Gaussian 09 GINC-KIMIK2025 CBGUSER 000242474 EM64L-G09RevD.01 17-Jan-2018 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 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,15,16,11,12,17,18,13,14,6,19,9,7,8,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s7;s9;s9;s11;s12;s13;s14;s17s18;s15s16;s19;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30216.inp" -scrdir="/scratch/" chk=000242474.chk nprocshared=4 mem=7GB #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 000242474 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 8 10 5 10 24 8 10 25 6 7 8 9 22 23 11 12 13 14 15 26 16 27 17 28 18 29 20 30 20 31 19 32 19 33 21 34 35 36 37 1.2028 1.2061 1.4932 1.4062 1.0139 1.4166 1.4429 1.0164 1.5455 1.5189 1.573 1.5033 1.1132 1.111 1.4054 1.4005 1.4032 1.4029 1.3954 1.094 1.3995 1.0894 1.3951 1.0908 1.3959 1.0892 1.3995 1.0894 1.3967 1.0893 1.4046 1.0887 1.404 1.0886 1.4936 1.0888 1.0984 1.1004 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 10 8 8 10 3 3 3 6 6 7 5 5 5 9 9 22 5 5 11 1 1 4 6 6 13 2 2 3 7 7 15 7 7 16 9 9 17 9 9 18 11 11 20 12 12 20 13 13 19 14 14 19 17 17 18 15 15 16 19 19 19 35 35 36 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 10 24 24 10 25 25 6 7 8 7 8 8 9 22 23 22 23 23 11 12 12 4 5 5 13 14 14 3 4 4 15 26 26 16 27 27 17 28 28 18 29 29 20 30 30 20 31 31 19 32 32 19 33 33 18 21 21 16 34 34 35 36 37 36 37 37 113.1222 120.8425 123.3377 112.4389 124.7558 122.7653 111.3283 112.5411 101.6435 111.8388 108.9147 110.0621 112.4166 108.9698 109.888 110.2277 110.2938 104.7593 118.6727 121.7913 119.5192 124.5562 128.9465 106.4823 120.4325 120.1704 119.3968 127.9916 125.7799 106.2232 120.2071 120.187 119.5977 120.0402 120.9056 119.054 120.3015 119.9073 119.7899 120.3125 120.2012 119.4846 120.1682 119.7974 120.034 120.3252 119.6277 120.047 120.3862 119.6571 119.9566 120.3601 119.6638 119.9759 119.2428 120.3699 120.3836 119.74 120.0767 120.1829 112.344 110.7378 112.3784 107.1198 106.8372 107.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 24 24 24 5 5 24 24 10 10 25 25 8 8 25 25 3 3 3 7 7 7 8 8 8 3 3 6 6 8 8 3 3 6 6 7 7 5 5 22 22 23 23 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 7 7 26 26 7 7 27 27 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 17 17 17 18 18 18 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 10 10 10 10 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 6 7 8 6 7 8 2 4 2 4 1 5 1 5 2 3 2 3 9 22 23 9 22 23 9 22 23 11 12 11 12 11 12 1 4 1 4 1 4 13 14 13 14 13 14 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 20 30 20 30 20 31 20 31 19 32 19 32 19 33 19 33 16 34 16 34 15 34 15 34 18 21 18 21 17 21 17 21 35 36 37 35 36 37 -113.0923 120.4352 2.7416 48.8923 -77.5802 164.7262 177.6289 -3.1721 16.1611 -164.64 178.1188 -0.5805 -4.1351 177.1656 -178.5017 2.2765 3.7004 -175.5214 -57.3066 -179.8058 65.9375 69.5507 -52.9485 -167.2052 -168.5802 68.9206 -45.3361 -161.9307 19.5687 71.8713 -106.6293 -49.3361 132.1633 -179.8459 -1.2232 -62.2547 116.368 60.6861 -120.6912 -81.026 99.1881 40.7604 -139.0255 155.9574 -23.8286 -178.5304 2.5155 0.0051 -178.949 178.4869 -1.6996 -0.0014 179.8122 -179.7829 0.6376 0.0047 -179.5748 179.7884 0.2612 0.0002 -179.5269 0.0608 -179.6912 179.021 -0.7309 -0.0685 179.831 -179.8855 0.014 0.0655 -179.9688 179.6456 -0.3888 -0.0754 -179.9094 179.4551 -0.3789 -0.13 -179.9235 179.6213 -0.1721 0.134 179.9272 -179.765 0.0282 -0.1392 -179.4385 179.8953 0.596 0.1441 179.4433 179.9775 -0.7233 -30.4705 89.2613 -150.9948 150.2382 -90.0299 29.714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11312 LenP2D= 36849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.23D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00398 0.00523 0.00637 0.00744 0.00892 0.01264 0.01294 0.01480 0.01532 0.01578 0.02029 0.02060 0.02077 0.02078 0.02081 0.02092 0.02097 0.02101 0.02106 0.02112 0.02114 0.02115 0.02121 0.02129 0.02168 0.02578 0.04371 0.04609 0.05053 0.05457 0.06836 0.07157 0.07267 0.08685 0.09199 0.12518 0.12830 0.15356 0.15795 0.15873 0.15990 0.15993 0.15996 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16011 0.16099 0.19358 0.21518 0.22002 0.22024 0.22044 0.22961 0.23105 0.23476 0.24235 0.24580 0.24999 0.25049 0.25427 0.25651 0.26230 0.27657 0.30780 0.31296 0.32222 0.32484 0.32550 0.33520 0.33684 0.33858 0.33907 0.34397 0.34758 0.34869 0.34885 0.34905 0.34923 0.34961 0.34969 0.35022 0.37048 0.40373 0.41509 0.41569 0.41632 0.41727 0.42492 0.44934 0.45026 0.45148 0.45272 0.45418 0.45616 0.45920 0.46074 0.46302 0.50081 0.85623 1.02555 RFO step: Lambda=-3.45974035D-07. 1 2 0.00108399 0.00000065 0.00000093 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.36771 2.36709 2.78460 2.62163 1.92638 2.63556 2.71100 1.92817 2.98170 2.91349 2.95869 2.87344 2.08583 2.09027 2.68273 2.67329 2.68165 2.68238 2.66675 2.06970 2.67169 2.06848 2.66653 2.07121 2.67036 2.07414 2.67391 2.07053 2.66921 2.07059 2.68225 2.07280 2.68005 2.07279 2.87052 2.07052 2.08672 2.09287 2.08649 1.99493 2.14679 2.12279 1.97785 2.17572 2.12877 1.93571 1.97964 1.76598 1.95519 1.89892 1.91804 1.96874 1.87438 1.87719 1.94533 1.92273 1.87136 2.08553 2.11882 2.07883 2.21943 2.21267 1.85090 2.11934 2.10404 2.05975 2.25303 2.19634 1.83375 2.10068 2.09119 2.09072 2.10253 2.09219 2.08838 2.10903 2.08577 2.08838 2.11210 2.08470 2.08611 2.10003 2.08761 2.09552 2.09912 2.08814 2.09592 2.11673 2.08445 2.08200 2.11231 2.08656 2.08426 2.05640 2.11319 2.11354 2.08503 2.09912 2.09900 1.94660 1.93772 1.94681 1.87118 1.88581 1.87218 -2.01628 2.04886 -0.00411 0.92157 -1.29648 2.93374 3.10573 -0.02451 0.16477 -2.96547 3.07113 -0.05074 -0.02705 3.13427 -3.08269 0.04803 0.01680 -3.13566 -1.01123 3.12172 1.11250 1.22018 -0.93006 -2.93927 -2.93892 1.19402 -0.81519 -3.01626 0.12742 1.05912 -2.08038 -1.05396 2.08972 -3.08997 0.03199 -1.05064 2.07132 1.09592 -2.06530 -1.48324 1.64652 0.62703 -2.52639 2.70217 -0.45126 -3.12707 0.05158 0.01248 -3.09205 3.12275 -0.03246 -0.01676 3.11122 3.12696 -0.01628 -0.00309 3.13685 -3.12489 0.04156 0.00527 -3.11146 0.00169 -3.13224 3.10624 -0.02769 0.00690 -3.13834 -3.12111 0.01683 -0.00488 3.13369 3.13837 -0.00625 0.00046 -3.13100 3.11717 -0.01428 -0.01167 3.13917 3.12223 -0.01011 0.00741 3.13975 -3.13052 0.00182 0.01044 -3.11987 -3.12814 0.02474 -0.00823 3.12207 3.12324 -0.02964 -0.54055 1.54510 -2.65103 2.61270 -1.58483 0.50222 0.00026 0.00025 -0.00003 0.00002 0.00002 -0.00005 -0.00006 0.00000 -0.00005 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00006 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00006 0.00006 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00004 -0.00004 0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00004 0.00001 0.00003 0.00000 0.00004 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00016 0.00013 0.00007 0.00011 0.00005 -0.00001 -0.00015 -0.00001 0.00026 -0.00010 -0.00019 -0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00015 -0.00017 -0.00026 -0.00004 -0.00010 0.00015 -0.00003 0.00005 0.00005 -0.00011 -0.00027 0.00031 -0.00002 -0.00012 -0.00006 0.00014 -0.00006 0.00012 0.00002 -0.00008 0.00005 -0.00008 0.00003 0.00006 0.00007 -0.00006 -0.00001 -0.00012 0.00002 0.00009 -0.00004 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0.00007 0.00003 0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00088 0.00088 0.00085 0.00089 0.00089 0.00086 0.00009 0.00011 -0.00017 -0.00007 0.00000 -0.00012 -0.00002 0.00002 -0.00036 0.00017 0.00027 0.00005 -0.00002 0.00003 -0.00001 -0.00005 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00008 0.00025 0.00007 -0.00002 -0.00008 0.00010 0.00008 -0.00021 -0.00009 -0.00007 0.00018 0.00013 0.00021 0.00008 -0.00001 -0.00012 -0.00028 0.00013 0.00013 -0.00011 -0.00002 -0.00008 0.00009 -0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00007 0.00003 0.00000 -0.00007 0.00006 0.00002 0.00018 -0.00020 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00007 0.00005 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00007 0.00001 -0.00009 0.00000 0.00010 0.00006 -0.00149 -0.00128 -0.00129 0.00068 0.00089 0.00088 0.00059 0.00106 -0.00157 -0.00110 -0.00037 -0.00046 -0.00024 -0.00034 0.00013 -0.00032 0.00000 -0.00045 0.00066 0.00062 0.00044 0.00038 0.00034 0.00016 0.00063 0.00059 0.00041 -0.00043 0.00034 -0.00030 0.00047 -0.00059 0.00019 0.00091 0.00100 0.00102 0.00111 0.00115 0.00123 -0.00049 -0.00028 -0.00033 -0.00012 -0.00042 -0.00022 0.00054 0.00059 -0.00021 -0.00016 -0.00054 -0.00080 0.00023 -0.00003 0.00031 0.00014 0.00010 -0.00006 -0.00030 -0.00026 -0.00010 -0.00006 0.00007 0.00012 0.00002 0.00007 -0.00011 0.00009 0.00015 0.00035 -0.00006 -0.00010 0.00011 0.00006 0.00005 0.00012 0.00000 0.00008 0.00005 -0.00003 0.00000 -0.00008 -0.00003 0.00005 -0.00023 -0.00015 0.00000 -0.00006 0.00005 -0.00002 0.00000 0.00007 -0.00007 -0.00001 -0.00184 -0.00188 -0.00185 -0.00190 -0.00194 -0.00192 0.00025 0.00024 -0.00010 0.00004 0.00006 -0.00013 -0.00017 0.00001 -0.00010 0.00007 0.00007 0.00000 -0.00004 0.00003 -0.00004 -0.00006 0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00010 0.00000 -0.00008 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00009 -0.00019 -0.00006 -0.00018 0.00025 0.00005 -0.00016 -0.00004 -0.00018 -0.00008 0.00045 0.00019 -0.00004 -0.00007 0.00002 -0.00034 0.00025 0.00015 -0.00018 0.00003 -0.00015 0.00012 0.00005 0.00006 -0.00007 0.00001 -0.00008 -0.00005 0.00011 -0.00003 -0.00011 0.00013 -0.00001 0.00009 -0.00008 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00006 0.00003 0.00001 -0.00006 0.00005 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00010 -0.00004 -0.00011 0.00004 0.00015 0.00007 -0.00091 -0.00057 -0.00101 -0.00180 -0.00147 -0.00190 -0.00090 0.00085 -0.00006 0.00169 0.00072 -0.00032 0.00065 -0.00039 0.00139 -0.00029 0.00145 -0.00023 0.00131 0.00119 0.00095 0.00099 0.00087 0.00063 0.00138 0.00126 0.00102 -0.00025 0.00058 -0.00003 0.00080 -0.00011 0.00072 -0.00028 0.00075 -0.00028 0.00075 -0.00027 0.00076 -0.00001 0.00023 0.00009 0.00034 0.00020 0.00044 0.00071 0.00080 -0.00010 -0.00001 -0.00072 -0.00109 0.00011 -0.00027 0.00037 0.00016 0.00013 -0.00007 -0.00036 -0.00023 -0.00012 0.00000 0.00006 0.00013 -0.00003 0.00003 -0.00008 0.00012 0.00029 0.00049 -0.00009 -0.00014 0.00012 0.00007 0.00007 0.00013 -0.00006 0.00001 -0.00003 -0.00012 -0.00010 -0.00019 0.00004 0.00013 -0.00016 -0.00007 0.00003 -0.00003 0.00008 0.00002 -0.00002 0.00004 -0.00008 -0.00003 -0.00096 -0.00100 -0.00100 -0.00102 -0.00105 -0.00106 2.36795 2.36733 2.78451 2.62167 1.92644 2.63543 2.71083 1.92818 2.98161 2.91356 2.95876 2.87344 2.08579 2.09030 2.68270 2.67324 2.68167 2.68233 2.66672 2.06970 2.67166 2.06850 2.66643 2.07121 2.67028 2.07416 2.67387 2.07053 2.66920 2.07059 2.68224 2.07282 2.68002 2.07280 2.87050 2.07050 2.08672 2.09285 2.08648 1.99486 2.14688 2.12260 1.97779 2.17554 2.12902 1.93575 1.97948 1.76594 1.95501 1.89883 1.91849 1.96894 1.87434 1.87712 1.94536 1.92238 1.87161 2.08568 2.11864 2.07886 2.21928 2.21278 1.85095 2.11940 2.10396 2.05976 2.25295 2.19629 1.83387 2.10065 2.09109 2.09085 2.10252 2.09228 2.08830 2.10900 2.08580 2.08839 2.11211 2.08472 2.08610 2.10006 2.08755 2.09555 2.09913 2.08808 2.09597 2.11675 2.08442 2.08201 2.11232 2.08655 2.08427 2.05638 2.11319 2.11355 2.08500 2.09914 2.09901 1.94650 1.93769 1.94670 1.87123 1.88596 1.87225 -2.01718 2.04829 -0.00511 0.91977 -1.29794 2.93184 3.10483 -0.02366 0.16472 -2.96377 3.07185 -0.05106 -0.02640 3.13388 -3.08131 0.04774 0.01825 -3.13589 -1.00991 3.12290 1.11346 1.22117 -0.92919 -2.93864 -2.93753 1.19528 -0.81417 -3.01651 0.12800 1.05909 -2.07958 -1.05407 2.09044 -3.09025 0.03275 -1.05092 2.07207 1.09565 -2.06454 -1.48325 1.64676 0.62712 -2.52606 2.70236 -0.45082 -3.12636 0.05238 0.01239 -3.09207 3.12203 -0.03355 -0.01665 3.11095 3.12733 -0.01612 -0.00296 3.13677 -3.12524 0.04133 0.00515 -3.11146 0.00175 -3.13212 3.10621 -0.02766 0.00682 -3.13822 -3.12082 0.01732 -0.00497 3.13356 3.13849 -0.00617 0.00052 -3.13087 3.11712 -0.01427 -0.01170 3.13905 3.12213 -0.01030 0.00745 3.13988 -3.13068 0.00175 0.01047 -3.11990 -3.12806 0.02476 -0.00825 3.12211 3.12315 -0.02967 -0.54151 1.54411 -2.65203 2.61168 -1.58589 0.50116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000031 0.003894 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.048349e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 8 10 5 10 24 8 10 25 6 7 8 9 22 23 11 12 13 14 15 26 16 27 17 28 18 29 20 30 20 31 19 32 19 33 21 34 35 36 37 1.2529 1.2526 1.4735 1.3873 1.0194 1.3947 1.4346 1.0203 1.5778 1.5418 1.5657 1.5206 1.1038 1.1061 1.4196 1.4146 1.4191 1.4195 1.4112 1.0952 1.4138 1.0946 1.4111 1.096 1.4131 1.0976 1.415 1.0957 1.4125 1.0957 1.4194 1.0969 1.4182 1.0969 1.519 1.0957 1.1042 1.1075 1.1041 -DE/DX = 0.0003|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 10 8 8 10 3 3 3 6 6 7 5 5 5 9 9 22 5 5 11 1 1 4 6 6 13 2 2 3 7 7 15 7 7 16 9 9 17 9 9 18 11 11 20 12 12 20 13 13 19 14 14 19 17 17 18 15 15 16 19 19 19 35 35 36 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 10 24 24 10 25 25 6 7 8 7 8 8 9 22 23 22 23 23 11 12 12 4 5 5 13 14 14 3 4 4 15 26 26 16 27 27 17 28 28 18 29 29 20 30 30 20 31 31 19 32 32 19 33 33 18 21 21 16 34 34 35 36 37 36 37 37 114.3011 123.0018 121.6271 113.3225 124.6598 121.9696 110.9079 113.4249 101.1832 112.024 108.7998 109.8955 112.8008 107.3942 107.5553 111.4593 110.1641 107.2209 119.4919 121.3996 119.1084 127.1642 126.7764 106.0487 121.4293 120.5524 118.015 129.0892 125.8412 105.0662 120.3603 119.8166 119.7892 120.4663 119.8737 119.6555 120.8383 119.506 119.6556 121.0147 119.4446 119.5255 120.3227 119.6112 120.0647 120.2708 119.6415 120.0874 121.2796 119.4301 119.2901 121.0266 119.5513 119.4196 117.8229 121.0771 121.0967 119.4633 120.2707 120.2638 111.5321 111.0232 111.5442 107.2109 108.0488 107.2679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 10 10 10 24 24 24 5 5 24 24 10 10 25 25 8 8 25 25 3 3 3 7 7 7 8 8 8 3 3 6 6 8 8 3 3 6 6 7 7 5 5 22 22 23 23 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 7 7 26 26 7 7 27 27 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 17 17 17 18 18 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 5 5 5 5 5 5 10 10 10 10 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 6 7 8 6 7 8 2 4 2 4 1 5 1 5 2 3 2 3 9 22 23 9 22 23 9 22 23 11 12 11 12 11 12 1 4 1 4 1 4 13 14 13 14 13 14 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 20 30 20 30 20 31 20 31 19 32 19 32 19 33 19 33 16 34 16 34 15 34 15 34 18 21 18 21 17 21 17 21 35 36 37 35 36 -115.5241 117.3912 -0.2353 52.8021 -74.2827 168.0909 177.9453 -1.4043 9.4409 -169.9087 175.9626 -2.9071 -1.5499 179.5804 -176.6253 2.7519 0.9628 -179.66 -57.939 178.8612 63.7418 69.9113 -53.2885 -168.4079 -168.3876 68.4126 -46.7068 -172.8189 7.3008 60.6831 -119.1971 -60.3873 119.7324 -177.0423 1.8331 -60.1974 118.6781 62.7913 -118.3332 -84.9835 94.3388 35.9262 -144.7515 154.8227 -25.855 -179.1678 2.9553 0.7153 -177.1616 178.9203 -1.8596 -0.9604 178.2597 179.1616 -0.933 -0.1773 179.7281 -179.0428 2.3814 0.3022 -178.2737 0.097 -179.4643 177.9745 -1.5868 0.3951 -179.8137 -178.8267 0.9645 -0.2794 179.5474 179.8154 -0.3578 0.0261 -179.3931 178.6008 -0.8183 -0.6689 179.8612 178.8904 -0.5795 0.4244 179.8944 -179.3658 0.1042 0.598 -178.7554 -179.229 1.4176 -0.4717 178.8815 178.9483 -1.6985 -30.9714 88.5278 -151.8928 149.6965 -90.8043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 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3.706917 2.801084 5.404768 4.405094 4.423922 3.700447 4.442111 5.424796 5.707152 3.863275 3.143617 0.000000 2.736599 2.712477 3.212040 1.020342 3.360264 4.376427 4.359743 2.145884 5.601939 2.156205 5.072498 5.071373 6.683621 5.999147 6.251990 6.255648 7.878655 7.309594 8.176973 6.776468 9.600345 4.842863 4.087256 4.142250 0.000000 2.566784 6.168679 4.188039 4.267708 2.751873 3.010063 2.182005 2.919684 4.005880 4.924152 1.095239 3.436847 4.054254 5.354151 2.174099 3.916974 5.400443 6.434891 6.479020 3.441360 7.893527 2.327453 3.784997 4.833404 4.964090 0.000000 4.865082 4.120375 2.484479 4.088492 2.787589 3.937778 2.177592 3.895634 3.939801 3.425866 3.437688 1.094594 4.080577 4.535319 3.915578 2.174479 4.769235 5.163450 5.283506 3.439230 6.398580 4.527404 4.712231 2.425540 4.974906 4.344676 0.000000 5.089007 6.708443 4.332485 5.789058 3.433216 2.773196 3.023742 4.738788 2.178786 5.641539 3.045772 3.566827 1.096036 3.429968 3.593682 4.041926 2.173213 3.910404 3.453615 4.055375 4.731169 2.584119 3.780777 4.256139 6.760809 3.326537 4.134066 0.000000 5.425741 4.474612 3.201638 4.689866 3.570057 2.755135 4.719646 4.544784 2.179746 3.972544 5.680039 5.238273 3.430792 1.097586 6.865257 6.505014 3.906735 2.174906 3.452392 7.226268 4.732034 3.711483 2.451576 2.777538 5.506545 5.736432 4.925952 4.341743 0.000000 4.816591 7.949769 5.949671 6.290231 4.730604 5.158925 3.445436 5.106656 5.691543 6.785879 2.172541 3.916763 5.162623 7.071757 1.095677 3.436847 6.188217 7.851300 7.488305 2.180834 8.669406 4.537235 6.106810 6.421336 6.958935 2.496835 5.011083 4.165003 7.686880 0.000000 6.347751 6.490395 4.902901 6.170625 4.752604 5.751222 3.443956 5.721906 5.646691 5.791563 3.917934 2.175249 5.184967 6.475170 3.437470 1.095711 5.647290 6.849245 6.482967 2.178868 7.335457 5.973779 6.722335 4.874557 6.967107 5.012581 2.497345 4.836265 7.103664 4.346241 0.000000 7.455239 8.041560 5.834447 7.733068 5.430724 4.734589 5.073779 6.913522 3.448772 7.213139 5.352904 5.057718 2.171469 3.906249 5.591334 5.305421 1.096878 3.426604 2.177419 5.565558 2.761803 4.846080 5.558772 5.334035 8.745790 5.791649 5.282028 2.492341 5.003493 6.156601 5.681362 0.000000 7.689607 6.290940 5.044644 6.944681 5.514989 4.727465 6.228871 6.780308 3.453048 5.991760 7.182568 6.337086 3.911195 2.174597 8.086650 7.345111 3.427630 1.096874 2.177781 8.160867 2.763411 5.535298 4.762180 4.239153 7.813354 7.441839 5.908802 5.007190 2.495013 8.920693 7.689420 4.338193 0.000000 6.342969 8.091210 6.230229 7.050697 5.480268 6.227208 3.938766 6.194147 6.359625 7.134614 3.444660 3.444675 5.653107 7.536626 2.183037 2.180723 6.302192 8.033307 7.495902 1.095669 8.424604 5.988438 7.274676 6.449186 7.785650 4.346201 4.344345 4.854670 8.250205 2.516213 2.513989 6.106714 9.034029 0.000000 9.422741 9.132103 7.268726 9.327883 7.236996 6.411331 7.199429 8.736477 4.912511 8.556275 7.709027 7.073428 4.119503 4.611343 8.059938 7.450760 2.729668 3.426719 2.181288 7.934515 1.104246 6.747341 6.954949 6.525876 10.322077 8.112118 6.989808 4.817416 5.555553 8.674528 7.636564 2.527279 3.749837 8.457970 0.000000 9.303698 8.198838 6.598525 8.791253 6.898982 6.380692 6.898112 8.429587 4.891841 7.809543 7.687343 6.515695 4.350035 4.361645 8.075392 6.966590 3.082069 3.097574 2.177380 7.739396 1.107498 6.955911 6.907309 5.713184 9.770228 8.245257 6.179720 5.174397 5.198551 8.860934 6.980903 3.185325 3.216347 8.302962 1.780345 0.000000 9.497443 8.533158 7.009332 9.060260 7.256156 6.409396 7.553970 8.687800 4.914038 8.146882 8.293136 7.470242 4.618562 4.114577 8.881547 8.116015 3.434444 2.720766 2.181346 8.798005 1.104125 6.965627 6.709731 6.172212 10.000966 8.646764 7.174611 5.565839 4.808497 9.607839 8.308839 3.760268 2.512138 9.462447 1.787163 1.780901 0.000000 0.3904608 0.2472328 0.1863597 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11282 LenP2D= 36576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.776008328728 -915.646813169816 0.129195158913 -916.063910035681 -0.417096865865 -916.135816678063 -0.071906642382 -916.195881274188 -0.060064596125 -916.205326198747 -0.009444924559 -916.206040980290 -0.000714781542 -916.206116156405 -0.000075176115 -916.206122350225 -0.000006193820 -916.206084948580 0.000037401646 -916.206085456401 -0.000000507821 -916.206085531279 -0.000000074878 -916.206085879080 -0.000000347801 -916.206085900225 -0.000000021145 -916.206085901960 -0.000000001735 -916.206085902246 -0.000000000286 -916.206085902242 0.000000000004 -916.206085902242 0.000000000000 -916.206085902 18 9.125576143193e+02 -5.370592380697e+03 1.923546530002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25526583e+00 -7.63552760e-01 -7.62111187e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032105255 -0.027733978 -0.062810996 0.007676394 0.050006776 0.048210293 0.015723758 -0.001993784 -0.019368075 -0.020647149 -0.013284452 0.003273856 0.010959335 0.011851074 0.011586474 -0.000880371 0.003164612 -0.020318506 0.001924667 0.004274620 -0.002121110 -0.024792871 0.036607215 0.063828495 0.007957632 0.001883561 -0.005864607 -0.010100540 -0.048199109 -0.042374926 0.002477946 0.001757984 -0.010301307 -0.002690530 0.004059466 0.006450461 0.002878725 -0.007538961 -0.001471392 0.002537603 0.005769430 0.001167077 0.003249364 -0.006755039 -0.006319002 -0.003598632 -0.002339152 0.008984849 -0.001214435 -0.003962892 0.000063842 -0.003219747 0.003768184 0.002081401 -0.006567329 -0.000309379 0.001070280 0.000596955 -0.011290269 0.001666171 -0.011819147 -0.001193528 0.004249767 0.001863187 0.000704583 0.005265105 0.000946228 -0.001032219 0.004203117 -0.002577395 0.003770295 0.004401344 0.002332392 0.002091182 -0.000592679 -0.000020776 0.000613654 -0.000070797 0.000022002 0.003124538 0.001525164 0.001588531 -0.001976927 -0.002004275 0.002939117 0.004337847 -0.001532095 0.001663502 -0.002646025 -0.002887888 -0.001655982 -0.001514044 0.003800529 -0.003038395 -0.004287367 0.000284024 -0.003684543 0.003690776 0.001406849 0.000088879 -0.004705523 0.001120019 -0.000804701 -0.003940947 -0.001294713 -0.000983036 -0.000802840 0.004861282 -0.001235894 0.004030637 -0.000168030 0.063828495 0.014784455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.219960581270 -916.219990083779 -0.000029502509 -916.219989943224 0.000000140555 -916.219990275534 -0.000000332310 -916.219990315281 -0.000000039747 -916.219990321722 -0.000000006441 -916.219990322286 -0.000000000564 -916.219990322319 -0.000000000033 -916.219990322351 -0.000000000032 -916.219990322 9 9.116656618233e+02 -5.333470489785e+03 1.905477958564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768007 -18.754673 -14.058143 -14.041670 -10.048729 -10.031371 -9.986714 -9.930080 -9.923471 -9.923374 -9.923331 -9.914924 -9.914577 -9.914462 -9.914197 -9.913526 -9.911876 -9.911016 -9.910596 -9.909697 -9.898496 -0.995430 -0.970313 -0.907565 -0.841840 -0.789808 -0.785371 -0.739417 -0.709162 -0.683157 -0.680676 -0.672701 -0.642967 -0.606282 -0.600477 -0.575470 -0.556824 -0.553971 -0.537677 -0.524115 -0.487774 -0.473290 -0.468063 -0.445642 -0.435759 -0.431776 -0.422530 -0.409809 -0.406461 -0.398602 -0.387907 -0.380780 -0.379070 -0.378386 -0.376502 -0.372667 -0.365733 -0.356169 -0.350765 -0.336702 -0.329199 -0.318607 -0.312981 -0.308834 -0.306718 -0.300333 -0.257134 -0.249612 -0.239215 -0.236554 -0.233082 -0.230320 -0.222563 -0.217727 -0.071118 -0.050646 -0.045751 -0.042074 -0.040252 0.001053 0.046310 0.062729 0.074395 0.082582 0.084962 0.090208 0.097235 0.101454 0.110032 0.120408 0.124528 0.125261 0.130237 0.136289 0.137489 0.140845 0.147045 0.153398 0.158630 0.164281 0.167916 0.175053 0.180000 0.185277 0.193741 0.197581 0.210313 0.215629 0.220381 0.229855 0.239869 0.243039 0.247806 0.257819 0.260712 0.268179 0.274621 0.281008 0.285476 0.289585 0.298389 0.315610 0.321630 0.323534 0.328831 0.332185 0.336899 0.344614 0.351479 0.352591 0.354220 0.355573 0.368754 0.372221 0.373523 0.380025 0.388900 0.395907 0.399473 0.401116 0.404077 0.413407 0.420416 0.422405 0.428041 0.439947 0.445884 0.451832 0.461216 0.467716 0.474984 0.479175 0.486889 0.501867 0.515166 0.525200 0.526506 0.551972 0.559030 0.567689 0.587370 0.595610 0.597550 0.614241 0.622300 0.632740 0.640892 0.650434 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|36 H 1S|2S|37 H 1S|2S 1.13253 0.85914 0.97616 0.85838 1.19380 1.14107 1.04018 0.37101 0.38071 0.26458 1.13253 0.85918 0.97722 0.84107 1.24687 1.05769 1.07568 0.42362 0.30572 0.30727 1.15909 0.83116 0.81316 0.75760 1.01054 1.06101 1.05879 0.22590 0.26622 0.25522 1.15917 0.83108 0.83124 0.71554 1.02449 1.06743 1.02964 0.25161 0.28195 0.20556 1.17439 0.81378 0.72839 0.61979 0.88141 0.86802 0.80618 0.04447 0.00663 -0.00815 1.17427 0.81405 0.72136 0.72438 0.85204 0.94340 0.87654 0.07323 0.29025 0.14917 1.17439 0.81384 0.75226 0.42610 0.79187 0.87252 0.92032 0.20277 -0.18915 -0.22014 1.17455 0.81398 0.78968 0.24576 0.86951 0.78620 0.82173 0.13722 0.11490 0.06919 1.17438 0.81396 0.75096 0.40529 0.87650 0.91488 0.79580 -0.10187 -0.27826 0.14613 1.17448 0.81440 0.79166 0.13114 0.83184 0.83380 0.83110 0.20918 0.11381 0.11858 1.17437 0.81402 0.75096 0.56328 0.76767 0.91710 0.93454 0.22246 0.01189 0.21633 1.17438 0.81402 0.75098 0.56372 0.76604 0.93007 0.91864 0.24259 0.09101 0.14608 1.17439 0.81398 0.75319 0.55944 0.90171 0.92343 0.78557 0.08852 0.14555 0.23324 1.17439 0.81400 0.74976 0.56430 0.89986 0.92467 0.78755 0.12120 0.18682 0.22902 1.17441 0.81411 0.75439 0.53608 0.76108 0.92540 0.91842 0.24165 0.06928 0.05497 1.17442 0.81413 0.75541 0.52775 0.76110 0.91285 0.92985 0.23621 -0.01016 0.12570 1.17440 0.81403 0.75119 0.55553 0.89881 0.92398 0.78799 0.11981 0.15154 0.21277 1.17440 0.81405 0.75108 0.55163 0.89786 0.92170 0.79095 0.13746 0.11780 0.23630 1.17444 0.81406 0.75839 0.39787 0.87928 0.91125 0.77620 -0.08527 -0.21420 0.15252 1.17442 0.81416 0.75562 0.53904 0.75979 0.93802 0.90374 0.22928 0.13421 -0.00960 1.17419 0.81433 0.72361 0.72971 0.87725 0.93460 0.91953 0.15842 0.25055 0.22199 0.51094 0.24021 0.51216 0.26164 0.48463 0.16814 0.48199 0.16844 0.51255 0.22228 0.51524 0.24168 0.51522 0.23538 0.51572 0.23847 0.51568 0.25510 0.51573 0.25598 0.51599 0.25236 0.51598 0.25110 0.51558 0.25328 0.50978 0.26348 0.50668 0.25679 0.50997 0.26368 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.217561 -0.226864 -0.438692 -0.397710 0.065090 -0.618689 0.455227 0.177279 0.502215 0.149993 -0.372614 -0.397526 -0.379029 -0.451571 -0.249802 -0.227241 -0.390055 -0.393208 0.435485 -0.238682 -0.804177 0.248851 0.226197 0.347229 0.349568 0.265171 0.243084 0.249402 0.245811 0.229225 0.228284 0.231643 0.232917 0.231135 0.226739 0.236527 0.226352 0.00000 -1.28938387e+00 -8.33466703e-01 8.99552252e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2773 -2.1185 0.0229 3.9024 -119.3137 -118.4593 -129.2777 -2.9259 -3.9901 -7.3494 3.0366 3.8909 -6.9275 -2.9259 -3.9901 -7.3494 -33.2556 -60.6221 0.7471 -1.4449 19.1126 25.1263 -15.2745 -35.8771 -35.3277 -20.7786 -4357.7740 -2577.8472 -952.4100 196.8078 5.8991 -60.6914 -155.5447 21.5070 -76.7462 -1164.5260 -1063.7809 -642.4362 -5.6866 -83.1338 -43.1319 0 -916.2199903 6.052E-9 6.457E-5 2.2576017,2.8928055,-5.1504072,-2.175366,-2.9665426,-5.4640683 C01 [X(C17H16N2O2)] -1.2893839 -0.8334667 0.0089955 @ 0.000162224 -0.000098840 -0.000183984 -0.000015657 0.000230214 0.000120545 -0.000036256 -0.000041740 -0.000040312 -0.000052411 0.000047750 0.000022004 -0.000006027 0.000039550 -0.000004714 0.000058719 -0.000074066 -0.000000390 0.000025883 -0.000067797 0.000005906 -0.000186367 0.000229658 0.000166028 -0.000029891 0.000041647 0.000003303 0.000118635 -0.000351222 -0.000112277 -0.000010589 -0.000039706 0.000003163 -0.000043445 0.000028464 -0.000040981 -0.000049000 -0.000021639 0.000030246 -0.000012205 -0.000030478 0.000002281 -0.000024067 0.000010297 0.000044916 0.000015985 0.000002376 -0.000007693 0.000055302 0.000020996 -0.000007180 0.000022712 -0.000015289 -0.000037967 0.000002217 0.000017082 0.000001687 0.000011962 0.000004273 -0.000009344 -0.000036830 0.000002274 0.000012867 -0.000004197 -0.000012271 0.000020942 -0.000020334 0.000024143 0.000023723 -0.000018063 0.000042888 0.000004564 0.000010733 -0.000019237 -0.000032976 0.000005097 0.000017329 0.000010907 0.000025876 -0.000010199 0.000021299 -0.000003781 0.000000200 0.000000998 0.000000862 0.000003739 0.000000389 0.000006560 0.000005122 0.000000889 -0.000011089 0.000010911 0.000001496 -0.000001366 -0.000006349 -0.000002036 -0.000001045 0.000004176 -0.000006028 -0.000005798 0.000008211 0.000003550 0.000012485 0.000002742 -0.000011863 0.000007844 -0.000012708 -0.000010887 0.000025322 0.000007499 0.000006929 264.1940999999998 AuxInfo=1/0/N:21,20,15,16,11,12,17,18,13,14,6,19,9,7,8,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s7;s9;s9;s11;s12;s13;s14;s17s18;s15s16;s19;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000242474 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,15,16,11,12,17,18,13,14,6,19,9,7,8,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s7;s9;s9;s11;s12;s13;s14;s17s18;s15s16;s19;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21489.inp" -scrdir="/scratch/" chk=000242474-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242474 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000308 0.000068 0.108016 0.028475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.436355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.1069295431 242 568 242 74 74 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,20,15,16,11,12,17,18,13,14,6,19,9,7,8,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s7;s9;s9;s11;s12;s13;s14;s17s18;s15s16;s19;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713271 0.000000 3.572490 2.384335 0.000000 2.371971 2.394059 2.239944 0.000000 2.523900 3.620298 1.473549 2.367234 0.000000 3.118446 4.602350 2.514044 3.463990 1.577850 0.000000 3.137936 4.650118 2.520850 3.445678 1.541753 2.586713 0.000000 1.252936 3.559117 2.348953 1.394681 1.565670 2.556005 2.543862 0.000000 4.601342 5.166491 3.010533 4.633480 2.580938 1.520560 3.188702 3.920399 0.000000 3.571075 1.252609 1.387306 1.434598 2.403855 3.489497 3.508211 2.363783 4.238623 0.000000 3.122161 5.893258 3.828741 4.285542 2.558790 3.149370 1.419639 3.096533 3.877829 4.695328 0.000000 4.394648 4.777942 2.872852 4.179874 2.578930 3.682431 1.414646 3.646064 3.845229 3.869251 2.443464 0.000000 5.367393 6.279312 3.985061 5.688087 3.394439 2.564407 3.361436 4.820886 1.419068 5.324034 3.769637 3.793768 0.000000 5.547921 5.033715 3.323267 5.083717 3.467250 2.553677 4.313307 4.711512 1.419455 4.390993 5.201599 4.748986 2.433281 0.000000 4.369745 6.991712 4.974228 5.511322 3.861934 4.458638 2.456004 4.412843 4.934706 5.858629 1.411182 2.821176 4.481102 6.261497 0.000000 5.356345 6.085718 4.285314 5.433799 3.877650 4.850449 2.455239 4.817726 4.908470 5.224155 2.822248 1.413799 4.499135 5.890563 2.442002 0.000000 6.753358 7.108268 4.950249 6.871352 4.640540 3.861460 4.548195 6.129867 2.461257 6.305253 5.017667 4.653332 1.411066 2.809436 5.519546 5.187514 0.000000 6.899989 6.038749 4.437222 6.382605 4.696189 3.857710 5.291335 6.046585 2.465505 5.542529 6.166724 5.459857 2.814419 1.413092 7.041625 6.430485 2.430044 0.000000 7.444420 7.023200 5.162219 7.195058 5.203219 4.395901 5.411376 6.677806 2.875482 6.421366 6.112915 5.436237 2.466897 2.464577 6.743581 6.134482 1.419385 1.418224 0.000000 5.353591 7.081943 5.164413 6.005584 4.384627 5.171036 2.843097 5.135806 5.377082 6.086820 2.451491 2.450967 4.806555 6.562586 1.414972 1.412486 5.596290 7.160002 6.752818 0.000000 8.952200 8.233760 6.519155 8.622191 6.667447 5.914648 6.778024 8.162884 4.394356 7.750411 7.466642 6.622258 3.860691 3.859955 7.949144 7.159032 2.558892 2.558138 1.519011 7.804497 0.000000 2.938647 5.519377 3.438930 4.013481 2.179265 1.103771 2.744517 2.824354 2.181383 4.338059 2.764328 4.017728 2.757827 3.406064 4.032299 4.975916 4.138262 4.598507 4.917614 4.986769 6.414192 0.000000 3.180823 4.391540 2.768242 3.305208 2.183110 1.106121 3.508036 2.646223 2.166832 3.394171 4.084750 4.596346 3.434994 2.677721 5.449900 5.844234 4.604153 4.074943 4.887874 6.205628 6.382094 1.778968 0.000000 4.526159 2.717884 1.019397 3.210302 2.201553 2.845616 3.009242 3.331660 2.800108 2.108788 4.370449 3.045127 3.706917 2.801084 5.404768 4.405093 4.423922 3.700447 4.442112 5.424796 5.707152 3.863275 3.143618 0.000000 2.736598 2.712477 3.212041 1.020342 3.360264 4.376427 4.359743 2.145885 5.601939 2.156205 5.072498 5.071373 6.683621 5.999147 6.251990 6.255648 7.878656 7.309594 8.176974 6.776468 9.600345 4.842863 4.087257 4.142250 0.000000 2.566784 6.168680 4.188039 4.267708 2.751873 3.010063 2.182005 2.919684 4.005879 4.924152 1.095240 3.436848 4.054254 5.354151 2.174099 3.916974 5.400443 6.434891 6.479020 3.441361 7.893527 2.327452 3.784996 4.833404 4.964090 0.000000 4.865081 4.120375 2.484479 4.088492 2.787589 3.937777 2.177592 3.895634 3.939801 3.425866 3.437688 1.094594 4.080577 4.535318 3.915578 2.174479 4.769235 5.163449 5.283505 3.439230 6.398579 4.527403 4.712231 2.425539 4.974906 4.344676 0.000000 5.089007 6.708444 4.332486 5.789058 3.433216 2.773197 3.023742 4.738787 2.178787 5.641539 3.045771 3.566827 1.096036 3.429968 3.593682 4.041925 2.173213 3.910404 3.453615 4.055375 4.731168 2.584119 3.780777 4.256140 6.760809 3.326537 4.134065 0.000000 5.425740 4.474612 3.201638 4.689866 3.570057 2.755135 4.719646 4.544784 2.179746 3.972543 5.680038 5.238272 3.430792 1.097586 6.865256 6.505013 3.906735 2.174906 3.452392 7.226267 4.732034 3.711482 2.451576 2.777538 5.506545 5.736431 4.925951 4.341742 0.000000 4.816591 7.949769 5.949671 6.290231 4.730604 5.158924 3.445435 5.106655 5.691542 6.785879 2.172541 3.916763 5.162623 7.071756 1.095678 3.436847 6.188217 7.851300 7.488305 2.180834 8.669406 4.537235 6.106809 6.421336 6.958935 2.496835 5.011083 4.165003 7.686879 0.000000 6.347750 6.490395 4.902901 6.170624 4.752603 5.751222 3.443956 5.721906 5.646691 5.791563 3.917933 2.175249 5.184967 6.475170 3.437469 1.095711 5.647290 6.849245 6.482967 2.178867 7.335457 5.973779 6.722335 4.874557 6.967106 5.012581 2.497346 4.836264 7.103663 4.346240 0.000000 7.455238 8.041559 5.834446 7.733067 5.430723 4.734589 5.073779 6.913521 3.448772 7.213139 5.352904 5.057717 2.171468 3.906249 5.591334 5.305420 1.096878 3.426604 2.177419 5.565558 2.761803 4.846080 5.558772 5.334035 8.745790 5.791648 5.282027 2.492341 5.003493 6.156600 5.681362 0.000000 7.689606 6.290940 5.044644 6.944680 5.514989 4.727465 6.228871 6.780308 3.453048 5.991759 7.182567 6.337086 3.911195 2.174597 8.086650 7.345110 3.427630 1.096874 2.177781 8.160867 2.763412 5.535297 4.762180 4.239153 7.813354 7.441839 5.908802 5.007191 2.495013 8.920693 7.689420 4.338194 0.000000 6.342969 8.091210 6.230228 7.050696 5.480267 6.227207 3.938765 6.194146 6.359625 7.134614 3.444660 3.444675 5.653106 7.536625 2.183036 2.180723 6.302192 8.033307 7.495902 1.095669 8.424603 5.988437 7.274675 6.449185 7.785649 4.346201 4.344344 4.854670 8.250204 2.516213 2.513988 6.106713 9.034029 0.000000 9.422740 9.132102 7.268726 9.327882 7.236995 6.411332 7.199429 8.736476 4.912511 8.556274 7.709026 7.073427 4.119503 4.611342 8.059938 7.450759 2.729667 3.426719 2.181287 7.934515 1.104246 6.747341 6.954949 6.525876 10.322077 8.112118 6.989807 4.817416 5.555552 8.674528 7.636564 2.527279 3.749837 8.457969 0.000000 9.303697 8.198838 6.598524 8.791252 6.898982 6.380692 6.898113 8.429587 4.891841 7.809542 7.687342 6.515695 4.350035 4.361645 8.075392 6.966590 3.082068 3.097573 2.177380 7.739396 1.107498 6.955911 6.907309 5.713184 9.770228 8.245256 6.179719 5.174397 5.198550 8.860934 6.980903 3.185325 3.216347 8.302962 1.780344 0.000000 9.497443 8.533158 7.009332 9.060260 7.256156 6.409397 7.553971 8.687800 4.914039 8.146882 8.293136 7.470243 4.618562 4.114578 8.881547 8.116015 3.434444 2.720766 2.181346 8.798006 1.104125 6.965627 6.709731 6.172213 10.000967 8.646764 7.174611 5.565840 4.808497 9.607839 8.308840 3.760269 2.512138 9.462447 1.787162 1.780900 0.000000 C17H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,20,15,16,11,12,17,18,13,14,6,19,9,7,8,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s2s3s4;s7;s7;s9;s9;s11;s12;s13;s14;s17s18;s15s16;s19;s6;s6;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3904608 0.2472328 0.1863597 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= 12561 NPrTT= 64750 LenC2= 11282 LenP2D= 36576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.794739682213 -915.553615465622 0.241124216591 -916.069776265530 -0.516160799908 -916.171909857450 -0.102133591919 -916.209597262856 -0.037687405406 -916.219330633678 -0.009733370822 -916.220011096134 -0.000680462456 -916.220070753670 -0.000059657536 -916.220081647497 -0.000010893827 -916.220025635954 0.000056011543 -916.220025381541 0.000000254413 -916.220026043609 -0.000000662068 -916.220026344962 -0.000000301353 -916.220026396378 -0.000000051416 -916.220026401936 -0.000000005558 -916.220026402128 -0.000000000192 -916.220026402215 -0.000000000087 -916.220026402214 0.000000000001 -916.220026402 18 9.116654267501e+02 -5.333470192528e+03 1.905477809832e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468225. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.16D+02 7.34D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 9.27D+01 1.58D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.40D-01 6.19D-02. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.81D-04 1.46D-03. 83 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 6.99D-08 2.48D-05. 13 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 8.38D-12 3.61D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.83D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 543 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.922 4.324 220.231 26.088 -11.562 157.181 321.099 6.985 433.044 80.705 -50.298 335.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3637.800S 2018-01-17T08:58:33.000+01:00 -18.76801 -18.75467 -14.05814 -14.04167 -10.04873 -10.03137 -9.98671 -9.93009 -9.92347 -9.92338 -9.92334 -9.91493 -9.91458 -9.91446 -9.91420 -9.91353 -9.91188 -9.91103 -9.91060 -9.90970 -9.89850 -0.99543 -0.97031 -0.90756 -0.84184 -0.78981 -0.78538 -0.73942 -0.70916 -0.68316 -0.68068 -0.67270 -0.64297 -0.60628 -0.60048 -0.57547 -0.55683 -0.55397 -0.53768 -0.52412 -0.48778 -0.47329 -0.46806 -0.44564 -0.43576 -0.43178 -0.42253 -0.40981 -0.40646 -0.39860 -0.38791 -0.38078 -0.37907 -0.37839 -0.37650 -0.37267 -0.36573 -0.35617 -0.35077 -0.33670 -0.32920 -0.31861 -0.31298 -0.30884 -0.30672 -0.30034 -0.25713 -0.24961 -0.23922 -0.23655 -0.23308 -0.23032 -0.22256 -0.21773 -0.07112 -0.05065 -0.04575 -0.04208 -0.04025 0.00106 0.04631 0.06272 0.07439 0.08258 0.08495 0.09020 0.09723 0.10145 0.11003 0.12040 0.12453 0.12526 0.13023 0.13629 0.13749 0.14084 0.14704 0.15339 0.15863 0.16428 0.16791 0.17506 0.18000 0.18528 0.19374 0.19757 0.21031 0.21563 0.22035 0.22984 0.23986 0.24302 0.24779 0.25781 0.26071 0.26817 0.27461 0.28098 0.28547 0.28957 0.29839 0.31562 0.32161 0.32352 0.32883 0.33217 0.33690 0.34461 0.35146 0.35260 0.35421 0.35556 0.36875 0.37220 0.37352 0.38002 0.38889 0.39589 0.39948 0.40114 0.40405 0.41337 0.42040 0.42237 0.42804 0.43995 0.44589 0.45182 0.46121 0.46770 0.47497 0.47918 0.48688 0.50186 0.51517 0.52519 0.52650 0.55196 0.55903 0.56769 0.58734 0.59561 0.59755 0.61424 0.62229 0.63274 0.64091 0.65044 0.66541 0.68179 0.68490 0.69033 0.71322 0.71728 0.74134 0.75353 0.76808 0.77900 0.79809 0.80865 0.81161 0.81232 0.85146 0.86666 0.87948 0.88864 0.89627 0.90873 0.92688 0.93047 0.94323 0.94921 0.95927 0.97525 0.98582 0.99830 1.02852 1.03184 1.04722 1.06432 1.07823 1.08427 1.10036 1.12533 1.15045 1.16383 1.17339 1.20396 1.21659 1.22641 1.26899 1.29575 1.33245 1.36392 1.38578 1.45950 1.49005 1.50286 1.55096 1.63581 1.71540 22.28468 22.34481 22.38513 22.46107 22.53743 22.54941 22.55347 22.57318 22.60415 22.63437 22.65251 22.67014 22.67814 22.69022 22.71750 22.77287 22.78807 31.44598 31.51744 41.52517 41.54606 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.217543 -0.226894 -0.438617 -0.397682 0.064961 -0.618471 0.455309 0.177243 0.502146 0.149949 -0.372647 -0.397580 -0.379123 -0.451610 -0.249782 -0.227251 -0.390013 -0.393203 0.435474 -0.238677 -0.804175 0.248821 0.226170 0.347243 0.349568 0.265180 0.243099 0.249438 0.245834 0.229227 0.228295 0.231638 0.232920 0.231131 0.226736 0.236529 0.226356 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 C C C C C C C C C C C C C C C C C -0.217543 -0.226894 -0.091374 -0.048114 0.064961 -0.143479 0.455309 0.177243 0.502146 0.149949 -0.107466 -0.154481 -0.129685 -0.205776 -0.020555 0.001044 -0.158375 -0.160283 0.435474 -0.007545 -0.114554 0.00000 1.25930344e+00 8.78504613e-01 1.54604529e-02 2.02922143e+02 4.32446575e+00 2.20230718e+02 2.60878558e+01 -1.15619598e+01 1.57181442e+02 -17.8234 -3.9417 -0.0008 -0.0005 -0.0004 4.1155 9.2982 26.9405 39.8121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.7717 26.8696 39.7965 50.1334 56.7697 60.6226 104.8272 131.9612 155.3668 162.7679 184.4546 239.6902 278.3806 304.1931 333.8247 339.5895 384.7472 392.8060 403.7463 409.8295 469.2354 472.4535 509.1645 513.9743 565.9207 604.0131 613.8770 616.1313 639.1621 646.4221 651.4934 688.1641 705.3400 720.8783 724.4648 742.3826 757.0891 776.9683 822.8454 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