.862053 0.000000 8.067094 4.207193 3.684710 0.000000 2.219674 2.988201 5.067658 7.069008 0.000000 3.651344 2.454447 5.023499 6.558399 1.477072 0.000000 2.231056 4.071942 6.112176 7.867727 1.422956 2.590528 0.000000 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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0.82840 0.69994 1.05713 1.00609 1.08888 0.24352 0.16294 0.30469 1.15901 0.83125 0.80972 0.72512 1.02167 0.96158 1.16367 0.20233 0.13165 0.40146 1.15899 0.83145 0.80544 0.75880 1.02319 0.95154 1.18766 0.26855 0.21162 0.51188 1.15974 0.83038 0.88937 0.72061 1.09383 0.93125 0.91160 0.29183 -0.10312 0.28224 1.17421 0.81394 0.74698 0.32429 0.88281 0.89932 0.87163 -0.02773 -0.12392 0.02492 1.17417 0.81415 0.71751 0.68934 0.88496 0.92390 0.90418 0.12935 0.23265 0.16455 1.17423 0.81378 0.75182 0.43938 0.87836 0.92953 0.86039 0.03620 -0.06942 0.07559 1.17427 0.81424 0.73360 0.61861 0.86864 0.85611 0.92987 0.08878 0.10769 0.15857 1.17425 0.81389 0.76183 0.26545 0.89452 0.84278 0.89471 0.03118 0.02022 0.07628 1.17427 0.81412 0.75057 0.50363 0.84616 0.95355 0.83547 0.21802 0.15240 0.20039 1.17434 0.81401 0.74957 0.54715 0.86321 0.92437 0.84181 0.16088 0.13589 0.21029 1.17430 0.81413 0.74618 0.52112 0.86516 0.93380 0.84974 0.14034 0.13242 0.19111 1.17429 0.81412 0.76797 0.21170 0.83613 0.95462 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7.583628 1.396781 2.592579 2.285811 3.631329 2.285093 0.000000 3.621833 4.365783 6.157233 8.140511 2.645394 3.358681 1.421091 3.733181 2.463628 3.692393 0.000000 2.553824 5.798534 6.486642 9.441820 3.689048 5.102006 2.501536 5.749246 1.412659 3.671203 2.885022 0.000000 5.717031 1.386691 2.462380 2.876908 4.317501 3.795721 5.023310 2.525754 5.834896 4.838994 5.487526 6.896228 0.000000 4.177420 5.560057 6.995665 9.089056 3.858207 4.745862 2.437617 5.072904 2.798361 4.652228 1.408040 2.471155 6.582777 0.000000 3.766396 6.173038 7.140203 9.690436 4.260590 5.460361 2.834605 5.931487 2.410959 4.643631 2.468983 1.409432 7.207400 1.426924 0.000000 5.984627 2.432416 1.420982 2.462251 5.087593 4.875880 5.731021 3.814344 6.248674 5.282733 6.326824 7.224625 1.439787 7.273515 7.674877 0.000000 6.967382 2.480404 3.740236 2.452324 5.313157 4.496915 5.972318 3.021564 6.959525 6.031792 6.193468 7.983205 1.421470 7.303461 8.116279 2.441848 0.000000 7.374265 3.707597 2.486442 1.369790 6.478244 6.161627 7.094854 4.973395 7.620991 6.685950 7.593416 8.536276 2.448956 8.495168 8.925692 1.411369 2.761475 0.000000 8.157024 3.744639 4.196187 1.364562 6.652661 5.887470 7.283418 4.431240 8.187219 7.268868 7.488021 9.155953 2.447786 8.517730 9.287758 2.775249 1.412720 2.322051 0.000000 4.064700 2.793259 5.010359 6.714514 2.148254 1.106481 3.524629 2.174479 4.454945 2.711827 4.397926 5.828201 4.006353 5.759457 6.356370 4.992394 4.720891 6.236019 6.040060 0.000000 4.372195 3.409711 5.987725 7.405496 2.160973 1.107247 2.941332 2.164014 4.215450 3.348218 3.295327 5.389769 4.646513 4.672833 5.552652 5.839398 5.122381 7.073036 6.528975 1.777341 0.000000 4.954994 2.124463 4.721130 5.531672 2.914197 2.197952 3.225654 1.111305 4.538381 4.152346 3.163195 5.515729 2.962285 4.418937 5.442213 4.239382 3.255956 5.326131 4.624557 3.091032 2.454057 0.000000 5.658940 2.119937 4.827132 5.163682 3.499030 2.175980 4.390267 1.109770 5.630842 4.505478 4.667632 6.820478 2.760904 6.023321 6.964623 4.153379 2.800374 5.115253 4.157937 2.431684 2.500612 1.785760 0.000000 2.175689 3.803518 4.596006 7.600170 2.249181 2.999402 3.355353 4.026435 3.312121 1.089193 4.743699 4.654079 4.985934 5.740044 5.703429 5.320623 6.195798 6.672880 7.362897 2.694513 3.820682 4.761042 4.733327 0.000000 1.017350 5.302419 5.484156 8.958495 3.266751 4.682231 3.270446 5.599642 2.156382 2.158251 4.550469 2.916843 6.427868 4.935029 4.279984 6.517965 7.741159 7.869353 8.864054 4.863155 5.324516 5.930523 6.565925 2.556423 0.000000 4.479598 4.245825 6.393017 7.883261 2.989119 3.185017 2.193590 3.338713 3.466633 4.262049 1.095765 3.980692 5.292082 2.176852 3.461035 6.320579 5.765567 7.513299 7.076062 4.276181 2.897078 2.586182 4.108721 5.227773 5.458329 0.000000 3.709490 1.022653 2.392593 4.797083 2.543893 2.538216 3.438250 2.129681 4.047289 2.792800 4.328184 5.260232 2.072613 5.454662 5.844957 2.588418 3.374309 3.982725 4.514009 2.731007 3.607794 2.815560 2.917865 2.975532 4.411333 4.454530 0.000000 2.900099 6.601055 6.935348 10.114006 4.529350 6.002872 3.499295 6.687433 2.196705 4.221703 3.980837 1.095831 7.655999 3.467032 2.184706 7.826737 8.820421 9.115795 9.940786 6.628521 6.352158 6.524754 7.766972 5.075249 2.876090 5.076475 5.957008 0.000000 5.271988 6.252107 7.775939 9.547580 4.792372 5.489533 3.433322 5.666423 3.893655 5.694419 2.171379 3.451557 7.175323 1.095534 2.180984 7.925721 7.735649 9.066920 8.906492 6.548649 5.282923 4.857238 6.529423 6.777162 6.025814 2.504438 6.279439 4.356920 0.000000 4.697890 7.187251 8.001156 10.530565 5.354623 6.548375 3.930046 6.973284 3.409523 5.680855 3.451530 2.169117 8.157082 2.183875 1.095657 8.561153 9.041669 9.762580 10.163381 7.451231 6.606080 6.421848 8.000567 6.721413 5.073125 4.352185 6.865156 2.510518 2.496751 0.000000 7.162954 2.769554 4.647407 3.422354 5.258664 4.234027 5.896551 2.738776 7.046796 6.168919 5.963892 8.076496 2.194776 7.128186 8.091241 3.449715 1.093967 3.854172 2.172097 4.522935 4.643872 2.844519 2.246930 6.397737 8.018531 5.366913 3.773911 8.995484 7.474323 9.027463 0.000000 7.831762 4.599686 2.731803 2.098053 7.209483 7.037122 7.791285 5.944914 8.155145 7.253885 8.355615 9.005467 3.449020 9.172849 9.470853 2.174051 3.860238 1.099105 3.303880 7.072587 7.999484 6.308558 6.150472 7.183668 8.210066 8.373496 4.699587 9.478704 9.774974 10.258900 4.952415 0.000000 9.118991 4.649846 5.291860 2.091049 7.486282 6.597712 8.094258 5.111302 9.085462 8.198058 8.178050 10.037316 3.444082 9.205712 10.073484 3.871070 2.179297 3.302137 1.096306 6.756766 7.114834 5.213992 4.670945 8.306220 9.864124 7.652601 5.493304 10.865339 9.500906 10.932467 2.501837 4.179457 0.000000 4.349931 2.712459 1.023627 4.476133 4.173045 4.607332 4.562910 4.051513 4.665236 4.038865 5.359956 5.518238 2.760189 6.096867 6.165051 2.096800 4.106318 3.274588 4.754444 4.858386 5.639074 4.386111 4.832099 4.225289 4.741519 5.708342 2.165002 5.960931 6.898145 7.002117 4.887930 3.562077 5.834438 0.000000 5.721189 3.800198 1.020592 4.020083 5.636209 5.889088 6.206978 5.254861 6.249220 5.326640 7.055560 7.108065 3.359809 7.811142 7.833440 2.084216 4.520851 2.654221 4.732146 5.899009 6.963914 5.738924 5.802216 5.216824 5.938659 7.352589 3.356640 7.433522 8.603577 8.637567 5.500156 2.470549 5.806024 1.715204 0.000000 0.7542132 0.1789795 0.1739911 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= 215 215 215 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9483 LenP2D= 30779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.52D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -798.823758905617 -798.902414693571 -0.078655787954 -799.059100701783 -0.156686008213 -798.598220495390 0.460880206394 -799.072967139306 -0.474746643917 -799.125211373241 -0.052244233935 -799.125795064041 -0.000583690800 -799.125878161835 -0.000083097793 -799.125881083822 -0.000002921987 -799.126017577643 -0.000136493822 -799.126017665675 -0.000000088032 -799.126017934171 -0.000000268496 -799.126018107318 -0.000000173147 -799.126018132756 -0.000000025438 -799.126018133613 -0.000000000857 -799.126018133651 -0.000000000039 -799.126018133666 -0.000000000015 -799.126018134 17 7.963227046164e+02 -4.485751886449e+03 1.576781805986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04399182e+00 1.66980439e+00 7.81374439e-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 7 7 7 7 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 0.011602785 0.027826368 -0.017687476 -0.005970364 0.011235272 -0.002461862 0.000369273 -0.004570365 0.002240805 -0.011451540 -0.004049165 -0.005190861 -0.012425750 -0.007334830 0.015185724 -0.005851813 -0.004974345 0.008266633 -0.001595228 -0.022290514 0.005567731 0.006283557 0.002558457 0.003689252 0.015386078 0.013078648 -0.016886446 -0.008862911 0.005988858 0.005721205 -0.000651911 -0.007486558 0.002489093 0.003821677 0.004460747 -0.003989584 0.016800055 -0.016493951 0.011264724 -0.008180668 -0.017000090 0.011336947 0.011118165 0.013449877 -0.012646775 0.007930851 0.030229695 0.000200315 0.003523796 -0.006217655 0.001907188 -0.016017992 -0.003552202 -0.007883280 -0.014512547 -0.009941996 -0.007024268 -0.004037962 0.002443214 0.005381238 0.001316054 -0.005467514 0.002167008 0.001065452 -0.006057340 -0.005286162 -0.005034714 -0.007266782 0.005305322 -0.003047889 0.002597237 0.005050424 0.001782302 0.005373932 -0.002698298 -0.002879633 -0.004989028 0.003646056 0.006814092 0.002068201 0.002524853 0.003295561 0.005517577 -0.004175278 0.002256720 -0.005418956 -0.000649721 0.004545189 -0.000441578 -0.003834818 0.004712867 -0.002404257 0.002791686 -0.002168876 0.009045493 -0.002248388 -0.001904749 -0.007857237 -0.000197386 0.002345881 0.005229896 -0.001458065 -0.000375806 0.002710894 -0.000417532 0.030229695 0.008651984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -799.144729086794 -799.144929581305 -0.000200494511 -799.144928661643 0.000000919662 -799.144881796813 0.000046864830 -799.144881351774 0.000000445039 -799.144882248060 -0.000000896286 -799.144882388305 -0.000000140245 -799.144882425572 -0.000000037267 -799.144882425825 -0.000000000253 -799.144882426102 -0.000000000277 -799.144882426154 -0.000000000052 -799.144882426 11 7.951367239503e+02 -4.472355015635e+03 1.570868189568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.053082 -14.008899 -14.003179 -13.965973 -9.946708 -9.943326 -9.942745 -9.937570 -9.934384 -9.915631 -9.913667 -9.912417 -9.911321 -9.909005 -9.908533 -9.908215 -9.906803 -9.903690 -9.889579 -0.906666 -0.865948 -0.832457 -0.816210 -0.769910 -0.741448 -0.704096 -0.675737 -0.672350 -0.660012 -0.652553 -0.595710 -0.572220 -0.552412 -0.544932 -0.543976 -0.510674 -0.493496 -0.490185 -0.467123 -0.447136 -0.438735 -0.432674 -0.424216 -0.422054 -0.393560 -0.392093 -0.390318 -0.389181 -0.377333 -0.371268 -0.367159 -0.350310 -0.344301 -0.335660 -0.330853 -0.316087 -0.306211 -0.302461 -0.299556 -0.272919 -0.257031 -0.251091 -0.209494 -0.195389 -0.189159 -0.176961 -0.157944 -0.053462 -0.020200 -0.019255 -0.014922 0.011493 0.039109 0.046242 0.076081 0.090948 0.097476 0.102748 0.104700 0.111242 0.120639 0.122844 0.126155 0.129819 0.130940 0.144305 0.144509 0.149876 0.153161 0.164394 0.168165 0.176363 0.186048 0.194182 0.198516 0.202479 0.214298 0.219995 0.224136 0.233834 0.242665 0.251735 0.255034 0.269800 0.276698 0.278923 0.283203 0.290296 0.303279 0.307390 0.311561 0.323200 0.324592 0.333894 0.340848 0.341777 0.345079 0.354622 0.357813 0.364701 0.369138 0.371275 0.374165 0.382119 0.388179 0.393372 0.394295 0.403042 0.411117 0.414420 0.419372 0.431983 0.439258 0.442649 0.446722 0.447890 0.454069 0.458962 0.475377 0.477394 0.491955 0.512588 0.517598 0.531470 0.546200 0.553975 0.573782 0.579354 0.585115 0.598864 0.607146 0.615387 0.625226 0.633381 0.655424 0.658320 0.661893 0.674527 0.684370 0.699553 0.704309 0.744625 0.754982 0.762201 0.801667 0.821599 0.853815 0.864176 0.888781 0.908307 0.911839 0.930987 0.933467 0.943103 0.956153 0.961156 0.967364 0.984853 0.989165 1.005462 1.014595 1.046747 1.070082 1.083029 1.107860 1.113959 1.136994 1.141110 1.168991 1.182670 1.198243 1.226266 1.247016 1.264070 1.271020 1.313586 1.347856 1.371720 1.448272 1.465864 1.474144 1.508961 1.536804 22.300610 22.327006 22.501426 22.554293 22.560964 22.569791 22.573672 22.621407 22.633806 22.659365 22.679470 22.686461 22.729464 22.737464 22.786919 31.486038 31.499828 31.537180 31.560025 22.045406 22.045835 22.047956 22.047112 15.954191 15.956476 15.955647 15.958963 15.955695 15.956903 15.955349 15.954708 15.952491 15.955033 15.954990 15.956671 15.955853 15.956245 15.954484 1.819663 1.772771 1.863921 1.916129 1.557809 1.563715 1.673833 1.674616 1.665303 1.695606 1.670864 1.464145 1.503883 1.623427 1.565214 1.521009 1.388335 1.386558 1.335405 1.295119 1.458947 1.517237 1.331346 1.140224 1.394079 1.263269 1.361364 1.272946 1.382892 1.273038 1.293806 1.322249 1.384582 1.244064 1.347447 1.226964 1.412449 1.458200 1.109049 1.416891 1.361895 1.367235 1.195261 1.263523 1.404582 1.400740 1.854571 1.632178 1.425082 1.597395 1.556518 1.657464 1.539092 1.269842 1.354509 1.151911 1.241266 1.361151 1.335246 1.378740 1.519469 1.586060 1.359806 1.351181 1.331957 1.204261 1.269893 1.341263 1.389030 1.241992 1.327179 1.293069 1.451724 1.408873 1.309977 1.562560 1.615079 1.383147 1.704933 1.323129 1.039215 1.196112 1.364040 1.139981 1.338354 1.589455 1.758304 1.642081 0.960157 1.431201 1.511025 1.510822 1.393216 1.692282 1.570467 1.555140 2.224561 1.411501 1.773342 1.836961 1.821017 1.941203 1.750147 1.993903 1.909664 1.847372 1.590717 2.019231 1.826440 1.899599 2.007389 1.927246 1.984563 2.325400 2.357572 2.114725 2.412445 1.951289 2.122352 2.314026 1.763528 2.010388 2.017742 2.013828 1.795737 2.108117 2.098626 2.007800 2.225940 2.198601 2.036423 2.964174 2.989688 2.753904 2.308961 2.447185 2.253657 2.606136 2.233682 2.630742 2.108860 2.636778 2.279286 2.486152 2.385795 2.487181 3.021011 2.359284 2.635623 2.694645 2.973506 2.916894 2.885611 3.061005 2.925228 2.764448 2.860143 2.784624 2.878984 2.924192 2.842137 2.960837 2.838689 2.723753 2.716191 2.812760 2.753786 2.677789 2.698613 2.781439 2.703115 2.803820 2.753897 2.887028 2.703992 2.746279 2.978211 2.886510 2.788500 3.605131 3.181612 3.606466 3.675260 3.881351 57.409699 57.410493 57.407348 57.404801 57.407190 57.409114 57.402890 57.403185 57.399032 57.390012 57.397479 57.397234 57.383648 57.391598 57.381409 80.072658 80.071164 80.069774 80.070471 7.951367239503D+02 PT3114.600S Wed May 3 10:50:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N N N 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 -0.381816 -0.407461 -0.709133 -0.007721 0.413545 -0.634750 0.110153 -0.350389 0.224886 -0.448583 -0.421519 -0.368287 0.381817 -0.257963 -0.216377 0.273557 -0.290584 -0.477931 -0.399213 0.226803 0.226096 0.233171 0.225674 0.255506 0.305579 0.233407 0.275524 0.232204 0.228739 0.229530 0.241043 0.229531 0.234699 0.283005 0.307258 0.00000 -9.94333 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0.38212 0.38818 0.39337 0.39430 0.40304 0.41112 0.41442 0.41937 0.43198 0.43926 0.44265 0.44672 0.44789 0.45407 0.45896 0.47538 0.47739 0.49196 0.51259 0.51760 0.53147 0.54620 0.55397 0.57378 0.57935 0.58512 0.59886 0.60715 0.61539 0.62523 0.63338 0.65542 0.65832 0.66189 0.67453 0.68437 0.69955 0.70431 0.74462 0.75498 0.76220 0.80167 0.82160 0.85382 0.86418 0.88878 0.90831 0.91184 0.93099 0.93347 0.94310 0.95615 0.96116 0.96736 0.98485 0.98916 1.00546 1.01459 1.04675 1.07008 1.08303 1.10786 1.11396 1.13699 1.14111 1.16899 1.18267 1.19824 1.22627 1.24702 1.26407 1.27102 1.31359 1.34786 1.37172 1.44827 1.46586 1.47414 1.50896 1.53680 22.30061 22.32701 22.50143 22.55429 22.56096 22.56979 22.57367 22.62141 22.63381 22.65936 22.67947 22.68646 22.72946 22.73746 22.78692 31.48604 31.49983 31.53718 31.56002 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 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-0.00637 -0.00394 -0.02737 -0.01725 -0.01776 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15912 0.83117 0.82528 0.72511 1.06824 0.99221 1.06239 0.30030 0.16088 0.28642 1.15904 0.83125 0.81088 0.73122 1.00377 0.99400 1.13533 0.18178 0.18776 0.38145 1.15915 0.83127 0.81859 0.78319 0.96699 0.97713 1.17727 0.20585 0.24666 0.52813 1.15978 0.83035 0.89059 0.73844 1.11448 0.90350 0.89899 0.29484 -0.03371 0.22783 1.17429 0.81401 0.74271 0.38817 0.86138 0.89178 0.86141 0.03509 -0.13358 -0.00174 1.17423 0.81418 0.71817 0.68907 0.87801 0.91167 0.89456 0.12712 0.20394 0.17132 1.17430 0.81383 0.74754 0.49667 0.85109 0.91618 0.85815 0.06355 -0.09520 0.05305 1.17431 0.81427 0.73039 0.64057 0.88061 0.86129 0.89061 0.10604 0.12005 0.12923 1.17433 0.81395 0.75978 0.31543 0.88143 0.83297 0.87728 0.06391 0.00961 0.04764 1.17436 0.81416 0.75157 0.52515 0.82400 0.93855 0.83463 0.21425 0.14390 0.22220 1.17437 0.81402 0.74969 0.55797 0.84410 0.92406 0.84680 0.18060 0.13824 0.17588 1.17433 0.81416 0.74609 0.52971 0.84830 0.93247 0.85035 0.16826 0.12871 0.15703 1.17437 0.81414 0.76818 0.26700 0.83653 0.92703 0.81919 -0.01095 -0.05672 0.09115 1.17440 0.81416 0.75209 0.52585 0.83755 0.92615 0.84396 0.12803 0.11869 0.13631 1.17442 0.81418 0.75428 0.52739 0.84666 0.90167 0.85226 0.19195 -0.03773 0.18886 1.17433 0.81405 0.75492 0.36314 0.90534 0.82705 0.85276 -0.02619 -0.00228 0.13255 1.17430 0.81415 0.74506 0.51560 0.89892 0.89739 0.84843 0.01618 0.13155 0.25520 1.17435 0.81416 0.75712 0.49545 0.88727 0.88030 0.83646 0.18395 0.19313 0.21726 1.17441 0.81418 0.76206 0.50356 0.90081 0.88669 0.79880 0.17650 0.13989 0.20464 0.51258 0.26213 0.51046 0.27213 0.51447 0.26494 0.51459 0.26829 0.51385 0.20784 0.49341 0.19881 0.51632 0.25391 0.49059 0.18533 0.51470 0.25641 0.51595 0.26099 0.51583 0.26018 0.51558 0.26241 0.51677 0.26295 0.51773 0.25396 0.49608 0.20941 0.49700 0.20640 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 N N N N 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 -0.411126 -0.416490 -0.694202 -0.025089 0.366475 -0.582275 0.120829 -0.347368 0.223686 -0.442770 -0.405733 -0.349416 0.370074 -0.257180 -0.213941 0.204331 -0.296788 -0.439458 -0.361542 0.225286 0.217408 0.220592 0.217116 0.278308 0.307781 0.229769 0.324085 0.228891 0.223052 0.223996 0.222006 0.220282 0.228310 0.294501 0.296598 0.00000 2.33986964e+00 1.28340139e+00 3.77218205e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9474 3.2621 0.9588 6.8507 -144.2335 -90.5227 -109.0920 1.7826 -8.3114 -6.9557 -29.6175 24.0933 5.5241 1.7826 -8.3114 -6.9557 224.6300 28.7556 -8.1303 21.6021 41.7604 -10.2444 14.6399 7.4689 -7.8205 25.1722 -8137.6167 -944.7537 -953.8641 -226.5742 -381.0330 -112.6128 11.0862 -36.7306 19.3880 -1106.7459 -1309.9298 -312.9987 -81.0355 5.5448 -106.0725 0 -799.1448824 9.046E-9 3.528E-5 -22.0198571,17.9128067,4.1070504,1.3253066,-6.1792963,-5.1713793 C01[X(C15H16N4)] 2.3398696 1.2834014 0.3772182 @ 0.000030771 -0.000003012 -0.000073431 0.000006017 -0.000000845 -0.000030017 -0.000080574 0.000030548 0.000066777 0.000128742 0.000053222 0.000021411 -0.000005345 -0.000037237 0.000030214 0.000006940 -0.000041399 0.000024505 0.000034156 0.000073853 -0.000041458 0.000010197 -0.000068398 0.000030826 -0.000075971 -0.000007390 0.000092953 -0.000008488 0.000012097 -0.000020295 -0.000011434 -0.000033700 0.000036851 0.000032566 0.000029329 -0.000029885 -0.000089749 0.000035405 -0.000023571 0.000015328 0.000005332 -0.000017094 -0.000013463 -0.000012681 0.000021674 0.000045478 0.000032292 -0.000073333 0.000034847 -0.000004242 0.000030561 -0.000087621 -0.000076234 0.000017459 -0.000047411 -0.000017736 -0.000007644 -0.000014963 -0.000010878 -0.000014544 -0.000013966 0.000022636 -0.000005561 0.000011357 0.000043399 0.000009861 0.000011654 0.000019859 -0.000012497 0.000030573 -0.000002382 0.000002716 -0.000002877 -0.000000623 0.000003032 -0.000002277 0.000005924 0.000002091 0.000028812 -0.000014225 0.000003764 -0.000002527 -0.000013005 0.000002097 -0.000004485 0.000004020 0.000013249 -0.000001701 0.000004172 0.000005261 -0.000021897 0.000007871 -0.000017456 -0.000010012 -0.000001840 0.000004260 -0.000005087 0.000009066 -0.000013496 0.000051236 -0.000044446 -0.000005751 0.000021172 0.000001247 -0.000033529 236.18729999999988 AuxInfo=1/0/N:14,15,11,12,6,17,19,8,10,18,5,7,16,9,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35NNNN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s1s5;s7;s9;s2;s11;s12s14;s3s13;s13;s4s16;s4s17;s6;s6;s8;s8;s10;s1;s11;s2;s12;s14;s15;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029122 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.18729999999988 0 1 AuxInfo=1/0/N:14,15,11,12,6,17,19,8,10,18,5,7,16,9,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35NNNN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s1s5;s7;s9;s2;s11;s12s14;s3s13;s13;s4s16;s4s17;s6;s6;s8;s8;s10;s1;s11;s2;s12;s14;s15;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16994.inp" -scrdir="/scratch/" chk=000029122-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029122 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 14 14 14 14 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 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 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 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 (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| 0.000177 0.000052 0.081234 0.029204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.330514e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.2052076039 222 520 222 67 67 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 35 35 35 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 0 236.18729999999988 AuxInfo=1/0/N:14,15,11,12,6,17,19,8,10,18,5,7,16,9,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35NNNN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s1s5;s7;s9;s2;s11;s12s14;s3s13;s13;s4s16;s4s17;s6;s6;s8;s8;s10;s1;s11;s2;s12;s14;s15;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.512752 0.000000 5.114799 2.791909 0.000000 8.371475 4.261322 3.760838 0.000000 2.290693 2.942344 4.750158 7.182648 0.000000 3.753026 2.477368 4.928929 6.624028 1.510358 0.000000 2.286039 3.758623 5.346889 7.805762 1.455834 2.658702 0.000000 4.672741 1.461192 4.243702 5.266936 2.570384 1.554396 3.369605 0.000000 1.400666 4.634976 5.549613 8.514806 2.335511 3.807431 1.440798 4.577590 0.000000 1.403571 3.555833 4.606829 7.583628 1.396780 2.592579 2.285811 3.631328 2.285092 0.000000 3.621834 4.365783 6.157233 8.140511 2.645395 3.358681 1.421091 3.733181 2.463628 3.692393 0.000000 2.553824 5.798534 6.486641 9.441820 3.689048 5.102006 2.501535 5.749246 1.412659 3.671203 2.885023 0.000000 5.717032 1.386691 2.462380 2.876908 4.317501 3.795722 5.023310 2.525753 5.834897 4.838994 5.487526 6.896228 0.000000 4.177421 5.560057 6.995665 9.089056 3.858207 4.745862 2.437617 5.072904 2.798361 4.652228 1.408040 2.471155 6.582777 0.000000 3.766396 6.173038 7.140203 9.690436 4.260590 5.460362 2.834605 5.931487 2.410959 4.643631 2.468983 1.409432 7.207400 1.426924 0.000000 5.984628 2.432416 1.420983 2.462251 5.087593 4.875880 5.731021 3.814343 6.248674 5.282732 6.326824 7.224625 1.439786 7.273515 7.674877 0.000000 6.967383 2.480404 3.740237 2.452325 5.313157 4.496915 5.972318 3.021563 6.959525 6.031791 6.193467 7.983204 1.421470 7.303461 8.116279 2.441848 0.000000 7.374265 3.707597 2.486442 1.369791 6.478244 6.161627 7.094854 4.973394 7.620991 6.685950 7.593416 8.536275 2.448956 8.495168 8.925692 1.411369 2.761476 0.000000 8.157024 3.744639 4.196187 1.364562 6.652660 5.887470 7.283417 4.431239 8.187218 7.268867 7.488020 9.155952 2.447785 8.517730 9.287758 2.775248 1.412720 2.322051 0.000000 4.064700 2.793259 5.010359 6.714514 2.148253 1.106480 3.524629 2.174479 4.454945 2.711826 4.397926 5.828200 4.006353 5.759457 6.356370 4.992393 4.720891 6.236019 6.040060 0.000000 4.372196 3.409711 5.987725 7.405496 2.160973 1.107247 2.941332 2.164015 4.215450 3.348218 3.295327 5.389769 4.646513 4.672833 5.552653 5.839399 5.122381 7.073036 6.528975 1.777341 0.000000 4.954995 2.124463 4.721129 5.531672 2.914197 2.197952 3.225654 1.111304 4.538380 4.152345 3.163194 5.515729 2.962285 4.418937 5.442213 4.239381 3.255956 5.326131 4.624557 3.091031 2.454057 0.000000 5.658940 2.119937 4.827132 5.163682 3.499030 2.175980 4.390267 1.109769 5.630841 4.505477 4.667631 6.820478 2.760904 6.023320 6.964623 4.153379 2.800374 5.115253 4.157937 2.431684 2.500612 1.785759 0.000000 2.175689 3.803517 4.596006 7.600170 2.249181 2.999402 3.355353 4.026435 3.312121 1.089193 4.743699 4.654079 4.985934 5.740044 5.703428 5.320623 6.195798 6.672880 7.362896 2.694512 3.820682 4.761042 4.733327 0.000000 1.017351 5.302419 5.484156 8.958495 3.266752 4.682232 3.270447 5.599642 2.156383 2.158251 4.550470 2.916843 6.427869 4.935030 4.279985 6.517966 7.741159 7.869353 8.864053 4.863155 5.324517 5.930524 6.565925 2.556423 0.000000 4.479599 4.245825 6.393017 7.883261 2.989119 3.185017 2.193590 3.338713 3.466633 4.262048 1.095765 3.980692 5.292082 2.176852 3.461035 6.320579 5.765566 7.513299 7.076061 4.276181 2.897078 2.586182 4.108721 5.227772 5.458330 0.000000 3.709490 1.022653 2.392593 4.797083 2.543893 2.538215 3.438249 2.129681 4.047289 2.792800 4.328184 5.260231 2.072614 5.454662 5.844957 2.588419 3.374309 3.982725 4.514008 2.731006 3.607793 2.815559 2.917864 2.975532 4.411334 4.454530 0.000000 2.900099 6.601054 6.935347 10.114006 4.529350 6.002872 3.499294 6.687433 2.196705 4.221703 3.980837 1.095830 7.655999 3.467031 2.184705 7.826737 8.820421 9.115795 9.940785 6.628520 6.352158 6.524753 7.766972 5.075249 2.876091 5.076474 5.957007 0.000000 5.271988 6.252108 7.775939 9.547580 4.792372 5.489533 3.433322 5.666423 3.893654 5.694418 2.171379 3.451557 7.175323 1.095533 2.180983 7.925721 7.735649 9.066920 8.906492 6.548649 5.282923 4.857238 6.529423 6.777162 6.025815 2.504438 6.279439 4.356919 0.000000 4.697890 7.187251 8.001156 10.530565 5.354623 6.548375 3.930047 6.973285 3.409523 5.680855 3.451531 2.169118 8.157083 2.183876 1.095658 8.561153 9.041669 9.762579 10.163381 7.451231 6.606081 6.421849 8.000567 6.721413 5.073125 4.352186 6.865156 2.510517 2.496751 0.000000 7.162955 2.769555 4.647407 3.422354 5.258664 4.234028 5.896552 2.738776 7.046796 6.168919 5.963892 8.076496 2.194776 7.128186 8.091241 3.449715 1.093966 3.854172 2.172097 4.522936 4.643872 2.844519 2.246931 6.397737 8.018531 5.366913 3.773911 8.995484 7.474323 9.027464 0.000000 7.831763 4.599686 2.731803 2.098053 7.209484 7.037123 7.791285 5.944913 8.155146 7.253885 8.355614 9.005467 3.449020 9.172849 9.470853 2.174051 3.860238 1.099105 3.303879 7.072587 7.999484 6.308558 6.150472 7.183668 8.210066 8.373496 4.699587 9.478704 9.774975 10.258900 4.952414 0.000000 9.118991 4.649846 5.291859 2.091048 7.486282 6.597712 8.094258 5.111301 9.085462 8.198058 8.178049 10.037316 3.444081 9.205712 10.073484 3.871069 2.179297 3.302136 1.096306 6.756765 7.114834 5.213991 4.670946 8.306219 9.864124 7.652601 5.493304 10.865338 9.500907 10.932467 2.501837 4.179456 0.000000 4.349932 2.712459 1.023627 4.476133 4.173046 4.607333 4.562911 4.051513 4.665236 4.038865 5.359956 5.518238 2.760190 6.096867 6.165051 2.096800 4.106318 3.274588 4.754444 4.858385 5.639075 4.386111 4.832098 4.225289 4.741519 5.708342 2.165003 5.960931 6.898146 7.002117 4.887930 3.562077 5.834438 0.000000 5.721189 3.800198 1.020592 4.020083 5.636209 5.889088 6.206978 5.254860 6.249219 5.326640 7.055559 7.108064 3.359809 7.811142 7.833439 2.084216 4.520851 2.654221 4.732146 5.899009 6.963914 5.738923 5.802216 5.216824 5.938659 7.352588 3.356640 7.433521 8.603576 8.637566 5.500156 2.470549 5.806024 1.715204 0.000000 C15H16N4 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 0 236.18729999999988 AuxInfo=1/0/N:14,15,11,12,6,17,19,8,10,18,5,7,16,9,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35NNNN2C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s7;s1s5;s7;s9;s2;s11;s12s14;s3s13;s13;s4s16;s4s17;s6;s6;s8;s8;s10;s1;s11;s2;s12;s14;s15;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7542132 0.1789795 0.1739911 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= 10731 NPrTT= 55062 LenC2= 9483 LenP2D= 30779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.52D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -798.876268791137 -798.942274749112 -0.066005957975 -799.081331931872 -0.139057182760 -798.632314465172 0.449017466700 -799.093475850775 -0.461161385604 -799.144458185302 -0.050982334526 -799.144796019803 -0.000337834502 -799.144839368113 -0.000043348310 -799.144846224474 -0.000006856361 -799.144887673192 -0.000041448719 -799.144887719893 -0.000000046700 -799.144888050799 -0.000000330906 -799.144888213648 -0.000000162849 -799.144888233714 -0.000000020066 -799.144888234965 -0.000000001251 -799.144888235053 -0.000000000088 -799.144888235069 -0.000000000016 -799.144888235079 -0.000000000010 -799.144888235 18 7.951366793021e+02 -4.472355012094e+03 1.570868236953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082501. IVT= 169948 IEndB= 169948 NGot= 4160749568 MDV= 3854211740 LenX= 3854211740 LenY= 3854162015 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922946. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.38D+02 1.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.71D+02 2.10D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.15D+00 1.04D-01. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.31D-03 5.03D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.27D-07 4.06D-05. 7 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.33D-11 3.15D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.89D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 502 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.630 12.928 191.397 -17.377 8.915 147.572 393.193 37.250 418.783 -33.470 37.584 281.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1922S Wed May 3 10:55:10 2017 -14.05308 -14.00889 -14.00318 -13.96597 -9.94671 -9.94331 -9.94274 -9.93757 -9.93438 -9.91563 -9.91367 -9.91242 -9.91133 -9.90900 -9.90854 -9.90822 -9.90680 -9.90370 -9.88958 -0.90667 -0.86594 -0.83245 -0.81621 -0.76991 -0.74145 -0.70410 -0.67574 -0.67235 -0.66001 -0.65255 -0.59571 -0.57222 -0.55241 -0.54493 -0.54398 -0.51067 -0.49350 -0.49018 -0.46712 -0.44714 -0.43873 -0.43267 -0.42422 -0.42205 -0.39356 -0.39209 -0.39032 -0.38918 -0.37733 -0.37127 -0.36716 -0.35031 -0.34430 -0.33566 -0.33085 -0.31609 -0.30621 -0.30247 -0.29956 -0.27292 -0.25703 -0.25109 -0.20950 -0.19539 -0.18916 -0.17696 -0.15794 -0.05347 -0.02020 -0.01926 -0.01492 0.01149 0.03911 0.04624 0.07608 0.09094 0.09747 0.10275 0.10470 0.11124 0.12063 0.12285 0.12616 0.12982 0.13094 0.14430 0.14451 0.14987 0.15315 0.16439 0.16816 0.17635 0.18603 0.19417 0.19852 0.20248 0.21430 0.22000 0.22413 0.23383 0.24264 0.25170 0.25504 0.26979 0.27669 0.27892 0.28322 0.29029 0.30330 0.30737 0.31153 0.32321 0.32458 0.33389 0.34085 0.34178 0.34507 0.35463 0.35782 0.36469 0.36913 0.37129 0.37417 0.38212 0.38817 0.39340 0.39428 0.40302 0.41110 0.41439 0.41938 0.43199 0.43926 0.44265 0.44673 0.44791 0.45407 0.45896 0.47538 0.47739 0.49197 0.51255 0.51761 0.53149 0.54618 0.55396 0.57380 0.57933 0.58514 0.59888 0.60714 0.61538 0.62522 0.63341 0.65543 0.65834 0.66190 0.67457 0.68440 0.69953 0.70430 0.74463 0.75496 0.76217 0.80165 0.82161 0.85382 0.86417 0.88880 0.90831 0.91184 0.93100 0.93348 0.94311 0.95616 0.96117 0.96735 0.98485 0.98917 1.00545 1.01459 1.04676 1.07009 1.08299 1.10786 1.11394 1.13696 1.14109 1.16898 1.18263 1.19826 1.22626 1.24703 1.26406 1.27100 1.31357 1.34786 1.37172 1.44825 1.46585 1.47415 1.50894 1.53684 22.30061 22.32701 22.50142 22.55429 22.56096 22.56979 22.57367 22.62141 22.63380 22.65936 22.67947 22.68646 22.72947 22.73746 22.78691 31.48604 31.49983 31.53719 31.56003 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 N N N N 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 -0.411157 -0.416471 -0.694239 -0.025112 0.366408 -0.582150 0.120638 -0.347539 0.223921 -0.442740 -0.405808 -0.349533 0.370203 -0.257065 -0.213989 0.204428 -0.296929 -0.439448 -0.361522 0.225278 0.217406 0.220610 0.217130 0.278318 0.307776 0.229828 0.324089 0.228939 0.223013 0.224015 0.222021 0.220273 0.228302 0.294508 0.296600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C C C C C C C C C -0.103381 -0.092382 -0.103131 -0.025112 0.366408 -0.139465 0.120638 0.090201 0.223921 -0.164422 -0.175981 -0.120595 0.370203 -0.034052 0.010026 0.204428 -0.074909 -0.219175 -0.133221 0.00000 2.42515844e+00 9.39645457e-01 7.07244038e-01 2.29630263e+02 1.29283876e+01 1.91397215e+02 -1.73774498e+01 8.91486184e+00 1.47572086e+02 -5.6141 -0.0005 -0.0005 -0.0004 1.7606 7.8650 18.2591 21.8551 39.5015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9841 21.1297 39.4073 70.2004 112.0877 144.6437 163.0355 183.0410 220.9772 257.3864 274.8041 281.6728 295.4635 310.5733 421.5882 428.9161 432.7882 457.7271 485.8819 511.5245 515.0540 524.9702 540.7321 569.6246 575.1471 578.6225 606.5088 623.7306 639.0918 694.8913 741.4805 749.5404 750.7662 767.0366 782.9329 801.7482 807.3026 829.4995 850.8372 867.0699 876.5116 909.6472 926.6048 932.8286 965.3994 973.2411 1012.3039 1019.4815 1040.3630 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