Gaussian 09 GINC-KIMIK2068 CBGUSER 000225060 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.1820999999998 0 1 AuxInfo=1/0/N:15,16,21,19,20,17,18,10,14,8,9,12,11,13,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:36O1O1NNNN2NC3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s3s6s7;s1s5s8;s2s4s5;s10;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s15;s15;s15;s16;s16;s16;s17;s18;s7;s7;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5628.inp" -scrdir="/scratch/" chk=000225060.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225060 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 12 13 8 10 11 9 13 15 12 13 16 9 11 11 32 33 9 12 14 22 23 17 18 24 25 26 27 28 29 19 30 20 31 21 34 21 35 36 1.2175 1.2165 1.4135 1.4759 1.3954 1.3915 1.4315 1.483 1.4405 1.4265 1.4894 1.389 1.3884 1.4156 1.0175 1.0231 1.4217 1.4399 1.511 1.1133 1.1242 1.4019 1.4016 1.1071 1.1045 1.1048 1.1062 1.1047 1.1032 1.3972 1.0951 1.3976 1.0898 1.3989 1.089 1.3989 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 13 12 12 13 9 11 11 32 3 3 9 4 4 6 3 3 3 14 14 22 3 3 6 1 1 5 2 2 4 10 10 17 4 4 4 24 24 25 5 5 5 27 27 28 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 11 13 15 15 13 16 16 11 32 33 33 9 12 12 6 8 8 14 22 23 22 23 23 6 7 7 5 8 8 4 5 5 17 18 18 24 25 26 25 26 26 27 28 29 28 29 29 19 30 30 20 31 31 21 34 34 21 35 35 20 36 36 124.2738 106.1707 129.2336 119.8645 120.3188 119.8119 126.2333 118.0332 115.7246 104.6282 113.7192 111.9509 110.0344 106.1601 129.7847 124.055 128.5459 120.5976 110.8458 110.7697 109.5099 108.0236 111.0914 110.3306 106.995 112.1703 123.3916 124.3593 119.8653 128.1756 111.957 120.4536 122.2556 117.2883 119.47 120.3312 120.1987 110.1187 110.1804 110.2154 108.9767 108.944 108.3647 109.8013 110.4529 110.3839 109.0887 108.6708 108.4003 119.768 119.9425 120.2856 119.7258 120.2519 120.0151 120.1302 119.8073 120.0621 120.1602 119.8443 119.995 120.0085 119.9984 119.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 8 8 8 11 11 11 8 8 10 10 13 13 15 15 9 9 15 15 9 9 9 13 13 13 13 13 16 16 12 12 16 16 12 12 12 13 13 13 11 11 9 9 32 32 33 33 3 3 12 12 3 3 9 9 3 3 22 22 23 23 10 10 18 18 10 10 17 17 14 14 30 30 14 14 31 31 17 17 34 34 18 18 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 12 9 12 14 22 23 14 22 23 6 7 6 7 6 8 6 8 2 5 2 5 24 25 26 24 25 26 1 8 1 8 2 4 2 4 27 28 29 27 28 29 4 8 3 7 3 6 3 6 4 6 4 6 1 5 1 5 17 18 17 18 17 18 19 30 19 30 20 31 20 31 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 174.2836 -5.897 0.2791 -179.9015 -85.8833 151.2499 35.058 86.6752 -36.1916 -152.3835 -1.2169 175.6791 -174.819 2.077 179.3948 0.7003 -1.4007 179.9048 179.9144 -0.6515 0.7059 -179.86 -179.4481 60.3133 -59.2277 -0.2432 -120.4818 119.9772 -179.1686 0.3538 1.9668 -178.5108 179.5332 0.11 -1.5793 178.9976 -20.3528 -140.7005 99.4333 160.6638 40.316 -79.5502 179.7776 -1.4248 1.6342 -175.2263 60.4243 -123.0583 -174.0886 2.4288 179.6394 0.732 -0.193 -179.1005 -0.6333 179.8935 179.1573 -0.3159 96.7975 -83.1364 -141.2574 38.8087 -22.7681 157.298 179.0378 -1.6808 -1.0282 178.2532 -179.1005 1.8805 0.9661 -178.0529 0.373 -179.8624 -178.9059 0.8587 -0.2494 -179.9908 178.772 -0.9694 0.3407 -179.9596 -179.4233 0.2764 -0.4029 179.8973 179.3381 -0.3616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10886 LenP2D= 35115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00328 0.00504 0.00700 0.00890 0.00998 0.01141 0.01166 0.01281 0.01326 0.01507 0.01537 0.01697 0.01764 0.02064 0.02090 0.02103 0.02108 0.02109 0.02114 0.02116 0.02132 0.02377 0.02849 0.03720 0.03948 0.04958 0.06422 0.06661 0.07318 0.07387 0.07522 0.07631 0.10102 0.13544 0.15361 0.15635 0.15868 0.15945 0.15986 0.16001 0.16002 0.16006 0.16017 0.16023 0.16034 0.16062 0.16158 0.21996 0.22042 0.22377 0.23136 0.23695 0.24348 0.24817 0.24943 0.25015 0.25031 0.25102 0.25590 0.25680 0.26289 0.27499 0.31184 0.31778 0.32287 0.32525 0.32955 0.33032 0.33146 0.33179 0.33269 0.33331 0.33793 0.34276 0.34336 0.34938 0.34970 0.34983 0.35114 0.35367 0.35744 0.37948 0.38892 0.39477 0.41057 0.41350 0.41739 0.41964 0.43405 0.43851 0.44560 0.45452 0.45612 0.45874 0.45959 0.46155 0.46793 0.47267 0.50927 0.72302 0.96853 RFO step: Lambda=-1.03432009D-07. 1 2 3 0.00207577 0.00000273 0.00000000 0.00000237 0.00000048 0.00000048 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 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 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 2.41399 2.39193 2.67840 2.79402 2.62727 2.61838 2.68019 2.78729 2.73161 2.68474 2.79695 2.61976 2.58792 2.59622 1.92500 1.92151 2.65085 2.70073 2.88361 2.09310 2.09076 2.68128 2.67785 2.07806 2.08424 2.08441 2.07860 2.08336 2.08319 2.66662 2.07160 2.67397 2.07416 2.67563 2.07039 2.67009 2.07038 2.07018 2.20088 1.85072 2.22670 2.09125 2.10356 2.08837 2.21406 2.05379 2.01533 1.80911 2.10909 2.04079 2.08691 1.83397 2.28704 2.16215 2.20147 2.12108 1.96058 1.97497 1.90534 1.84126 1.92166 1.93434 1.88263 1.97035 2.15136 2.16118 2.12333 2.21647 1.94338 2.12884 2.11997 2.03438 2.10467 2.09995 2.07831 1.87681 1.92095 1.92127 1.92488 1.92489 1.89522 1.87061 1.92217 1.92230 1.93011 1.93052 1.88847 2.10103 2.08478 2.09737 2.10483 2.08785 2.09041 2.09916 2.09128 2.09274 2.09414 2.09243 2.09661 2.08888 2.09680 2.09751 -3.03634 0.11275 0.00545 -3.12865 -2.23555 1.90110 -0.11800 1.02717 -1.11936 -3.13846 -0.00060 -3.11695 3.03923 -0.07712 -3.13378 -0.00474 0.00818 3.13723 -3.13800 0.00503 0.00322 -3.13693 3.13840 1.04112 -1.04731 -0.00282 -2.10010 2.09466 3.13151 -0.01170 -0.00680 3.13317 -3.13637 0.00380 0.00201 -3.14101 0.00970 -2.09086 2.11082 -3.12899 1.05364 -1.02786 3.13828 0.00825 -0.00455 3.11163 -0.33556 2.83402 3.12992 0.01631 -3.13939 -0.00875 -0.00460 3.12604 0.00142 -3.13845 -3.13145 0.01186 0.89158 -2.27410 3.02904 -0.13663 -1.17263 1.94488 3.11482 -0.02325 -0.00298 -3.14105 -3.11128 0.01494 0.00659 3.13281 -0.00043 -3.13744 3.13762 0.00060 -0.00678 3.13531 -3.13298 0.00911 0.00029 -3.13915 3.13730 -0.00214 0.00328 -3.14047 -3.13880 0.00063 0.00007 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00009 0.00003 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00002 0.00008 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -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 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-0.00019 -0.00016 0.00027 0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00009 -0.00008 -0.00001 -0.00005 0.00005 0.00003 0.00001 -0.00004 -0.00002 0.00005 -0.00003 -0.00126 -0.00112 -0.00046 -0.00031 0.00068 0.00044 0.00065 -0.00028 -0.00052 -0.00031 0.00029 0.00015 0.00108 0.00094 -0.00060 -0.00030 0.00013 0.00042 0.00022 0.00051 -0.00050 -0.00021 0.00355 0.00375 0.00373 0.00428 0.00447 0.00446 0.00018 0.00039 -0.00008 0.00014 -0.00030 -0.00059 -0.00006 -0.00034 0.00287 0.00304 0.00307 0.00265 0.00281 0.00285 -0.00006 -0.00033 0.00002 0.00016 0.00088 0.00073 0.00047 0.00032 0.00025 0.00050 0.00011 0.00037 -0.00008 -0.00030 0.00009 -0.00013 -0.00192 -0.00220 -0.00162 -0.00191 -0.00190 -0.00219 -0.00047 -0.00032 -0.00019 -0.00004 0.00036 0.00050 0.00008 0.00022 0.00011 0.00008 -0.00003 -0.00006 0.00009 0.00001 -0.00005 -0.00013 0.00006 0.00002 0.00009 0.00005 -0.00016 -0.00012 -0.00008 -0.00004 2.41411 2.39203 2.67837 2.79385 2.62739 2.61845 2.68007 2.78735 2.73127 2.68473 2.79701 2.61971 2.58784 2.59615 1.92497 1.92150 2.65081 2.70080 2.88358 2.09313 2.09080 2.68125 2.67784 2.07806 2.08428 2.08434 2.07858 2.08340 2.08313 2.66667 2.07160 2.67393 2.07415 2.67558 2.07040 2.67015 2.07039 2.07018 2.20078 1.85066 2.22693 2.09126 2.10351 2.08841 2.21402 2.05390 2.01526 1.80914 2.10914 2.04092 2.08685 1.83402 2.28709 2.16205 2.20152 2.12104 1.96057 1.97511 1.90546 1.84121 1.92170 1.93427 1.88242 1.97034 2.15136 2.16119 2.12346 2.21620 1.94352 2.12888 2.11989 2.03441 2.10469 2.09993 2.07831 1.87680 1.92110 1.92103 1.92465 1.92516 1.89528 1.87058 1.92226 1.92211 1.92995 1.93079 1.88850 2.10105 2.08482 2.09731 2.10482 2.08793 2.09033 2.09916 2.09123 2.09279 2.09417 2.09244 2.09657 2.08885 2.09685 2.09748 -3.03760 0.11163 0.00499 -3.12896 -2.23487 1.90154 -0.11735 1.02689 -1.11988 -3.13877 -0.00031 -3.11680 3.04032 -0.07618 -3.13438 -0.00504 0.00831 3.13765 -3.13778 0.00554 0.00273 -3.13714 -3.14123 1.04487 -1.04357 0.00146 -2.09563 2.09911 3.13168 -0.01131 -0.00688 3.13331 -3.13667 0.00321 0.00195 -3.14136 0.01257 -2.08782 2.11389 -3.12634 1.05645 -1.02502 3.13822 0.00792 -0.00454 3.11179 -0.33468 2.83475 3.13039 0.01663 -3.13914 -0.00825 -0.00449 3.12640 0.00135 -3.13875 -3.13136 0.01173 0.88966 -2.27630 3.02742 -0.13854 -1.17453 1.94269 3.11435 -0.02357 -0.00317 -3.14109 -3.11092 0.01544 0.00667 3.13303 -0.00031 -3.13736 3.13758 0.00054 -0.00669 3.13531 -3.13302 0.00898 0.00036 -3.13912 3.13740 -0.00208 0.00312 -3.14059 -3.13888 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.009415 0.002076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.671857e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 12 13 8 10 11 9 13 15 12 13 16 9 11 11 32 33 9 12 14 22 23 17 18 24 25 26 27 28 29 19 30 20 31 21 34 21 35 36 1.2774 1.2658 1.4173 1.4785 1.3903 1.3856 1.4183 1.475 1.4455 1.4207 1.4801 1.3863 1.3695 1.3739 1.0187 1.0168 1.4028 1.4292 1.5259 1.1076 1.1064 1.4189 1.4171 1.0997 1.1029 1.103 1.0999 1.1025 1.1024 1.4111 1.0962 1.415 1.0976 1.4159 1.0956 1.413 1.0956 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 9 9 13 12 12 13 9 11 11 32 3 3 9 4 4 6 3 3 3 14 14 22 3 3 6 1 1 5 2 2 4 10 10 17 4 4 4 24 24 25 5 5 5 27 27 28 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 11 13 15 15 13 16 16 11 32 33 33 9 12 12 6 8 8 14 22 23 22 23 23 6 7 7 5 8 8 4 5 5 17 18 18 24 25 26 25 26 26 27 28 29 28 29 29 19 30 30 20 31 31 21 34 34 21 35 35 20 36 36 126.1009 106.0385 127.5806 119.8199 120.5252 119.6549 126.8564 117.6733 115.47 103.6542 120.8422 116.9288 119.5711 105.079 131.0376 123.882 126.1348 121.5288 112.333 113.1573 109.1677 105.4962 110.1032 110.8293 107.8666 112.8929 123.2637 123.8265 121.6579 126.9945 111.3475 121.9734 121.4654 116.5612 120.589 120.3185 119.0784 107.5331 110.0621 110.0808 110.2876 110.2881 108.5883 107.1783 110.1323 110.1398 110.587 110.6105 108.2016 120.3804 119.4491 120.1702 120.5978 119.6248 119.7716 120.2733 119.8213 119.9049 119.9852 119.8877 120.1271 119.6838 120.1378 120.1782 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 8 8 8 11 11 11 8 8 10 10 13 13 15 15 9 9 15 15 9 9 9 13 13 13 13 13 16 16 12 12 16 16 12 12 12 13 13 13 11 11 9 9 32 32 33 33 3 3 12 12 3 3 9 9 3 3 22 22 23 23 10 10 18 18 10 10 17 17 14 14 30 30 14 14 31 31 17 17 34 34 18 18 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 12 9 12 14 22 23 14 22 23 6 7 6 7 6 8 6 8 2 5 2 5 24 25 26 24 25 26 1 8 1 8 2 4 2 4 27 28 29 27 28 29 4 8 3 7 3 6 3 6 4 6 4 6 1 5 1 5 17 18 17 18 17 18 19 30 19 30 20 31 20 31 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -173.9694 6.4601 0.3123 -179.2583 -128.0877 108.9252 -6.7606 58.8525 -64.1346 -179.8204 -0.0343 -178.5881 174.1352 -4.4186 -179.5526 -0.2714 0.4687 179.7499 -179.7941 0.2881 0.1847 -179.7331 -180.1828 59.652 -60.0063 -0.1615 -120.3266 120.015 179.4221 -0.6705 -0.3898 179.5176 -179.7006 0.2177 0.1149 -179.9668 0.5555 -119.7974 120.9411 -179.2778 60.3693 -58.8922 179.8101 0.4725 -0.2608 178.2836 -19.2264 162.3774 179.3309 0.9347 -179.8736 -0.5012 -0.2638 179.1086 0.0816 -179.8197 -179.4189 0.6798 51.0836 -130.2963 173.5514 -7.8285 -67.1868 111.4332 178.466 -1.3321 -0.171 -179.969 -178.2634 0.856 0.3774 179.4968 -0.0244 -179.762 179.7722 0.0346 -0.3882 179.6398 -179.5063 0.5217 0.0168 -179.8598 179.7542 -0.1224 0.1879 -179.9355 -179.8402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.1820999999998 AuxInfo=1/0/N:15,16,21,19,20,17,18,10,14,8,9,12,11,13,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:36O1O1NNNN2NC3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s3s6s7;s1s5s8;s2s4s5;s10;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s15;s15;s15;s16;s16;s16;s17;s18;s7;s7;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619699 0.000000 3.099634 5.426897 0.000000 4.151420 2.300972 3.591369 0.000000 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4.121316 0.000000 5.559929 7.089796 2.432226 4.807221 5.894566 2.420265 0.000000 2.423112 4.090114 1.417347 2.433191 2.374036 2.316800 3.568235 0.000000 3.694995 3.590874 2.238552 1.385589 2.743452 1.386317 3.500010 1.402771 0.000000 3.176881 6.634309 1.478533 4.948597 4.628212 3.726237 3.046969 2.581555 3.677058 0.000000 4.421329 5.752444 1.390290 3.519313 4.531019 1.369468 1.373862 2.242906 2.166483 2.574157 0.000000 1.277431 3.700543 2.590606 2.924079 1.445508 3.677947 4.937213 1.429162 2.499109 3.231475 3.651623 0.000000 3.708940 1.265753 4.206433 1.418297 1.420701 3.739205 5.913307 2.824641 2.426085 5.376560 4.555904 2.563489 0.000000 4.258235 7.720768 2.507799 5.954428 5.765539 4.449456 3.189768 3.708360 4.650099 1.525941 3.185560 4.392225 6.469952 0.000000 5.675205 2.825994 4.704948 1.474969 3.776561 2.956115 5.361354 3.782781 2.484241 6.157932 4.271260 4.398912 2.501436 7.063325 0.000000 2.812258 2.729982 5.062780 3.745498 1.480081 5.601396 7.307765 3.744145 4.222596 5.692386 5.959430 2.503478 2.453071 6.807593 4.954476 0.000000 4.472218 7.639990 3.042918 5.977443 5.794630 4.664420 3.752296 3.958444 4.793445 2.558367 3.618698 4.552215 6.449316 1.418872 7.040931 6.789573 0.000000 5.474373 9.047365 3.669200 7.202449 7.089714 5.460103 3.674195 4.978174 5.852442 2.553367 4.108253 5.692023 7.786477 1.417058 8.241884 8.116543 2.444504 0.000000 5.789988 8.893674 4.393063 7.226694 7.120976 5.797685 4.611580 5.335352 6.066371 3.855780 4.762934 5.922479 7.736874 2.455527 8.190946 8.069712 1.411115 2.821306 0.000000 6.598239 10.133125 4.853608 8.274111 8.213769 6.461360 4.555025 6.135327 6.939268 3.857472 5.151090 6.841836 8.887171 2.459992 9.249426 9.217832 2.826985 1.415004 2.445929 0.000000 6.734647 10.066883 5.147863 8.286477 8.229755 6.608230 4.964293 6.286039 7.032412 4.368142 5.427361 6.941654 8.867585 2.842474 9.228176 9.199884 2.451615 2.448899 1.415880 1.412952 0.000000 3.811049 7.178287 2.118555 5.458778 5.231271 4.102230 3.139286 3.217332 4.187526 1.107618 2.922233 3.883910 5.935726 2.171905 6.600061 6.279009 3.465326 2.632877 4.626216 4.045382 4.861130 0.000000 2.299057 6.378506 2.069844 5.038923 4.174302 4.345239 4.090406 2.613693 3.943372 1.106385 3.402227 2.729900 5.167714 2.180192 6.389491 5.017749 2.925519 3.229820 4.234652 4.454153 4.860263 1.789650 0.000000 6.097143 2.306247 5.602210 2.088551 3.928082 4.024921 6.440827 4.521740 3.365605 7.016973 5.306400 4.854922 2.514727 7.970975 1.099661 4.843241 7.899152 9.197241 9.059168 10.216395 10.155985 7.479655 7.124849 0.000000 6.146302 3.583740 4.860130 2.123229 4.406737 2.936402 5.201238 4.119457 2.790527 6.295997 4.253555 4.886368 3.226493 7.265817 1.102935 5.621178 7.423889 8.326930 8.587994 9.385598 9.503938 6.564279 6.636126 1.807427 0.000000 6.137346 3.582454 4.861022 2.123529 4.403367 2.935720 5.212303 4.119174 2.793224 6.331422 4.254202 4.880773 3.224901 7.021586 1.103021 5.617740 6.836141 8.187223 7.857448 9.063242 8.917085 6.863107 6.659184 1.807502 1.791289 0.000000 2.256855 3.807548 5.046082 4.502326 2.088584 6.017770 7.422527 3.897425 4.694340 5.390250 6.134852 2.486902 3.358812 6.464292 5.828339 1.099949 6.486045 7.720229 7.740128 8.803321 8.814907 5.972024 4.554386 5.835182 6.453036 6.445210 0.000000 3.566946 2.708584 5.697231 4.070075 2.128222 6.070189 7.867085 4.368025 4.702331 6.354035 6.520179 3.229946 2.739910 7.591602 5.128699 1.102467 7.704586 8.850090 9.025185 10.024673 10.105160 6.797773 5.707024 4.881245 5.669407 5.943979 1.810561 0.000000 3.575091 2.687230 5.709604 4.063069 2.128246 6.070354 7.881401 4.377223 4.704639 6.406112 6.527005 3.237014 2.729186 7.376538 5.115280 1.102376 7.158661 8.737381 8.352096 9.742835 9.574763 7.102480 5.754223 4.862876 5.932522 5.655598 1.810744 1.786033 0.000000 3.892796 6.744252 2.831104 5.229204 4.972516 4.280074 3.976136 3.383248 4.185813 2.757942 3.492036 3.859352 5.603001 2.178164 6.319832 5.941838 1.096242 3.437094 2.178961 3.923222 3.445477 3.822376 2.910308 7.101663 6.829771 6.109427 5.709976 6.905615 6.212236 0.000000 5.734012 9.343079 3.940762 7.491003 7.377079 5.719784 3.853268 5.261934 6.133962 2.754022 4.356769 5.972970 8.080008 2.179557 8.524040 8.395515 3.439839 1.097600 3.918874 2.179296 3.441774 2.369959 3.436504 9.485654 8.487401 8.573299 7.985817 9.023469 9.122315 4.344372 0.000000 5.693892 7.812439 2.695336 5.599152 6.396559 3.320125 1.018664 4.025822 4.242546 2.806738 2.088099 5.280134 6.595238 2.548559 6.272509 7.741477 3.221535 2.769036 3.927326 3.572544 4.080671 2.872579 3.901091 7.335975 6.175256 6.107764 7.722583 8.365322 8.325790 3.710370 3.000903 0.000000 6.434578 7.419395 3.320380 5.077601 6.504787 2.607033 1.016821 4.280976 3.905674 4.059048 2.046155 5.696727 6.321081 4.146535 5.354593 7.959414 4.584320 4.527564 5.301833 5.259521 5.610349 4.105341 5.089485 6.454039 5.082995 5.096744 8.177511 8.473992 8.486332 4.770944 4.682673 1.758960 0.000000 6.257949 9.070856 5.083711 7.525292 7.425401 6.274824 5.345879 5.845296 6.485812 4.731490 5.406250 6.354242 7.988706 3.446231 8.428507 8.310917 2.174686 3.916907 1.095605 3.438856 2.179874 5.594722 5.011583 9.238888 8.930005 7.997713 8.017038 9.322598 8.452466 2.506896 5.014468 4.767941 5.946905 0.000000 7.544196 11.140784 5.777110 9.242362 9.211949 7.333707 5.255840 7.101363 7.885949 4.730933 6.002232 7.822002 9.886263 3.449879 10.187095 10.211955 3.922572 2.178894 3.440820 1.095598 2.179619 4.724103 5.336303 11.176855 10.254103 10.007999 9.771234 10.985296 10.775350 5.018804 2.505964 4.240290 5.876706 4.346877 0.000000 7.755365 11.032881 6.213255 9.261453 9.236838 7.562311 5.877743 7.331608 8.030814 5.463588 6.420162 7.976511 9.854385 3.937962 10.152098 10.182724 3.443802 3.442913 2.182283 2.180079 1.095491 5.936206 5.933158 11.077831 10.445540 9.770968 9.789475 11.115294 10.503518 4.350039 4.347815 4.989288 6.427420 2.512136 2.513549 0.000000 0.6573526 0.1772095 0.1540851 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= 232 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10693 LenP2D= 34402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -965.085085330104 -964.782900377244 0.302184952860 -965.373053987757 -0.590153610513 -965.462219975744 -0.089165987987 -965.493371990075 -0.031152014331 -965.500791610796 -0.007419620721 -965.501928250698 -0.001136639902 -965.501993425128 -0.000065174429 -965.502014840998 -0.000021415870 -965.502066046267 -0.000051205269 -965.502066206195 -0.000000159929 -965.502066042664 0.000000163532 -965.502068368164 -0.000002325500 -965.502068534610 -0.000000166446 -965.502068540023 -0.000000005413 -965.502068540321 -0.000000000298 -965.502068540356 -0.000000000035 -965.502068540373 -0.000000000017 -965.502068540 18 9.613986521387e+02 -5.585555847093e+03 1.991672916279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10705617e+00 1.36325450e+00 5.01165226e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 7 7 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 -0.046403482 -0.054062320 0.038166393 0.059045365 -0.022858918 -0.023500817 0.011965298 0.009188059 -0.002410283 -0.004129324 0.004077628 0.000251644 0.006393291 0.003276086 -0.003418909 -0.011051343 0.000424986 0.001397484 0.017572285 -0.005383752 0.002367792 0.008204678 0.006586639 -0.005360267 -0.013958861 -0.011754549 0.009840280 -0.001456171 -0.004495916 0.015002552 0.008978312 -0.001392053 -0.005359903 0.040588873 0.047593271 -0.029923591 -0.049313309 0.022691053 0.019354741 0.003335363 0.001090248 0.009202927 0.001939462 -0.000060907 -0.000984425 0.000556505 -0.000795408 0.003450773 0.006015670 -0.008647150 0.004287131 -0.002526865 0.007021790 0.000702319 0.000019194 -0.009327993 -0.003706963 -0.005965078 0.006865024 -0.004861236 -0.006665123 -0.004169506 -0.007484432 0.003898181 -0.000911904 -0.004763809 -0.001640235 0.010506509 -0.009078064 -0.005888718 -0.001971609 0.003487677 -0.001177630 -0.000613729 0.000302661 -0.000842579 -0.000563316 0.001167527 -0.001156389 0.005597179 -0.003033888 -0.002192965 0.003276293 -0.001914365 0.000277923 -0.000001165 -0.000971946 -0.000109790 0.000754603 0.001344028 0.000343512 0.003584481 0.001778938 -0.008826774 -0.001255868 0.007324896 0.001016961 -0.000930845 -0.005746528 -0.000090499 -0.004482595 -0.001215149 -0.003422263 0.002890612 -0.002236134 -0.003333473 -0.001744959 -0.003459051 0.059045365 0.014332325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.523161508630 -965.523250353410 -0.000088844780 -965.523249637423 0.000000715987 -965.523347363311 -0.000097725889 -965.523348026084 -0.000000662772 -965.523344776353 0.000003249731 -965.523350545327 -0.000005768974 -965.523350616165 -0.000000070838 -965.523350618430 -0.000000002265 -965.523350618644 -0.000000000214 -965.523350618692 -0.000000000048 -965.523350618700 -0.000000000009 -965.523350619 12 9.610227852725e+02 -5.531409483546e+03 1.964551788474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.736368 -18.735581 -14.070068 -14.060123 -14.049978 -14.035587 -14.000433 -10.032241 -10.017979 -10.010050 -9.979641 -9.957429 -9.943088 -9.936672 -9.926490 -9.926380 -9.925841 -9.924310 -9.924013 -9.922360 -9.915547 -0.978637 -0.962549 -0.940817 -0.890287 -0.854031 -0.849919 -0.829546 -0.794630 -0.726151 -0.707007 -0.693063 -0.660808 -0.653663 -0.642349 -0.595765 -0.584589 -0.567550 -0.559096 -0.545979 -0.522582 -0.507012 -0.481655 -0.470310 -0.461892 -0.448409 -0.440091 -0.432869 -0.419508 -0.417920 -0.408916 -0.398093 -0.397892 -0.391257 -0.381875 -0.375049 -0.370257 -0.359782 -0.346794 -0.344756 -0.338057 -0.336951 -0.335738 -0.322976 -0.317057 -0.300847 -0.267605 -0.249301 -0.245705 -0.238829 -0.229529 -0.224798 -0.221206 -0.206096 -0.177367 -0.060504 -0.058152 -0.055097 -0.019475 0.007120 0.044668 0.062551 0.075092 0.080667 0.083048 0.088129 0.093055 0.097709 0.104785 0.108372 0.113355 0.117721 0.127394 0.129913 0.139257 0.141513 0.147513 0.151433 0.165073 0.175837 0.176782 0.181722 0.185574 0.187146 0.195468 0.199339 0.208257 0.211833 0.217540 0.222342 0.238401 0.244924 0.249671 0.255030 0.259409 0.261362 0.266104 0.271553 0.280215 0.284652 0.290476 0.303790 0.307007 0.311441 0.321031 0.327943 0.331158 0.333944 0.341472 0.349425 0.350880 0.354415 0.362837 0.363865 0.374028 0.384209 0.386057 0.392321 0.395023 0.399940 0.409721 0.417379 0.422341 0.426874 0.434427 0.446409 0.460090 0.475846 0.477258 0.479466 0.488439 0.496708 0.503820 0.520865 0.535390 0.538126 0.546214 0.574783 0.591991 0.605453 0.607447 0.619448 0.622002 0.636639 0.646590 0.667952 0.676861 0.685532 0.698631 0.703026 0.737983 0.745187 0.766903 0.784497 0.792494 0.796466 0.817026 0.826985 0.831795 0.870278 0.878705 0.888437 0.892674 0.898067 0.904607 0.919411 0.938503 0.940296 0.971073 0.989162 0.994723 1.012308 1.023267 1.053370 1.062409 1.070471 1.071570 1.087368 1.092242 1.120302 1.135605 1.148120 1.153851 1.173235 1.183558 1.236374 1.248518 1.259721 1.280715 1.312545 1.346522 1.394563 1.435647 1.455975 1.480424 1.498378 1.572181 1.686866 1.730069 22.290337 22.328150 22.402008 22.467236 22.516527 22.537971 22.559619 22.570784 22.591480 22.614099 22.645051 22.666962 22.720524 22.757314 31.460736 31.481315 31.511608 31.512141 31.575929 41.559413 41.573978 29.117817 29.117626 22.044913 22.044899 22.045731 22.046116 22.046754 15.959046 15.956900 15.956733 15.952936 15.956629 15.951413 15.955178 15.957097 15.954844 15.955911 15.955884 15.956081 15.954638 15.957023 2.032668 2.017322 2.504458 2.170734 1.987319 2.203516 1.933313 1.557541 1.677438 1.721480 1.608231 1.701568 1.686880 1.688279 1.807365 1.687040 1.445928 1.556351 1.620912 1.498749 1.514503 1.149801 1.576808 1.549082 1.287097 1.595679 1.292791 1.435079 1.489139 1.275926 1.669737 1.233416 1.195396 1.342301 1.461295 1.689905 1.964378 1.471006 1.215999 1.056199 1.480744 1.713406 1.459421 1.384067 1.476580 1.702665 1.649787 1.207423 1.503594 2.318476 2.049929 1.830289 2.434987 1.883230 1.434961 1.449984 1.999108 2.224781 2.105752 1.482117 1.768169 1.815799 1.315671 1.962208 1.599520 1.648963 1.544503 1.370276 1.415733 1.680374 1.169327 1.355249 1.429536 1.599778 1.398400 1.772588 1.763501 1.372615 1.068363 1.878571 1.473864 1.130721 1.789734 1.410351 1.283077 1.435139 1.559765 1.365914 1.303055 1.355210 1.320978 1.749852 1.293327 1.792664 1.412148 1.510661 1.544779 1.709686 1.555877 1.971182 1.695968 1.895981 1.884400 2.039398 1.676219 1.715156 1.680735 2.171285 1.901697 1.879833 1.980233 1.670868 2.139315 1.710349 2.118613 1.565788 1.815154 2.011834 2.480973 1.782322 1.776661 2.157572 2.061004 2.239227 2.032020 2.003755 1.940557 2.673716 2.585138 2.255234 2.458116 2.082987 2.330909 2.517110 2.349631 2.856977 2.577159 2.473279 2.162183 3.143699 2.048034 2.107137 2.109806 2.029181 2.444685 2.144931 2.188338 2.706456 2.327888 2.415768 2.575605 2.593353 2.596838 2.598667 2.512417 2.634565 3.046494 2.613223 2.865539 2.862420 2.901344 2.927539 2.951489 2.765239 2.886677 2.862926 2.900279 2.847263 2.779357 2.735155 2.906223 2.724525 2.934065 2.835363 2.583395 2.860267 2.803071 2.551720 2.776860 2.821676 2.703636 2.701361 2.820160 2.769277 2.853654 2.770747 2.947046 2.870976 2.851198 3.045168 3.429087 3.915668 3.895191 3.351396 3.866087 4.256176 5.187203 5.199767 57.406570 57.402681 57.402700 57.397191 57.410387 57.406273 57.393122 57.395049 57.399063 57.402066 57.388742 57.396261 57.397875 57.381647 80.071632 80.073720 80.072519 80.071401 80.069372 105.844555 105.842681 9.610227852725D+02 PT10348.400S 2017-12-10T14:13:05.000+01:00 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 O O N N N N N 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 -0.269882 -0.237128 -0.167387 -0.179775 -0.237961 -0.110661 -0.587708 0.129983 0.108903 -0.622704 0.105512 0.205745 0.197338 0.488958 -0.617981 -0.605245 -0.403671 -0.372639 -0.236615 -0.238524 -0.237150 0.218786 0.273172 0.269787 0.243838 0.245590 0.262895 0.255554 0.244701 0.293588 0.254850 0.306461 0.326342 0.232016 0.228809 0.232203 0.00000 -14.03559 -14.00043 -10.03224 -10.01798 -10.01005 -9.97964 -9.95743 -9.94309 -9.93667 -9.92649 -9.92638 -9.92584 -9.92431 -9.92401 -9.92236 -9.91555 -0.97864 -0.96255 -0.94082 -0.89029 -0.85403 -0.84992 -0.82955 -0.79463 -0.72615 -0.70701 -0.69306 -0.66081 -0.65366 -0.64235 -0.59577 -0.58459 -0.56755 -0.55910 -0.54598 -0.52258 -0.50701 -0.48166 -0.47031 -0.46189 -0.44841 -0.44009 -0.43287 -0.41951 -0.41792 -0.40892 -0.39809 -0.39789 -0.39126 -0.38187 -0.37505 -0.37026 -0.35978 -0.34679 -0.34476 -0.33806 -0.33695 -0.33574 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73637 -18.73558 -14.07007 -14.06012 -14.04998 -14.03559 -14.00043 -10.03224 -10.01798 -10.01005 -9.97964 -9.95743 -9.94309 -9.93667 -9.92649 -9.92638 -9.92584 -9.92431 -9.92401 -9.92236 -9.91555 -0.97864 -0.96255 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0.24384 0.50880 0.24394 0.51355 0.23360 0.51538 0.24004 0.48549 0.16248 0.48733 0.17748 0.51521 0.25184 0.51542 0.25175 0.51514 0.25042 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 O O N N N N N 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 -0.302806 -0.276501 -0.238808 -0.157843 -0.221179 -0.107587 -0.608303 0.164409 0.097067 -0.570297 0.154369 0.170589 0.201947 0.461548 -0.616997 -0.603463 -0.350992 -0.461679 -0.224328 -0.218056 -0.238154 0.240562 0.299284 0.271165 0.244660 0.244139 0.267861 0.247274 0.247264 0.252845 0.244576 0.352024 0.335189 0.232953 0.232834 0.234435 0.00000 -2.26828454e+00 1.30902054e+00 -4.21822091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7654 3.3272 -1.0722 6.7424 -121.2414 -120.7520 -119.3283 -3.2173 2.6265 4.1311 -0.8009 -0.3114 1.1122 -3.2173 2.6265 4.1311 -196.6176 29.5964 -9.3101 3.4412 45.3889 -2.8082 -12.2523 4.4452 -17.7160 -22.1398 -7171.8089 -1459.2827 -723.2377 278.7980 2.4247 85.7416 164.9157 -117.8133 219.9871 -1363.4105 -1191.7224 -385.8527 54.9547 -10.9558 82.7655 0 -965.5233506 4.316E-9 3.101E-5 -0.5954138,-0.2315143,0.8269281,-2.3920206,1.9527395,3.0713815 C01 [X(C14H15N5O2)] -2.2682845 1.3090205 -0.4218221 @ -0.000062028 -0.000031163 0.000020977 -0.000002585 -0.000015851 -0.000001383 -0.000081982 -0.000003092 -0.000004575 0.000012879 -0.000058941 -0.000012259 -0.000131030 0.000005718 0.000012966 -0.000012892 -0.000036171 -0.000000149 0.000030218 -0.000029405 -0.000023192 0.000012795 0.000040593 0.000061646 -0.000057740 0.000006095 -0.000022366 0.000022163 -0.000000310 -0.000067646 0.000033373 0.000039861 0.000012775 0.000175173 0.000002861 -0.000050874 0.000028359 0.000071245 -0.000003677 -0.000002824 -0.000006786 0.000037034 -0.000004720 0.000015374 -0.000024840 0.000019312 -0.000022749 -0.000017871 0.000014564 0.000012791 0.000000730 0.000016726 -0.000019187 0.000003879 -0.000023491 0.000001025 -0.000005480 0.000005201 0.000012216 0.000027156 0.000008702 -0.000017605 -0.000020107 0.000005843 -0.000009341 0.000011095 -0.000000939 -0.000003743 0.000002857 0.000000453 0.000007094 0.000004340 0.000021525 0.000002700 0.000007470 -0.000017984 0.000006991 0.000021014 0.000006420 0.000006162 -0.000006054 0.000001452 -0.000004091 0.000006616 0.000002673 0.000016305 -0.000002635 0.000005135 -0.000003772 0.000000857 -0.000012807 0.000000142 -0.000001821 0.000001093 0.000013547 0.000018231 -0.000007185 0.000005096 0.000012187 0.000005792 -0.000001049 -0.000003836 -0.000005211 -0.000002666 0.000003583 -0.000006430 0.000000107 0.000003350 270.1820999999998 AuxInfo=1/0/N:15,16,21,19,20,17,18,10,14,8,9,12,11,13,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:36O1O1NNNN2NC3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s3s6s7;s1s5s8;s2s4s5;s10;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s15;s15;s15;s16;s16;s16;s17;s18;s7;s7;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000225060 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1820999999998 0 1 AuxInfo=1/0/N:15,16,21,19,20,17,18,10,14,8,9,12,11,13,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:36O1O1NNNN2NC3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s3s6s7;s1s5s8;s2s4s5;s10;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s15;s15;s15;s16;s16;s16;s17;s18;s7;s7;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6742.inp" -scrdir="/scratch/" chk=000225060-Freq.chk nprocshared=4 mem=3GB #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 000225060 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000036 0.066014 0.024911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.896390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.3115726345 240 564 240 75 75 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 36 36 36 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 0 270.1820999999998 AuxInfo=1/0/N:15,16,21,19,20,17,18,10,14,8,9,12,11,13,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:36O1O1NNNN2NC3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s3s6s7;s1s5s8;s2s4s5;s10;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s15;s15;s15;s16;s16;s16;s17;s18;s7;s7;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723326 0.000000 3.128789 5.470048 0.000000 4.200267 2.348387 3.568012 0.000000 2.378996 2.344747 3.763343 2.414945 0.000000 4.738787 4.812976 2.299928 2.471264 4.121316 0.000000 5.559929 7.089796 2.432226 4.807221 5.894566 2.420265 0.000000 2.423113 4.090114 1.417348 2.433190 2.374036 2.316800 3.568234 0.000000 3.694996 3.590874 2.238552 1.385589 2.743452 1.386316 3.500010 1.402771 0.000000 3.176881 6.634309 1.478534 4.948597 4.628213 3.726238 3.046970 2.581555 3.677059 0.000000 4.421329 5.752443 1.390290 3.519312 4.531019 1.369469 1.373862 2.242905 2.166483 2.574158 0.000000 1.277431 3.700542 2.590606 2.924078 1.445508 3.677947 4.937213 1.429163 2.499109 3.231476 3.651623 0.000000 3.708940 1.265753 4.206433 1.418297 1.420700 3.739205 5.913307 2.824640 2.426085 5.376560 4.555904 2.563488 0.000000 4.258235 7.720768 2.507799 5.954428 5.765540 4.449456 3.189769 3.708360 4.650099 1.525940 3.185560 4.392225 6.469951 0.000000 5.675205 2.825995 4.704949 1.474970 3.776561 2.956115 5.361354 3.782781 2.484241 6.157933 4.271260 4.398912 2.501436 7.063325 0.000000 2.812258 2.729982 5.062780 3.745497 1.480080 5.601396 7.307765 3.744145 4.222595 5.692386 5.959429 2.503477 2.453071 6.807593 4.954476 0.000000 4.472218 7.639990 3.042918 5.977443 5.794631 4.664421 3.752296 3.958444 4.793445 2.558367 3.618698 4.552215 6.449316 1.418872 7.040931 6.789573 0.000000 5.474373 9.047365 3.669199 7.202448 7.089714 5.460102 3.674194 4.978173 5.852442 2.553367 4.108253 5.692023 7.786477 1.417058 8.241884 8.116542 2.444504 0.000000 5.789988 8.893674 4.393063 7.226693 7.120976 5.797686 4.611580 5.335351 6.066371 3.855780 4.762934 5.922479 7.736874 2.455527 8.190946 8.069711 1.411115 2.821306 0.000000 6.598239 10.133125 4.853607 8.274110 8.213769 6.461360 4.555025 6.135327 6.939268 3.857471 5.151090 6.841836 8.887171 2.459991 9.249426 9.217832 2.826985 1.415004 2.445929 0.000000 6.734647 10.066883 5.147863 8.286477 8.229755 6.608230 4.964293 6.286039 7.032412 4.368141 5.427361 6.941654 8.867585 2.842474 9.228177 9.199883 2.451615 2.448899 1.415880 1.412952 0.000000 3.811049 7.178288 2.118554 5.458778 5.231272 4.102230 3.139286 3.217332 4.187527 1.107618 2.922234 3.883910 5.935726 2.171904 6.600061 6.279009 3.465326 2.632877 4.626215 4.045382 4.861130 0.000000 2.299057 6.378506 2.069844 5.038923 4.174303 4.345239 4.090407 2.613694 3.943373 1.106385 3.402227 2.729901 5.167714 2.180192 6.389492 5.017749 2.925520 3.229819 4.234652 4.454153 4.860263 1.789650 0.000000 6.097142 2.306247 5.602210 2.088551 3.928081 4.024920 6.440827 4.521739 3.365605 7.016974 5.306400 4.854921 2.514727 7.970975 1.099660 4.843240 7.899152 9.197240 9.059168 10.216395 10.155984 7.479655 7.124849 0.000000 6.146302 3.583740 4.860130 2.123229 4.406736 2.936401 5.201238 4.119456 2.790526 6.295997 4.253554 4.886368 3.226493 7.265817 1.102935 5.621178 7.423889 8.326929 8.587994 9.385597 9.503938 6.564279 6.636126 1.807427 0.000000 6.137346 3.582454 4.861022 2.123529 4.403366 2.935720 5.212302 4.119174 2.793223 6.331422 4.254201 4.880772 3.224901 7.021586 1.103021 5.617739 6.836141 8.187222 7.857447 9.063241 8.917085 6.863107 6.659184 1.807503 1.791289 0.000000 2.256854 3.807548 5.046082 4.502326 2.088585 6.017770 7.422527 3.897426 4.694341 5.390250 6.134851 2.486901 3.358811 6.464292 5.828340 1.099949 6.486045 7.720229 7.740127 8.803321 8.814907 5.972024 4.554386 5.835181 6.453035 6.445210 0.000000 3.566946 2.708584 5.697231 4.070075 2.128222 6.070189 7.867085 4.368025 4.702331 6.354036 6.520179 3.229946 2.739910 7.591602 5.128699 1.102468 7.704586 8.850090 9.025185 10.024673 10.105160 6.797774 5.707025 4.881244 5.669407 5.943979 1.810561 0.000000 3.575091 2.687230 5.709604 4.063069 2.128247 6.070354 7.881401 4.377224 4.704640 6.406113 6.527005 3.237014 2.729186 7.376538 5.115280 1.102377 7.158662 8.737381 8.352096 9.742835 9.574763 7.102480 5.754224 4.862876 5.932522 5.655598 1.810744 1.786034 0.000000 3.892795 6.744251 2.831104 5.229203 4.972515 4.280074 3.976136 3.383248 4.185813 2.757941 3.492036 3.859352 5.603000 2.178164 6.319832 5.941837 1.096242 3.437093 2.178961 3.923222 3.445478 3.822375 2.910308 7.101662 6.829771 6.109427 5.709976 6.905615 6.212236 0.000000 5.734012 9.343079 3.940762 7.491003 7.377080 5.719784 3.853268 5.261934 6.133963 2.754022 4.356770 5.972971 8.080008 2.179557 8.524041 8.395514 3.439839 1.097601 3.918874 2.179296 3.441774 2.369959 3.436505 9.485654 8.487401 8.573299 7.985817 9.023469 9.122316 4.344372 0.000000 5.693892 7.812439 2.695335 5.599152 6.396559 3.320125 1.018665 4.025821 4.242547 2.806738 2.088100 5.280134 6.595238 2.548559 6.272509 7.741476 3.221535 2.769035 3.927326 3.572543 4.080671 2.872579 3.901090 7.335975 6.175256 6.107764 7.722583 8.365322 8.325791 3.710370 3.000903 0.000000 6.434578 7.419395 3.320379 5.077601 6.504786 2.607033 1.016820 4.280976 3.905673 4.059048 2.046155 5.696727 6.321081 4.146535 5.354593 7.959414 4.584319 4.527564 5.301833 5.259521 5.610349 4.105341 5.089485 6.454039 5.082995 5.096744 8.177510 8.473991 8.486332 4.770944 4.682673 1.758961 0.000000 6.257950 9.070857 5.083711 7.525292 7.425401 6.274824 5.345879 5.845296 6.485812 4.731490 5.406249 6.354243 7.988706 3.446231 8.428508 8.310917 2.174686 3.916907 1.095605 3.438856 2.179874 5.594722 5.011583 9.238888 8.930005 7.997713 8.017039 9.322598 8.452466 2.506896 5.014467 4.767941 5.946905 0.000000 7.544196 11.140784 5.777109 9.242361 9.211949 7.333708 5.255841 7.101363 7.885949 4.730932 6.002232 7.822003 9.886262 3.449879 10.187095 10.211955 3.922571 2.178894 3.440820 1.095598 2.179619 4.724102 5.336303 11.176855 10.254102 10.007998 9.771234 10.985296 10.775350 5.018804 2.505964 4.240290 5.876707 4.346876 0.000000 7.755364 11.032881 6.213255 9.261453 9.236838 7.562311 5.877743 7.331608 8.030814 5.463588 6.420162 7.976510 9.854384 3.937962 10.152098 10.182723 3.443802 3.442912 2.182283 2.180079 1.095491 5.936205 5.933158 11.077830 10.445540 9.770968 9.789474 11.115294 10.503517 4.350039 4.347814 4.989288 6.427420 2.512135 2.513549 0.000000 C14H15N5O2 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 0 270.1820999999998 AuxInfo=1/0/N:15,16,21,19,20,17,18,10,14,8,9,12,11,13,7,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:36O1O1NNNN2NC3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s3s6s7;s1s5s8;s2s4s5;s10;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s15;s15;s15;s16;s16;s16;s17;s18;s7;s7;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6573526 0.1772095 0.1540851 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10693 LenP2D= 34402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -965.108867511862 -964.688151966645 0.420715545217 -965.281327603618 -0.593175636973 -965.504814333179 -0.223486729561 -965.511910110387 -0.007095777208 -965.522231518624 -0.010321408237 -965.523228584285 -0.000997065661 -965.523355569664 -0.000126985379 -965.523403263312 -0.000047693648 -965.523406084736 -0.000002821424 -965.523328796531 0.000077288204 -965.523331328468 -0.000002531937 -965.523330298150 0.000001030318 -965.523331824636 -0.000001526487 -965.523331878737 -0.000000054100 -965.523331884386 -0.000000005649 -965.523331884517 -0.000000000131 -965.523331884591 -0.000000000074 -965.523331884583 0.000000000008 -965.523331885 19 9.610229386950e+02 -5.531409701056e+03 1.964551857842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.76D+02 1.51D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.23D+02 2.93D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.37D-01 8.10D-02. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.50D-04 2.18D-03. 86 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.02D-07 2.42D-05. 15 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 5.91D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.26D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.312 14.797 175.213 -12.669 0.751 135.986 466.634 27.778 374.804 -43.091 11.553 262.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4206S 2017-12-10T14:30:44.000+01:00 -18.73638 -18.73559 -14.07007 -14.06013 -14.04998 -14.03559 -14.00043 -10.03224 -10.01798 -10.01005 -9.97964 -9.95743 -9.94309 -9.93667 -9.92649 -9.92637 -9.92584 -9.92430 -9.92400 -9.92235 -9.91555 -0.97864 -0.96255 -0.94082 -0.89029 -0.85403 -0.84992 -0.82955 -0.79462 -0.72615 -0.70701 -0.69306 -0.66081 -0.65366 -0.64235 -0.59577 -0.58459 -0.56755 -0.55909 -0.54598 -0.52258 -0.50701 -0.48164 -0.47031 -0.46189 -0.44841 -0.44009 -0.43287 -0.41951 -0.41792 -0.40892 -0.39809 -0.39789 -0.39126 -0.38187 -0.37505 -0.37026 -0.35978 -0.34680 -0.34475 -0.33805 -0.33695 -0.33574 -0.32297 -0.31705 -0.30085 -0.26761 -0.24930 -0.24570 -0.23883 -0.22953 -0.22480 -0.22121 -0.20610 -0.17737 -0.06050 -0.05815 -0.05510 -0.01948 0.00712 0.04466 0.06255 0.07510 0.08066 0.08305 0.08812 0.09305 0.09771 0.10478 0.10837 0.11336 0.11773 0.12740 0.12991 0.13925 0.14149 0.14752 0.15143 0.16505 0.17589 0.17679 0.18172 0.18558 0.18714 0.19549 0.19933 0.20827 0.21184 0.21755 0.22234 0.23840 0.24495 0.24967 0.25503 0.25942 0.26134 0.26611 0.27156 0.28021 0.28465 0.29048 0.30384 0.30700 0.31148 0.32106 0.32798 0.33118 0.33394 0.34148 0.34943 0.35087 0.35440 0.36284 0.36389 0.37403 0.38419 0.38602 0.39235 0.39506 0.39992 0.40972 0.41734 0.42232 0.42687 0.43439 0.44637 0.46009 0.47583 0.47723 0.47946 0.48843 0.49669 0.50379 0.52086 0.53537 0.53811 0.54620 0.57478 0.59197 0.60545 0.60745 0.61945 0.62198 0.63664 0.64658 0.66793 0.67683 0.68554 0.69862 0.70303 0.73794 0.74520 0.76691 0.78449 0.79246 0.79646 0.81702 0.82700 0.83180 0.87027 0.87871 0.88844 0.89269 0.89807 0.90460 0.91940 0.93851 0.94029 0.97107 0.98916 0.99473 1.01232 1.02326 1.05337 1.06239 1.07048 1.07157 1.08738 1.09225 1.12031 1.13559 1.14810 1.15386 1.17323 1.18354 1.23639 1.24852 1.25966 1.28069 1.31255 1.34652 1.39457 1.43564 1.45595 1.48044 1.49841 1.57215 1.68685 1.73003 22.29034 22.32815 22.40201 22.46724 22.51653 22.53798 22.55962 22.57078 22.59148 22.61410 22.64505 22.66697 22.72052 22.75732 31.46073 31.48131 31.51161 31.51214 31.57593 41.55941 41.57397 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 O O N N N N N 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 -0.302750 -0.276469 -0.238632 -0.157861 -0.221138 -0.107431 -0.608284 0.164185 0.096930 -0.570480 0.154340 0.170497 0.201951 0.461603 -0.616843 -0.603452 -0.350993 -0.461706 -0.224302 -0.218078 -0.238180 0.240597 0.299350 0.271132 0.244622 0.244101 0.267866 0.247272 0.247257 0.252892 0.244561 0.352016 0.335200 0.232947 0.232840 0.234440 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 O O N N N N N C C C C C C C C C C C C C C -0.302750 -0.276469 -0.238632 -0.157861 -0.221138 -0.107431 0.078932 0.164185 0.096930 -0.030532 0.154340 0.170497 0.201951 0.461603 0.143012 0.158943 -0.098101 -0.217145 0.008645 0.014762 -0.003740 0.00000 2.38449970e+00 1.15742538e+00 -1.02335957e-01 2.70311819e+02 1.47971602e+01 1.75212888e+02 -1.26687865e+01 7.51260980e-01 1.35986068e+02 -5.2851 -0.0002 0.0005 0.0006 1.7270 9.0944 24.8412 32.2071 43.5822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8344 32.1564 43.5785 76.0237 86.8061 95.2509 116.6897 128.3206 132.9919 156.3170 213.9691 232.5608 241.5918 251.2431 302.7629 312.8137 318.9050 357.0024 370.4498 384.8388 401.9048 409.2866 413.5014 440.0938 478.1097 490.3390 497.2661 520.4465 575.3158 615.4539 643.5807 686.5609 698.4461 701.5183 704.4268 719.0606 729.2613 754.6428 764.9284 799.4118 818.2133 859.9275 917.6301 947.6531 957.1923 983.3399 989.9784 996.0933 1002.9921 1026.2802 1035.7405 1045.3577 1085.1400 1100.9261 1129.8107 1132.5704 1174.5468 1187.0067 1189.3154 1210.8679 1224.5600 1227.4915 1258.0413 1268.7826 1296.7081 1328.1505 1356.0504 1382.4891 1385.8507 1410.3717 1426.6612 1436.5483 1446.9431 1464.4110 1473.9538 1477.3458 1477.9938 1479.0960 1487.7210 1500.8889 1543.9804 1582.2469 1594.0621 1609.6470 1613.8843 1644.6149 1651.1238 2980.1734 3005.9947 3009.4053 3037.6432 3094.4011 3100.5655 3115.4943 3128.6599 3135.0842 3137.9331 3139.5328 3150.7901 3167.4644 3534.0501 3686.1410 5.3210 3.9846 5.2277 1.0787 3.5717 4.6061 1.2890 3.8807 3.6012 4.7794 4.3450 4.3625 6.7256 4.2886 2.8976 3.3095 3.9565 4.1733 6.6699 8.8588 2.6165 2.9858 1.6332 2.6566 3.3629 1.6735 2.6400 7.6030 5.6698 6.3118 9.8826 5.1547 10.4694 6.5152 3.5074 2.2743 10.8358 2.9763 3.8573 3.4985 4.4299 1.2453 1.4450 2.1430 5.2991 1.3923 5.9877 1.9918 1.4641 2.2180 2.3613 2.8174 1.7077 2.3617 1.3011 1.2978 1.0573 3.5729 1.1277 3.1068 4.0931 2.7751 1.7019 4.8658 3.4608 1.4264 1.7328 3.7378 4.7325 1.3640 1.3670 2.3134 2.2104 1.5979 1.0457 1.3147 1.0428 1.1862 1.6330 2.1477 4.1694 2.3898 5.9546 4.1881 5.4738 3.1047 9.4115 1.0598 1.0336 1.0327 1.1042 1.1024 1.1021 1.0882 1.0862 1.1023 1.1011 1.0911 1.0960 1.1015 1.0465 1.1033 0.0019 0.0024 0.0058 0.0037 0.0159 0.0246 0.0103 0.0376 0.0375 0.0688 0.1172 0.1390 0.2313 0.1595 0.1565 0.1908 0.2371 0.3134 0.5393 0.7730 0.2490 0.2947 0.1645 0.3032 0.4529 0.2371 0.3846 1.2133 1.1057 1.4086 2.4117 1.4316 3.0091 1.8891 1.0254 0.6928 3.3953 0.9986 1.3298 1.3173 1.7474 0.5426 0.7169 1.1339 2.8606 0.7932 3.4575 1.1644 0.8678 1.3764 1.4925 1.8139 1.1848 1.6865 0.9786 0.9808 0.8594 2.9660 0.9398 2.6838 3.6163 2.4635 1.5870 4.6151 3.4285 1.4824 1.8774 4.2091 5.3552 1.5986 1.6393 2.8129 2.7266 2.0190 1.3385 1.6906 1.3422 1.5290 2.1295 2.8505 5.8560 3.5250 8.9148 6.3933 8.4001 4.9476 15.1172 5.5457 5.5026 5.5106 6.0032 6.2193 6.2424 6.2233 6.2646 6.3831 6.3879 6.3362 6.4109 6.5109 7.7009 8.8323 0.1750 0.1076 0.9209 0.0689 0.7376 0.3417 0.6371 1.8709 12.6242 4.0198 5.5588 3.9610 3.5127 2.6786 1.4656 3.3365 0.8862 10.8833 1.1737 16.8242 2.2754 18.1983 19.7947 6.2642 20.9624 200.5640 83.8222 4.0049 2.3732 0.5232 7.0036 1.1794 3.8307 10.2610 24.2602 66.4868 20.7672 24.0287 3.5631 7.7405 1.3603 0.5230 5.1671 0.4439 57.6097 0.3911 0.2683 33.6271 8.0343 11.4920 0.6852 38.3745 18.5284 6.6835 0.3070 0.1616 0.1709 37.5732 1.2370 64.1898 20.5679 1.5227 24.6319 49.0980 26.0070 5.4099 44.0283 10.6645 34.8180 8.0302 80.5243 180.6141 68.8559 72.6081 15.6772 35.8475 16.3281 6.8276 98.8401 127.3755 181.7985 57.2099 2.0285 631.2466 21.5466 371.4484 324.3014 44.9073 39.4006 34.1884 27.0208 18.8825 19.0984 7.9029 1.2783 0.6768 0.5389 9.0710 30.6243 21.2812 130.1796 88.5116 8 8 7 7 7 7 7 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 -0.05 -0.03 0.07 -0.08 0.04 -0.16 0.00 -0.05 0.13 -0.04 0.00 -0.03 -0.06 0.01 -0.04 0.00 -0.03 0.08 0.02 -0.05 0.16 -0.02 -0.03 0.07 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