Gaussian 09 GINC-KIMIK2125 CBGUSER 000033063 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:22,20,21,5,6,18,19,12,13,15,16,7,8,9,11,17,14,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40OO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22103.inp" -scrdir="/scratch/" chk=000033063.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033063 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 14 17 10 4 7 8 9 6 7 23 24 8 25 26 27 28 29 30 10 31 11 12 13 15 32 16 33 15 16 34 35 18 19 20 36 21 37 22 38 22 39 40 1.3608 1.3849 1.2219 1.3429 1.4608 1.4594 1.2866 1.5218 1.5245 1.0958 1.0951 1.5162 1.097 1.094 1.097 1.0947 1.0946 1.0969 1.4913 1.1043 1.4789 1.3825 1.3828 1.3948 1.0852 1.3948 1.0861 1.395 1.395 1.0869 1.0866 1.383 1.3831 1.395 1.086 1.3949 1.0858 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 14 4 4 7 3 6 6 6 7 7 23 5 5 5 8 8 25 3 3 3 5 5 27 3 3 3 6 6 29 4 4 10 2 2 9 10 10 12 11 11 15 11 11 16 1 1 15 12 12 14 13 13 14 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 7 8 8 9 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 10 31 31 9 11 11 12 13 13 15 32 32 16 33 33 15 16 16 14 34 34 14 35 35 18 19 19 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 117.7031 117.1561 118.1954 106.905 112.3492 105.4543 110.5652 110.7166 110.2873 111.8847 107.953 104.3309 109.6338 112.1975 110.2519 112.4474 107.955 105.1801 111.0512 111.2944 109.721 111.4497 108.1514 102.3881 112.8218 110.9109 111.2823 110.686 108.6741 118.076 126.4272 115.4968 116.6373 123.2607 120.1005 119.1336 119.1068 121.7595 119.1297 122.8299 118.0384 119.1221 121.9019 118.976 120.0002 120.0103 119.9895 120.0 118.3998 121.5831 119.9991 119.6907 120.3102 119.1498 119.1273 121.723 119.1407 122.27 118.573 119.1292 120.9391 119.9317 119.9983 120.0152 119.9856 120.0031 119.9983 119.9986 120.0057 119.9984 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 17 17 14 14 7 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 31 31 2 2 9 9 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 1 1 16 16 1 1 15 15 1 1 19 19 1 1 18 18 17 17 36 36 17 17 37 37 18 18 38 38 19 19 39 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 17 17 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 16 18 19 9 9 5 27 28 5 27 28 6 29 30 6 29 30 10 31 8 25 26 8 25 26 8 25 26 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 2 11 2 11 12 13 12 13 15 32 15 32 16 33 16 33 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 44.9988 -135.0671 44.9974 -134.9792 149.9958 -79.7782 164.8179 46.193 -74.3567 29.51 -89.1148 150.3354 -175.182 65.1081 -57.0769 -40.4186 -160.1284 77.6865 179.8174 -0.0809 -17.4275 100.6364 -139.4253 101.7781 -140.1579 -20.2197 -138.6267 -20.5628 99.3755 -6.5374 112.9767 -127.2608 -125.9275 -6.4134 113.3492 113.8982 -126.5877 -6.8251 34.894 155.6735 -83.3705 -82.7455 38.034 158.99 156.7271 -82.4935 38.4625 90.2834 -90.1521 -89.8073 89.7572 179.5405 -0.4541 0.0061 -179.9885 -179.9891 -0.5175 0.0054 179.477 179.9941 -0.0226 -0.0004 179.9829 -0.0077 178.5112 -179.5046 -0.9858 -0.0023 179.9877 -179.9861 0.0039 179.9391 1.4685 0.0051 -178.4655 -179.9341 0.076 0.0 -179.99 -179.9645 1.5309 0.0115 -178.4931 179.9709 -0.0047 -0.0051 -179.9807 -0.0093 -179.6717 178.5509 -1.1114 -0.0034 179.9958 179.9724 -0.0284 0.0011 -179.9094 179.6635 -0.247 0.0053 179.9159 -179.9939 -0.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11634 LenP2D= 36459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.37D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00310 0.00600 0.00770 0.01139 0.01850 0.01913 0.02048 0.02117 0.02154 0.02156 0.02157 0.02158 0.02159 0.02160 0.02178 0.02188 0.02199 0.02214 0.02232 0.02236 0.02252 0.02257 0.02283 0.02325 0.02665 0.02867 0.03080 0.03169 0.03997 0.04857 0.04909 0.05270 0.05296 0.05580 0.05932 0.06194 0.06528 0.06947 0.07093 0.08334 0.08380 0.09022 0.10002 0.11340 0.15144 0.15653 0.15940 0.15980 0.15999 0.16000 0.16001 0.16003 0.16005 0.16091 0.20387 0.21059 0.21860 0.21991 0.22015 0.22154 0.22818 0.23432 0.23884 0.24165 0.24748 0.24826 0.25041 0.25409 0.27515 0.28509 0.29235 0.30441 0.32206 0.32985 0.33536 0.33965 0.34023 0.34102 0.34175 0.34265 0.34290 0.34376 0.34425 0.34612 0.35024 0.35211 0.35250 0.35264 0.35265 0.35268 0.35288 0.35317 0.35413 0.36327 0.37117 0.42373 0.42453 0.42838 0.43081 0.46221 0.46343 0.46496 0.46666 0.47565 0.47825 0.48140 0.48444 0.49790 0.52258 0.54880 0.62054 0.73570 0.90035 RFO step: Lambda=-1.83321934D-08. 1 2 0.00065552 0.00000028 0.00000024 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.67246 2.68165 2.42770 2.53721 2.80118 2.81274 2.52114 2.93927 2.91875 2.08817 2.08317 2.92575 2.08805 2.08328 2.08391 2.09558 2.09314 2.09728 2.78888 2.08353 2.84327 2.68799 2.69207 2.66353 2.06329 2.65284 2.06885 2.67390 2.67291 2.06810 2.06737 2.67338 2.66797 2.66936 2.06825 2.66866 2.06747 2.67378 2.07056 2.67380 2.07027 2.06947 2.12087 2.09011 2.21705 1.97599 2.09605 1.80689 1.92379 1.96369 1.92117 1.95987 1.88796 1.81979 1.92170 1.96521 1.91846 1.95474 1.88380 1.79482 1.91759 1.92716 1.98541 1.94780 1.88983 1.80083 1.93193 1.92094 1.96761 1.96347 1.87904 2.17597 2.14692 1.96029 2.02350 2.08298 2.17670 2.18061 2.03693 2.06563 2.11093 2.07771 2.09452 2.11657 2.05423 2.11238 2.15586 2.01852 2.10649 2.08420 2.09829 2.10059 2.08250 2.12436 2.07633 2.13986 2.02545 2.11428 2.07605 2.10054 2.10651 2.08125 2.07718 2.12475 2.10574 2.08159 2.09581 2.10196 2.08515 2.09608 2.08702 2.09781 2.09834 0.51925 -2.69524 0.71462 -2.51706 -3.13573 0.01437 2.86457 0.74498 -1.33836 -0.28441 -2.40400 1.79584 3.02707 0.91790 -1.15719 -0.10649 -2.21567 1.99244 3.13753 0.00042 -0.63198 1.42519 -2.75488 1.42231 -2.80370 -0.70058 -2.75202 -0.69485 1.40827 0.55310 2.62586 -1.51272 -1.50301 0.56974 2.71435 2.67571 -1.53472 0.60989 0.45247 2.53718 -1.61708 -1.60694 0.47777 2.60670 2.58228 -1.61620 0.51274 -3.13946 0.00204 -0.00193 3.13957 3.14023 0.00361 -0.00126 -3.13789 3.13937 -0.00933 -0.00727 3.12722 -3.13886 -0.00059 0.00736 -3.13756 -0.00118 3.12457 -3.13560 -0.00985 0.00103 -3.13964 -3.13713 0.00538 3.07502 -0.05070 0.00984 -3.11588 -3.08069 0.06000 -0.00976 3.13093 3.06022 -0.06704 0.01321 -3.11405 -3.06248 0.07532 -0.00955 3.12825 -0.00606 -3.13678 3.12115 -0.00957 -0.00134 -3.14138 -3.13903 0.00412 -0.00454 -3.13920 3.12609 -0.00856 0.00829 -3.14024 -3.13486 -0.00021 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 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 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00001 0.00000 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0.00001 -0.00003 -0.00003 0.00006 0.00002 0.00002 -0.00005 -0.00002 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00007 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00008 0.00005 0.00003 -0.00001 0.00005 -0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00050 0.00048 -0.00027 -0.00025 0.00051 0.00011 -0.00014 -0.00011 -0.00012 0.00021 0.00024 0.00023 0.00005 0.00002 -0.00002 -0.00033 -0.00037 -0.00040 0.00002 0.00023 -0.00019 -0.00028 -0.00021 -0.00025 -0.00033 -0.00027 -0.00024 -0.00032 -0.00026 0.00000 0.00003 -0.00003 0.00007 0.00009 0.00004 0.00006 0.00009 0.00004 0.00032 0.00038 0.00033 0.00038 0.00045 0.00040 0.00035 0.00042 0.00037 0.00018 0.00034 -0.00001 0.00015 -0.00053 -0.00049 -0.00070 -0.00065 0.00001 0.00012 -0.00003 0.00008 0.00000 -0.00003 0.00004 0.00001 0.00002 0.00007 -0.00009 -0.00004 -0.00003 -0.00010 0.00000 -0.00007 -0.00003 -0.00009 -0.00001 -0.00006 0.00004 0.00011 0.00001 0.00008 0.00000 -0.00004 -0.00002 -0.00007 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00005 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00011 0.00010 -0.00003 0.00003 -0.00005 -0.00012 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00007 0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00010 -0.00002 -0.00002 0.00004 -0.00005 -0.00005 -0.00007 0.00010 -0.00005 0.00005 0.00001 -0.00009 -0.00003 0.00009 -0.00007 0.00005 0.00005 -0.00001 0.00007 0.00003 -0.00004 -0.00001 -0.00003 -0.00004 0.00008 0.00003 0.00002 -0.00006 -0.00002 0.00002 0.00005 -0.00007 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00008 0.00004 0.00004 -0.00001 0.00006 -0.00005 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00070 0.00063 -0.00011 -0.00016 0.00067 0.00017 -0.00014 -0.00012 -0.00014 0.00030 0.00032 0.00029 0.00001 -0.00003 -0.00008 -0.00047 -0.00050 -0.00055 0.00006 0.00030 -0.00026 -0.00042 -0.00031 -0.00038 -0.00053 -0.00043 -0.00035 -0.00050 -0.00040 0.00000 0.00005 -0.00003 0.00013 0.00018 0.00010 0.00012 0.00017 0.00009 0.00044 0.00052 0.00045 0.00056 0.00064 0.00058 0.00051 0.00059 0.00053 0.00020 0.00034 -0.00003 0.00012 -0.00057 -0.00046 -0.00073 -0.00061 0.00011 0.00024 -0.00001 0.00012 -0.00009 -0.00009 0.00002 0.00001 -0.00001 0.00004 -0.00014 -0.00009 -0.00001 -0.00005 0.00000 -0.00005 -0.00006 -0.00012 0.00002 -0.00003 0.00007 0.00011 -0.00001 0.00003 -0.00007 -0.00010 -0.00001 -0.00004 0.00006 0.00006 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 2.67258 2.68175 2.42767 2.53724 2.80113 2.81262 2.52111 2.93926 2.91879 2.08816 2.08318 2.92579 2.08805 2.08328 2.08392 2.09558 2.09314 2.09730 2.78895 2.08355 2.84326 2.68803 2.69205 2.66350 2.06329 2.65287 2.06886 2.67392 2.67287 2.06810 2.06737 2.67338 2.66794 2.66936 2.06825 2.66869 2.06747 2.67380 2.07056 2.67378 2.07027 2.06947 2.12077 2.09010 2.21704 1.97603 2.09600 1.80684 1.92372 1.96379 1.92112 1.95992 1.88797 1.81970 1.92167 1.96530 1.91838 1.95478 1.88385 1.79481 1.91765 1.92720 1.98537 1.94779 1.88980 1.80078 1.93201 1.92097 1.96762 1.96341 1.87902 2.17599 2.14697 1.96022 2.02347 2.08298 2.17673 2.18061 2.03693 2.06564 2.11091 2.07768 2.09457 2.11657 2.05424 2.11237 2.15578 2.01856 2.10652 2.08419 2.09834 2.10054 2.08247 2.12435 2.07636 2.13983 2.02545 2.11431 2.07603 2.10052 2.10654 2.08123 2.07722 2.12473 2.10574 2.08161 2.09579 2.10195 2.08515 2.09608 2.08702 2.09779 2.09835 0.51995 -2.69461 0.71451 -2.51722 -3.13506 0.01454 2.86443 0.74486 -1.33851 -0.28411 -2.40368 1.79614 3.02708 0.91787 -1.15726 -0.10695 -2.21617 1.99189 3.13758 0.00072 -0.63225 1.42478 -2.75519 1.42193 -2.80423 -0.70101 -2.75237 -0.69534 1.40787 0.55311 2.62591 -1.51274 -1.50288 0.56992 2.71445 2.67583 -1.53455 0.60998 0.45290 2.53769 -1.61662 -1.60638 0.47841 2.60728 2.58279 -1.61560 0.51327 -3.13926 0.00238 -0.00196 3.13969 3.13966 0.00315 -0.00199 -3.13850 3.13948 -0.00909 -0.00727 3.12734 -3.13895 -0.00069 0.00738 -3.13754 -0.00118 3.12461 -3.13573 -0.00994 0.00102 -3.13969 -3.13713 0.00534 3.07495 -0.05082 0.00986 -3.11591 -3.08062 0.06012 -0.00977 3.13097 3.06015 -0.06713 0.01319 -3.11409 -3.06241 0.07538 -0.00954 3.12826 -0.00605 -3.13678 3.12118 -0.00954 -0.00134 -3.14137 -3.13903 0.00412 -0.00454 -3.13918 3.12610 -0.00854 0.00829 -3.14026 -3.13487 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003062 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.696497e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 14 17 10 4 7 8 9 6 7 23 24 8 25 26 27 28 29 30 10 31 11 12 13 15 32 16 33 15 16 34 35 18 19 20 36 21 37 22 38 22 39 40 1.4142 1.4191 1.2847 1.3426 1.4823 1.4884 1.3341 1.5554 1.5445 1.105 1.1024 1.5482 1.105 1.1024 1.1028 1.1089 1.1076 1.1098 1.4758 1.1026 1.5046 1.4224 1.4246 1.4095 1.0918 1.4038 1.0948 1.415 1.4144 1.0944 1.094 1.4147 1.4118 1.4126 1.0945 1.4122 1.0941 1.4149 1.0957 1.4149 1.0955 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 14 4 4 7 3 6 6 6 7 7 23 5 5 5 8 8 25 3 3 3 5 5 27 3 3 3 6 6 29 4 4 10 2 2 9 10 10 12 11 11 15 11 11 16 1 1 15 12 12 14 13 13 14 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 7 8 8 9 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 10 31 31 9 11 11 12 13 13 15 32 32 16 33 33 15 16 16 14 34 34 14 35 35 18 19 19 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 121.5168 119.7547 127.0278 113.2159 120.0946 103.5274 110.2249 112.5114 110.0748 112.2921 108.1721 104.2664 110.1055 112.5983 109.9195 111.9981 107.9339 102.8354 109.8696 110.4182 113.7557 111.6008 108.2795 103.1798 110.6912 110.0615 112.7355 112.4987 107.6611 124.6738 123.0094 112.3164 115.9383 119.3459 124.7158 124.9399 116.7078 118.3517 120.9472 119.0442 120.0073 121.2704 117.699 121.0303 123.5214 115.6527 120.6928 119.4157 120.223 120.355 119.3184 121.7168 118.9647 122.6049 116.05 121.1394 118.9486 120.3521 120.6941 119.2467 119.0139 121.739 120.65 119.2663 120.0808 120.4333 119.4703 120.0963 119.5772 120.1957 120.2259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 17 17 14 14 7 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 31 31 2 2 9 9 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 1 1 16 16 1 1 15 15 1 1 19 19 1 1 18 18 17 17 36 36 17 17 37 37 18 18 38 38 19 19 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 17 17 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 16 18 19 9 9 5 27 28 5 27 28 6 29 30 6 29 30 10 31 8 25 26 8 25 26 8 25 26 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 2 11 2 11 12 13 12 13 15 32 15 32 16 33 16 33 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 29.7507 -154.4256 40.9449 -144.2168 -179.6639 0.8232 164.1278 42.6843 -76.6825 -16.2954 -137.7389 102.8943 173.4386 52.5915 -66.3019 -6.1012 -126.9483 114.1583 179.767 0.024 -36.2101 81.6576 -157.8427 81.4921 -160.6402 -40.1406 -157.6794 -39.8117 80.688 31.6905 150.4506 -86.6722 -86.1163 32.6438 155.521 153.3071 -87.9328 34.9444 25.9245 145.3696 -92.6516 -92.071 27.3741 149.3529 147.9537 -92.6012 29.3776 -179.8777 0.1168 -0.1107 179.8839 179.922 0.2067 -0.0724 -179.7877 179.8727 -0.5343 -0.4163 179.1766 -179.8435 -0.034 0.4217 -179.7687 -0.0674 179.0244 -179.6564 -0.5646 0.0589 -179.8883 -179.7443 0.3085 176.1854 -2.9051 0.5638 -178.5268 -176.5107 3.438 -0.5594 179.3893 175.3378 -3.841 0.7566 -178.4221 -175.4671 4.3155 -0.5472 179.2353 -0.3471 -179.7242 178.8287 -0.5484 -0.0766 -179.9876 -179.853 0.236 -0.2602 -179.8627 179.1119 -0.4907 0.4751 -179.9224 -179.6144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,20,21,5,6,18,19,12,13,15,16,7,8,9,11,17,14,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40OO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.357679 0.000000 7.968672 4.249929 0.000000 6.994712 3.080298 1.342858 0.000000 10.001384 6.528095 2.371557 3.619500 0.000000 9.290934 6.467935 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2.167077 3.440339 1.094005 3.923185 4.616144 4.891103 5.993101 6.206096 6.679059 10.235177 10.864580 10.549436 11.058864 8.316726 8.759153 8.829387 8.960961 6.829894 5.014772 2.543335 4.340574 0.000000 2.744818 6.889236 7.506204 6.449659 9.172870 9.682380 7.629983 8.844831 6.736667 6.041957 4.710284 3.902002 4.668721 2.825316 2.864239 3.854271 2.182658 1.094470 3.451408 2.184388 3.927764 3.450789 9.632465 9.603976 9.722368 10.734424 7.259876 7.247921 8.865714 9.364220 7.759612 4.442334 5.607508 2.702217 4.343380 0.000000 2.586651 8.786066 9.859994 8.743636 11.380576 12.154491 9.944190 11.244376 8.962859 8.070803 6.587643 5.873161 6.126852 3.861925 4.514397 4.849059 2.165315 3.442210 1.094060 3.922431 2.194718 3.455172 11.445698 11.909143 12.527915 13.068378 9.190408 9.944012 11.541386 11.419002 10.001794 6.561338 6.979728 4.235811 4.824957 4.339670 0.000000 4.647864 9.283359 9.109572 8.270555 10.353765 11.065650 8.873635 10.502893 8.813965 8.339583 7.062981 6.037578 7.151097 5.125230 4.973186 6.289983 3.427108 2.170062 3.924326 1.095693 3.440218 2.180958 10.859993 10.548709 11.001146 12.145953 8.440835 8.314064 10.603711 11.140930 9.852444 6.298139 8.110958 4.346985 6.693195 2.506954 5.018007 0.000000 4.570926 10.787141 11.150677 10.182832 12.373079 13.304147 10.948163 12.612143 10.634589 9.929662 8.452121 7.484826 8.196979 5.779471 6.094317 6.961569 3.428067 3.928986 2.171813 3.440208 1.095537 2.181005 12.517728 12.703378 13.565044 14.272382 10.169718 10.765428 12.946009 12.938555 11.722060 7.956691 9.132511 5.453274 7.030733 5.023251 2.526812 4.348766 0.000000 5.328529 10.991464 10.819906 9.977541 11.904928 12.812051 10.469920 12.281339 10.567667 10.037284 8.640038 7.547045 8.602034 6.252704 6.268794 7.517848 3.913821 3.447717 3.445706 2.181714 2.182046 1.095117 12.245522 12.077712 12.877523 13.850707 9.831454 10.042082 12.532014 12.810210 11.654027 7.845027 9.589129 5.494251 7.761980 4.355088 4.363913 2.514896 2.515569 0.000000 0.4721509 0.1071098 0.0901402 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11299 LenP2D= 35216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.80D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.946981509907 -955.054965593344 -0.107984083437 -955.110903781831 -0.055938188488 -954.105692885737 1.005210896095 -955.214297237098 -1.108604351361 -955.275423902702 -0.061126665604 -955.295361725480 -0.019937822778 -955.297047283958 -0.001685558477 -955.297243467885 -0.000196183927 -955.297271097198 -0.000027629313 -955.297414895581 -0.000143798384 -955.297413265336 0.000001630246 -955.297415488577 -0.000002223241 -955.297415565800 -0.000000077223 -955.297415589993 -0.000000024193 -955.297415593620 -0.000000003626 -955.297415593748 -0.000000000129 -955.297415593710 0.000000000039 -955.297415593754 -0.000000000045 -955.297415594 19 9.524124188640e+02 -5.468841825265e+03 1.939478491387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 4160749568 MDV= 3619440891 LenX= 3619440891 LenY= 3619374914 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19490767e-01 1.94546283e+00 6.80615817e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028572828 -0.022520173 0.011703374 0.020071310 -0.061579294 -0.025331713 0.050374341 0.035600783 0.021533848 -0.017441016 -0.027678007 -0.031685625 0.012392277 0.008907234 -0.005885258 0.002255510 0.007458739 0.014809274 0.002691877 -0.002484837 -0.014393336 -0.003584030 0.002705012 0.016833585 -0.027660764 -0.014392354 0.018287151 -0.015334891 0.036520416 0.014177049 0.038750158 -0.003541186 -0.003343864 -0.016064028 0.018475376 0.010183132 -0.021200082 -0.014730275 -0.003608264 0.018429882 -0.000192198 -0.002717690 0.010119507 0.014543174 0.008490757 -0.005463046 -0.016596744 -0.004684983 0.002551374 -0.000400528 0.002501609 0.006413845 0.006826166 -0.022766822 -0.012104989 0.000400264 0.016825421 0.002438682 0.003063967 -0.008440748 -0.007348578 0.004904959 0.004377025 -0.005252941 0.014517476 -0.003565711 0.001617200 0.003987915 -0.003616443 0.005069140 0.000744704 -0.000527574 0.000069380 -0.001958468 0.004745151 -0.002181063 0.005625536 0.002717560 -0.005166837 -0.000225329 -0.010535338 0.000689775 -0.006712858 -0.002179036 -0.004232345 -0.003265944 0.003724650 -0.010190491 0.006879836 -0.006278861 0.005614054 0.004023737 -0.000217269 0.006814849 0.001758948 -0.000003649 0.006402364 -0.003015425 -0.001750892 -0.005825063 0.003834065 0.000609283 -0.006020849 -0.001664880 -0.000879302 0.004503397 -0.005334809 -0.000382919 0.000377607 -0.004704219 0.004556460 0.001975403 0.001805193 -0.005632585 -0.003896516 0.002611955 0.004028331 -0.002081576 0.005802074 -0.001675776 0.061579294 0.013915979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.366776662354 -955.366790224291 -0.000013561938 -955.366790077616 0.000000146676 -955.366790256865 -0.000000179249 -955.366790296860 -0.000000039995 -955.366790306858 -0.000000009999 -955.366790308073 -0.000000001215 -955.366790308117 -0.000000000043 -955.366790308112 0.000000000005 -955.366790308 9 9.506244897008e+02 -5.379049779151e+03 1.895950999111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 4160749568 MDV= 3619440891 LenX= 3619440891 LenY= 3619374914 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802792 -18.726304 -14.067839 -14.049432 -9.970141 -9.969637 -9.969097 -9.952665 -9.949372 -9.924998 -9.923635 -9.922742 -9.913860 -9.913025 -9.911716 -9.909484 -9.908368 -9.906104 -9.905054 -9.902159 -9.902063 -9.900489 -0.983455 -0.954684 -0.917973 -0.810637 -0.784916 -0.770790 -0.715851 -0.697414 -0.692057 -0.682982 -0.675311 -0.663043 -0.623015 -0.582259 -0.560072 -0.557440 -0.548328 -0.540546 -0.523917 -0.501507 -0.490265 -0.483918 -0.470595 -0.448610 -0.429225 -0.420519 -0.413400 -0.404448 -0.400776 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0.25543 0.50984 0.19933 0.50879 0.20941 0.51297 0.22494 0.51161 0.23204 0.51238 0.21867 0.51144 0.23072 0.51559 0.25630 0.51560 0.25481 0.51551 0.25478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.302603 -0.260749 -0.128900 0.020002 -0.443730 -0.458123 -0.340950 -0.363627 -0.369189 0.071980 0.273574 -0.308882 -0.335967 0.330837 -0.378153 -0.396612 0.348268 -0.362127 -0.385333 -0.204918 -0.194101 -0.251337 0.233698 0.232684 0.232713 0.236078 0.248511 0.228541 0.246191 0.242874 0.234065 0.290831 0.281808 0.262090 0.256344 0.268951 0.257840 0.228118 0.229598 0.229706 0.00000 1.41092545e+00 2.61683126e+00 -5.90980753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5862 6.6513 -1.5021 7.7044 -91.4680 -132.2117 -127.2423 13.4704 -0.3950 1.1511 25.5060 -15.2377 -10.2683 13.4704 -0.3950 1.1511 170.1491 9.0761 -51.4752 -29.5322 112.7039 4.9426 -10.3848 0.8733 -28.5857 23.5672 -10646.9996 -2611.0776 -680.2956 -86.9776 -656.5183 183.9800 319.1598 -571.8627 285.0616 -2293.2104 -2093.9701 -530.6347 74.4927 -207.8450 -42.9370 0 -955.3667903 4.339E-9 1.008E-5 18.9631158,-11.3288569,-7.634259,10.0149261,-0.2936861,0.8557784 C01 [X(C18H18N2O2)] 1.4109255 2.6168313 -0.5909808 @ -0.000023874 -0.000002898 0.000030731 -0.000005828 0.000009209 -0.000000980 0.000015829 -0.000024337 -0.000012216 0.000025153 -0.000001744 0.000004621 0.000010214 -0.000005570 0.000004059 0.000004988 0.000009597 0.000011170 -0.000008576 -0.000002118 0.000002786 -0.000036802 0.000000864 -0.000017424 -0.000004983 0.000033333 -0.000017434 0.000005580 -0.000015476 0.000018977 -0.000005026 -0.000014868 -0.000012191 -0.000012193 0.000011498 0.000013605 0.000013632 0.000006455 -0.000004540 0.000031064 -0.000021176 -0.000012836 0.000008010 0.000007237 0.000005362 -0.000014844 0.000005398 0.000000209 -0.000007534 0.000016726 -0.000016448 0.000003058 0.000001189 -0.000004342 0.000003249 -0.000008008 0.000005580 0.000001943 -0.000002338 0.000000515 -0.000002605 0.000005880 -0.000005758 -0.000003826 0.000004037 0.000005483 -0.000002202 -0.000005803 -0.000005261 0.000001042 0.000008776 0.000000843 -0.000009337 -0.000002343 -0.000001167 0.000005478 -0.000004890 -0.000006111 -0.000001502 0.000003162 0.000000156 -0.000000127 -0.000001661 0.000002194 0.000007805 -0.000005598 0.000005380 -0.000000504 -0.000000569 0.000005897 0.000005892 -0.000003973 0.000007774 -0.000000388 -0.000002698 -0.000007175 -0.000001530 -0.000003026 -0.000000290 -0.000003346 0.000000199 -0.000000608 0.000001257 -0.000001048 -0.000002732 0.000000740 0.000000150 0.000002140 0.000000359 0.000001982 -0.000000003 -0.000000547 0.000002034 -0.000000314 -0.000000148 0.000001258 0.000001544 0.000000432 0.000001160 -0.000001196 276.2047999999998 AuxInfo=1/0/N:22,20,21,5,6,18,19,12,13,15,16,7,8,9,11,17,14,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40OO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000033063 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,20,21,5,6,18,19,12,13,15,16,7,8,9,11,17,14,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40OO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21007.inp" -scrdir="/scratch/" chk=000033063-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 000033063 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000033 0.084676 0.027388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.750117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1577.1075220415 256 600 256 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,20,21,5,6,18,19,12,13,15,16,7,8,9,11,17,14,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40OO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.399983 0.000000 7.976911 4.658435 0.000000 6.744144 3.591002 1.342634 0.000000 9.812953 6.975151 2.366451 3.634874 0.000000 10.336963 6.540799 2.379782 3.695166 1.555396 0.000000 8.323913 6.005344 1.482319 2.444456 1.544536 2.434898 0.000000 9.277179 5.013257 1.488439 2.534765 2.450136 1.548238 2.480360 0.000000 6.769084 2.342439 2.319256 1.334132 4.655812 4.359797 3.675152 2.908197 0.000000 5.745707 1.284685 3.707762 2.489615 6.050610 5.833107 4.933853 4.379901 1.475811 0.000000 4.246468 2.410145 4.436890 3.094827 6.682662 6.758259 5.355977 5.440342 2.640262 1.504592 0.000000 3.758705 3.731063 4.240991 2.985919 6.238720 6.613759 4.784838 5.518834 3.160074 2.595863 1.422422 0.000000 3.688431 2.778664 5.840903 4.502749 8.101376 8.134146 6.779462 6.766274 3.884702 2.493976 1.424584 2.444850 0.000000 1.414206 5.045047 6.679586 5.409503 8.630924 9.051800 7.155495 7.931922 5.365399 4.337824 2.835936 2.438810 2.432270 0.000000 2.492441 4.873525 5.512433 4.326837 7.330219 7.858627 5.837542 6.857772 4.568085 3.875334 2.464126 1.409478 2.824124 1.414966 0.000000 2.394276 4.182197 6.824496 5.488209 8.974982 9.178806 7.566017 7.898682 5.096276 3.804966 2.465021 2.829251 1.403822 1.414442 2.458848 0.000000 1.419067 7.476375 8.417117 7.288358 10.049891 10.707300 8.538468 9.803179 7.529615 6.682976 5.189187 4.394373 4.874305 2.472223 3.000936 3.679076 0.000000 2.485677 7.626559 8.165845 7.120068 9.726224 10.360601 8.193206 9.557868 7.466116 6.759624 5.347183 4.444911 5.235756 3.038641 3.189036 4.233525 1.414689 0.000000 2.401394 8.674382 9.491266 8.406232 10.980530 11.756592 9.507846 10.906301 8.705251 7.882331 6.386382 5.552241 6.040942 3.641785 4.145431 4.790870 1.411830 2.461770 0.000000 3.754936 8.947312 9.045709 8.118363 10.380532 11.121563 8.878859 10.468085 8.605031 8.024231 6.652534 5.637027 6.631701 4.421799 4.418305 5.644324 2.435403 1.412567 2.828678 0.000000 3.701504 9.851273 10.253527 9.262632 11.560205 12.427302 10.100541 11.707211 9.695156 8.986104 7.509735 6.542633 7.281133 4.855029 5.149511 6.071667 2.436343 2.833460 1.412196 2.445456 0.000000 4.233800 9.978301 10.052856 9.136781 11.280828 12.133571 9.811735 11.508344 9.654645 9.053880 7.629836 6.583423 7.540164 5.175086 5.266689 6.434702 2.818704 2.456640 2.453677 1.414903 1.414914 0.000000 9.999941 7.180569 2.835383 3.984549 1.105010 2.197418 2.185932 2.871184 4.936530 6.287269 6.914833 6.489426 8.305364 8.838977 7.560326 9.172382 10.291476 10.106038 11.138409 10.791729 11.761628 11.599821 0.000000 10.447371 7.972652 3.319115 4.548520 1.102367 2.224277 2.211906 3.417676 5.637569 7.010008 7.552257 6.986207 8.976773 9.328204 7.979767 9.776923 10.554554 10.134246 11.448009 10.658696 11.910589 11.539149 1.787753 0.000000 10.646345 6.922628 2.900741 4.136567 2.195844 1.104950 2.855434 2.187154 4.791243 6.226690 7.126557 6.963284 8.489215 9.371581 8.178550 9.515405 10.944756 10.463060 12.046767 11.162294 12.652471 12.242308 3.090535 2.459090 0.000000 11.271604 7.158999 3.308912 4.585261 2.225403 1.102426 3.405735 2.211572 5.102974 6.572397 7.596734 7.537269 8.943139 9.972822 8.806273 10.039075 11.691421 11.398978 12.717426 12.178723 13.416095 13.165747 2.464134 2.739112 1.785056 0.000000 7.769193 6.170603 2.127090 2.650436 2.230232 3.390567 1.102759 3.319510 3.941401 5.012848 5.189564 4.426270 6.580588 6.686653 5.330864 7.228071 7.938758 7.696574 8.800200 8.355173 9.379009 9.174386 2.437102 2.788929 3.924541 4.245290 0.000000 8.302364 6.372060 2.138679 2.882628 2.208260 2.921572 1.108934 3.101182 4.108902 5.271733 5.571214 4.898793 6.969501 7.183063 5.848551 7.674308 8.384449 7.862637 9.396222 8.444929 9.883139 9.445675 3.086525 2.449626 2.924296 3.975222 1.792467 0.000000 9.411796 4.698058 2.146477 2.846111 3.379052 2.224737 3.270853 1.107642 2.864771 4.242139 5.430377 5.693546 6.672761 8.034771 7.061690 7.873363 9.981095 9.670919 11.169029 10.618383 11.992618 11.743361 3.935539 4.220709 2.402814 2.809232 4.176190 3.619531 0.000000 9.487486 4.882623 2.140207 2.916756 3.003084 2.223468 3.181914 1.109832 3.013892 4.399566 5.557926 5.778586 6.812593 8.132745 7.136438 7.997899 10.127051 10.028477 11.183454 11.011027 12.068468 11.991866 3.025019 4.045834 3.079445 2.441709 3.788143 4.002588 1.790113 0.000000 7.772967 2.460124 2.618768 2.144348 4.763944 4.132262 4.096660 2.589568 1.102558 2.151602 3.558478 4.240806 4.643172 6.361663 5.643359 5.949881 8.585921 8.522597 9.770546 9.670437 10.781490 10.740674 5.023162 5.779330 4.569590 4.707499 4.545383 4.591441 2.320664 2.513021 0.000000 4.656166 4.095659 3.347452 2.233515 5.206197 5.687679 3.728949 4.729504 2.838956 2.828002 2.173335 1.091844 3.433331 3.430572 2.172101 3.921045 5.087132 4.983142 6.181180 6.011529 7.033289 6.963036 5.488272 5.917448 6.043198 6.637824 3.354599 3.850251 5.024555 5.079352 3.935891 0.000000 4.572422 2.378190 6.286825 4.991633 8.607984 8.467185 7.383037 7.013603 4.112265 2.636462 2.162846 3.426373 1.094789 3.434332 3.918619 2.180319 5.824746 6.206036 6.962782 7.609110 8.234637 8.522396 8.798140 9.537058 8.825039 9.202584 7.283841 7.621947 6.808163 6.967629 4.645966 4.322864 0.000000 2.759529 5.853875 5.767992 4.736896 7.310656 8.025127 5.813949 7.200636 5.236592 4.767962 3.454749 2.176515 3.918382 2.182872 1.094390 3.450192 2.752250 2.797615 3.735480 3.794639 4.529732 4.558101 7.540583 7.840252 8.323343 8.997101 5.191107 5.745141 7.503773 7.548476 6.336855 2.506416 5.012862 0.000000 2.576981 4.834293 7.876529 6.535634 10.051557 10.217080 8.653101 8.900898 6.050125 4.680681 3.464805 3.922977 2.186860 2.167077 3.440338 1.094005 3.923184 4.616144 4.891102 5.993100 6.206096 6.679059 10.235177 10.864580 10.549436 11.058864 8.316725 8.759153 8.829388 8.960962 6.829895 5.014771 2.543336 4.340573 0.000000 2.744818 6.889236 7.506204 6.449659 9.172870 9.682380 7.629982 8.844831 6.736668 6.041957 4.710284 3.902002 4.668721 2.825316 2.864239 3.854271 2.182658 1.094470 3.451408 2.184387 3.927764 3.450788 9.632465 9.603977 9.722368 10.734424 7.259876 7.247921 8.865715 9.364221 7.759613 4.442334 5.607508 2.702217 4.343380 0.000000 2.586651 8.786066 9.859993 8.743635 11.380576 12.154491 9.944190 11.244376 8.962859 8.070803 6.587643 5.873160 6.126851 3.861924 4.514396 4.849058 2.165315 3.442209 1.094060 3.922430 2.194718 3.455172 11.445697 11.909143 12.527914 13.068378 9.190407 9.944012 11.541385 11.419002 10.001794 6.561337 6.979728 4.235810 4.824957 4.339670 0.000000 4.647863 9.283359 9.109572 8.270555 10.353764 11.065651 8.873635 10.502893 8.813965 8.339583 7.062981 6.037578 7.151096 5.125230 4.973185 6.289982 3.427107 2.170062 3.924325 1.095692 3.440218 2.180957 10.859992 10.548709 11.001146 12.145954 8.440835 8.314065 10.603711 11.140931 9.852444 6.298138 8.110958 4.346985 6.693194 2.506953 5.018006 0.000000 4.570926 10.787141 11.150677 10.182832 12.373078 13.304147 10.948163 12.612143 10.634589 9.929662 8.452121 7.484825 8.196979 5.779470 6.094317 6.961569 3.428067 3.928986 2.171813 3.440209 1.095537 2.181005 12.517728 12.703379 13.565044 14.272383 10.169718 10.765429 12.946009 12.938555 11.722061 7.956691 9.132511 5.453274 7.030732 5.023251 2.526812 4.348766 0.000000 5.328528 10.991463 10.819905 9.977540 11.904928 12.812051 10.469920 12.281339 10.567667 10.037284 8.640038 7.547044 8.602034 6.252703 6.268793 7.517848 3.913821 3.447717 3.445706 2.181714 2.182046 1.095117 12.245522 12.077712 12.877523 13.850707 9.831453 10.042082 12.532014 12.810210 11.654027 7.845026 9.589129 5.494251 7.761979 4.355087 4.363913 2.514896 2.515570 0.000000 C18H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,20,21,5,6,18,19,12,13,15,16,7,8,9,11,17,14,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40OO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s1;s12s14;s13s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4721509 0.1071098 0.0901402 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= 14196 NPrTT= 72906 LenC2= 11299 LenP2D= 35216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.80D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.985798810899 -954.387594674127 0.598204136772 -955.040483314029 -0.652888639901 -955.311527831159 -0.271044517131 -955.328447204113 -0.016919372954 -955.364832408325 -0.036385204211 -955.366554634260 -0.001722225935 -955.366833626768 -0.000278992508 -955.366892023045 -0.000058396277 -955.366904673593 -0.000012650547 -955.366794490071 0.000110183521 -955.366769840552 0.000024649519 -955.366795839772 -0.000025999220 -955.366796956597 -0.000001116825 -955.366797044441 -0.000000087844 -955.366797114114 -0.000000069674 -955.366797115764 -0.000000001649 -955.366797115938 -0.000000000174 -955.366797115986 -0.000000000048 -955.366797115978 0.000000000008 -955.366797116 20 9.506244371270e+02 -5.379049818491e+03 1.895951062207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588975. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 8.01D+02 1.91D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 5.20D+02 3.21D+00. 120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.57D+00 8.81D-02. 120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 8.83D-04 3.09D-03. 86 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.86D-07 2.82D-05. 8 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.03D-11 2.22D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.14D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 577 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.295 10.035 250.678 16.991 -2.340 132.330 534.051 16.765 579.635 49.426 0.879 242.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3268.900S Tue May 2 23:37:45 2017 -18.80279 -18.72630 -14.06783 -14.04943 -9.97015 -9.96964 -9.96909 -9.95266 -9.94938 -9.92499 -9.92363 -9.92274 -9.91387 -9.91303 -9.91172 -9.90949 -9.90837 -9.90610 -9.90505 -9.90216 -9.90206 -9.90049 -0.98346 -0.95468 -0.91797 -0.81064 -0.78492 -0.77079 -0.71585 -0.69741 -0.69206 -0.68299 -0.67531 -0.66304 -0.62301 -0.58226 -0.56007 -0.55744 -0.54833 -0.54055 -0.52392 -0.50151 -0.49027 -0.48392 -0.47059 -0.44862 -0.42922 -0.42052 -0.41340 -0.40445 -0.40078 -0.39779 -0.39522 -0.38573 -0.38416 -0.38161 -0.37264 -0.35897 -0.35202 -0.34838 -0.34194 -0.33370 -0.33245 -0.32814 -0.32205 -0.31770 -0.31176 -0.30813 -0.30480 -0.28885 -0.27886 -0.23297 -0.23252 -0.22539 -0.22414 -0.19402 -0.18986 -0.18514 -0.09116 -0.04597 -0.04128 -0.03208 -0.02760 0.04036 0.06229 0.06684 0.07336 0.07421 0.07767 0.09232 0.09715 0.10202 0.10621 0.12071 0.12350 0.12683 0.12968 0.13701 0.14054 0.14905 0.15159 0.15509 0.15710 0.15989 0.16859 0.17020 0.17568 0.18047 0.18398 0.18967 0.19720 0.20814 0.21641 0.22242 0.22583 0.22869 0.23505 0.24349 0.25102 0.26059 0.26794 0.27066 0.27220 0.27298 0.27946 0.28281 0.28804 0.29126 0.30345 0.31691 0.31860 0.32337 0.33400 0.33723 0.34194 0.34512 0.34926 0.35304 0.35629 0.36062 0.36555 0.36961 0.37397 0.37975 0.38222 0.38564 0.38957 0.39308 0.39917 0.40465 0.40699 0.41603 0.42128 0.42600 0.42970 0.43330 0.43550 0.44056 0.44495 0.45386 0.45491 0.46036 0.47959 0.48881 0.49634 0.50859 0.52605 0.53349 0.53572 0.54655 0.57956 0.58164 0.59562 0.61301 0.62031 0.62305 0.63013 0.63185 0.64958 0.65956 0.67171 0.68616 0.70628 0.71595 0.73059 0.75698 0.77815 0.78750 0.80249 0.83069 0.85400 0.86851 0.87612 0.89329 0.89646 0.90377 0.90503 0.92406 0.92664 0.93973 0.94943 0.95561 0.96375 0.97823 0.98841 0.99404 1.03118 1.04431 1.04990 1.05431 1.06376 1.07340 1.09088 1.09569 1.10917 1.13890 1.16330 1.16945 1.17328 1.18528 1.20342 1.22482 1.24775 1.26471 1.29960 1.35183 1.35806 1.38329 1.42543 1.47873 1.50295 1.60087 1.71521 1.80741 22.27144 22.30376 22.46253 22.48669 22.51508 22.54458 22.55193 22.57654 22.58431 22.59082 22.62484 22.63513 22.65480 22.66071 22.70001 22.73168 22.76259 22.78881 31.39019 31.56419 41.57539 41.57733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.302584 -0.260756 -0.128872 0.019962 -0.443720 -0.458143 -0.341121 -0.363528 -0.369152 0.071976 0.273542 -0.308865 -0.336000 0.330855 -0.378160 -0.396605 0.348180 -0.362127 -0.385307 -0.204864 -0.194139 -0.251339 0.233699 0.232696 0.232703 0.236070 0.248546 0.228586 0.246183 0.242847 0.234082 0.290856 0.281820 0.262101 0.256339 0.268978 0.257832 0.228108 0.229609 0.229711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.302584 -0.260756 -0.128872 0.019962 0.022675 0.010630 0.136012 0.125502 -0.135070 0.071976 0.273542 -0.018009 -0.054180 0.330855 -0.116059 -0.140266 0.348180 -0.093149 -0.127475 0.023244 0.035470 -0.021627 0.00000 1.37045500e+00 -2.70338075e+00 -3.15802120e-02 3.45295087e+02 1.00346243e+01 2.50677953e+02 1.69908941e+01 -2.33987523e+00 1.32329838e+02 -2.1952 -0.0007 -0.0006 0.0004 3.6471 7.0593 19.2991 25.8893 32.3208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9592 25.6961 32.0801 43.0086 57.5309 64.4466 81.9410 117.3292 156.2420 161.8746 191.2571 203.2850 227.9482 237.0267 286.5465 289.6403 354.4092 366.3060 371.5539 410.0905 415.4936 428.2551 481.8422 494.7905 531.7987 570.2476 579.3080 599.2684 614.3303 632.1811 667.6101 678.0851 693.3115 709.4186 754.8571 760.9598 777.5569 799.7824 832.9850 846.1997 851.5518 854.2593 855.3127 864.6721 895.2035 906.9864 908.9228 926.7172 968.2407 983.1605 986.3934 986.9399 992.9447 999.7264 1004.9451 1020.5788 1058.6693 1077.9257 1081.2450 1104.3126 1109.2733 1151.6698 1154.8618 1159.8470 1169.0849 1173.0117 1173.7459 1186.7594 1209.8980 1220.4293 1235.4131 1248.7803 1294.4839 1300.3889 1304.0205 1309.3624 1311.2889 1334.9182 1336.9377 1367.0591 1383.7552 1386.5013 1418.6507 1442.6582 1469.7131 1472.1216 1472.8768 1484.3593 1488.2720 1492.8808 1500.7799 1529.6422 1579.7704 1596.2375 1601.2832 1616.6691 2959.6413 2970.7192 3008.4002 3016.2654 3022.8140 3060.4735 3067.7920 3083.9148 3097.8528 3130.7104 3140.1807 3151.1771 3152.3077 3156.6452 3165.5016 3170.6168 3174.8006 3179.2513 4.3143 4.0614 3.4483 4.6687 3.9609 4.2393 5.0554 6.3966 3.5219 3.5241 5.9825 2.8500 4.5527 2.4978 4.6916 5.7325 4.8082 4.0744 6.2956 2.9402 3.0297 6.2789 3.6890 3.1745 6.6192 1.9212 6.6350 5.5563 6.4272 6.8508 5.1501 4.0245 2.3571 3.7780 2.6328 2.5186 3.3147 2.5320 1.2814 1.2739 2.2495 2.2752 2.5434 1.7011 1.5656 2.5923 1.4246 1.3813 1.3641 1.7325 1.6738 3.0309 1.3452 1.3430 2.9973 2.1006 1.9896 1.5220 3.4020 1.5103 1.3092 1.4762 1.9301 1.6707 1.1254 1.5448 1.7354 1.4321 1.4230 3.6433 2.0284 1.5624 1.3392 1.6191 1.4559 1.3419 1.2555 1.5292 1.4647 4.7849 4.3484 7.8923 4.3135 2.3197 1.0913 1.5826 1.3932 1.1172 2.4640 1.1368 7.4102 4.7568 7.5114 6.3805 6.5575 6.4934 1.0597 1.0675 1.0871 1.0633 1.0787 1.0867 1.0962 1.1010 1.1053 1.0849 1.0892 1.0882 1.0897 1.0929 1.0964 1.0964 1.1003 1.0954 0.0009 0.0016 0.0021 0.0051 0.0077 0.0104 0.0200 0.0519 0.0507 0.0544 0.1289 0.0694 0.1394 0.0827 0.2270 0.2833 0.3558 0.3221 0.5121 0.2913 0.3082 0.6785 0.5046 0.4579 1.1029 0.3681 1.3119 1.1756 1.4291 1.6132 1.3524 1.0903 0.6676 1.1203 0.8839 0.8593 1.1808 0.9542 0.5239 0.5375 0.9611 0.9782 1.0963 0.7494 0.7392 1.2564 0.6934 0.6989 0.7534 0.9867 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