Gaussian 09 GINC-KIMIK2033 CBGUSER 000052758 EM64L-G09RevD.01 18-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 272.2160999999998 0 1 AuxInfo=1/0/N:20,17,18,15,16,5,4,9,10,11,12,22,19,13,21,7,6,8,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:40O1NN2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s6;s6;s8s9;s8s10;s2;s1s8s13;s7;s7;s15;s16;s2;s17s18;s2s3;s3s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29625.inp" -scrdir="/scratch/" chk=000052758.chk nprocshared=4 mem=7GB #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 000052758 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 14 14 12 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 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 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 2 2 0 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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 21 22 14 13 19 21 21 22 5 6 23 24 7 25 26 9 10 15 16 11 12 14 11 27 12 28 29 30 14 31 32 17 33 18 34 20 35 20 36 22 37 39 38 40 1.2479 1.464 1.3538 1.3547 1.3146 1.3725 1.5415 1.4916 1.0987 1.0986 1.5093 1.0984 1.0985 1.395 1.395 1.3861 1.3862 1.3948 1.3949 1.4543 1.3948 1.0869 1.3949 1.0869 1.0855 1.0867 1.5354 1.0952 1.0952 1.3948 1.0863 1.3948 1.0863 1.3947 1.0861 1.3949 1.0861 1.3751 1.081 1.0861 1.0815 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 21 5 5 5 6 6 23 4 4 4 7 7 25 4 4 9 5 5 15 11 11 12 6 6 11 6 6 12 8 8 9 8 8 10 2 2 2 14 14 31 1 1 8 7 7 17 7 7 18 15 15 20 16 16 20 2 2 22 17 17 18 2 2 3 3 3 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 19 21 21 22 6 23 24 23 24 24 7 25 26 25 26 26 9 10 10 15 16 16 12 14 14 11 27 27 12 28 28 9 29 29 10 30 30 14 31 32 31 32 32 8 13 13 17 33 33 18 34 34 20 35 35 20 36 36 22 37 37 18 39 39 3 38 38 19 40 40 125.5719 125.5082 108.9199 104.7552 114.0375 109.5194 109.5453 109.384 109.2304 104.7078 113.1971 109.8201 109.8337 109.3835 109.2234 105.0621 119.9997 120.0048 119.9955 119.3634 119.3712 121.2653 120.0064 120.0037 119.9899 120.0062 120.6596 119.3341 119.998 120.6818 119.3201 119.9965 122.5288 117.4748 119.9975 121.4231 118.5794 113.6703 106.5786 106.5887 109.8827 109.8742 110.1396 120.7138 119.5485 119.7376 119.3713 121.1548 119.4738 119.3593 121.1578 119.4828 119.9967 120.0096 119.9937 120.0018 120.0048 119.9934 104.0938 123.4504 132.4557 120.0056 119.9987 119.9957 111.0609 123.3404 125.5987 111.1701 121.2908 127.5391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 21 21 21 13 13 21 21 13 13 19 19 22 22 21 21 6 6 6 23 23 23 24 24 24 5 5 23 23 24 24 4 4 25 25 26 26 4 4 10 10 4 4 9 9 5 5 16 16 5 5 15 15 12 12 14 14 11 11 14 14 11 11 12 12 6 6 27 27 6 6 28 28 2 2 31 31 32 32 7 7 33 33 7 7 34 34 15 15 35 35 16 16 36 36 2 2 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 13 13 13 19 19 19 19 21 21 21 21 21 21 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 14 31 32 14 31 32 22 37 22 37 3 38 3 38 2 38 19 40 7 25 26 7 25 26 7 25 26 9 10 9 10 9 10 15 16 15 16 15 16 11 27 11 27 12 28 12 28 17 33 17 33 18 34 18 34 9 29 9 29 10 30 10 30 1 13 1 13 8 29 8 29 8 30 8 30 1 8 1 8 1 8 20 35 20 35 20 36 20 36 18 39 18 39 17 39 17 39 3 40 3 40 89.9999 -148.8058 -31.1907 -90.0076 31.1867 148.8018 179.982 -0.1066 -0.0116 179.8998 179.9987 0.0895 -0.0078 -179.917 0.0236 179.9303 -0.0314 -179.9673 -178.4341 58.9998 -56.0652 58.6311 -63.935 -179.0 -55.6801 -178.2462 66.6888 -89.9551 90.0065 33.0535 -146.985 147.1193 -32.9192 -89.9801 89.9949 32.8283 -147.1967 147.3117 -32.7133 179.9646 0.1076 0.003 -179.854 -179.9651 -0.1011 -0.0035 179.8604 179.9852 0.1204 0.0106 -179.8541 -179.9858 -0.1174 -0.0113 179.8571 0.0058 179.9728 179.9884 -0.0446 -0.0063 -179.966 -179.9889 0.0514 -179.9118 -0.0044 0.0708 179.9782 -0.0042 -179.9728 179.8547 -0.1139 0.0052 179.966 -179.8606 0.1002 -0.1723 179.9191 -119.501 60.5904 119.1632 -60.7453 -0.0121 -179.9665 179.855 -0.0994 0.0135 179.9603 -179.8572 0.0896 0.0144 -179.9756 179.9688 -0.0212 -0.0151 179.9749 -179.9619 0.028 0.0267 179.9576 -179.8731 0.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 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= 10861 LenP2D= 34399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.59D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00234 0.00301 0.00493 0.00662 0.00928 0.01329 0.01600 0.01636 0.01914 0.02081 0.02133 0.02153 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02160 0.02162 0.02180 0.02197 0.02208 0.02220 0.02245 0.02300 0.02429 0.02918 0.03645 0.04124 0.04180 0.04812 0.04971 0.05363 0.05471 0.06303 0.08359 0.09206 0.10228 0.12737 0.12799 0.13527 0.14815 0.15670 0.15981 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16023 0.16049 0.21173 0.21938 0.21998 0.22000 0.22009 0.22210 0.22925 0.23082 0.23441 0.23997 0.24658 0.24979 0.24990 0.25079 0.25164 0.25604 0.27068 0.28705 0.30161 0.31523 0.33214 0.33830 0.33840 0.33856 0.34018 0.34131 0.34253 0.35067 0.35179 0.35192 0.35212 0.35244 0.35265 0.35268 0.35291 0.35365 0.35852 0.35978 0.36283 0.36551 0.38147 0.42156 0.42342 0.42693 0.42952 0.44316 0.45769 0.46000 0.46483 0.46491 0.46510 0.47012 0.47515 0.47783 0.50032 0.52101 0.53237 0.63465 0.84250 RFO step: Lambda=-2.89310561D-07. 1 2 3 0.00128136 0.00000103 0.00000000 0.00000660 0.00000658 0.00000658 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 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 2.38251 2.75407 2.64889 2.64188 2.54207 2.65780 2.96094 2.86798 2.09031 2.09026 2.87440 2.09094 2.09124 2.68356 2.68660 2.68114 2.68185 2.68826 2.68821 2.82962 2.66197 2.07255 2.65605 2.07256 2.07029 2.06966 2.93117 2.08974 2.09395 2.67066 2.07420 2.67021 2.07434 2.67238 2.07111 2.67274 2.07107 2.63765 2.05284 2.07058 2.05624 2.05476 2.21507 2.20383 1.86420 1.83540 1.95540 1.89116 1.89031 1.92850 1.92755 1.86821 1.95258 1.89265 1.89243 1.92827 1.92897 1.86632 2.10941 2.11037 2.06285 2.10805 2.10776 2.06685 2.07067 2.14934 2.06318 2.11405 2.08104 2.08807 2.11237 2.08169 2.08911 2.10143 2.10879 2.07295 2.10501 2.05941 2.11876 1.99153 1.89096 1.92190 1.90053 1.89262 1.86190 2.12797 2.10917 2.04600 2.11027 2.08387 2.08901 2.11025 2.08408 2.08882 2.09630 2.09297 2.09390 2.09628 2.09282 2.09407 1.84623 2.13269 2.30375 2.08641 2.09844 2.09832 1.94973 2.13927 2.19417 1.92917 2.11426 2.23972 1.20072 -2.96239 -0.93213 -1.92545 0.19464 2.22490 -3.13783 -0.02690 -0.00923 3.10170 3.13765 -0.00849 0.00895 -3.13719 -0.00467 -3.14154 -0.00143 -3.13499 3.13719 1.00621 -1.01429 1.00512 -1.12586 3.13683 -1.01571 3.13650 1.11600 -1.56138 1.54375 0.54923 -2.62883 2.61293 -0.56513 -1.58777 1.51861 0.52267 -2.65413 2.58477 -0.59203 3.10411 -0.04452 -0.00199 3.13256 -3.10428 0.04404 0.00180 -3.13306 3.10562 -0.04448 -0.00158 3.13151 -3.10544 0.04561 0.00176 -3.13038 0.00196 -3.13444 3.14018 0.00378 -0.00216 3.13671 -3.14054 -0.00167 -3.13667 -0.00559 0.00156 3.13264 0.00012 3.13662 -3.13441 0.00210 0.00028 -3.13850 3.13511 -0.00367 -0.04984 3.10214 -2.16463 0.98736 2.09898 -1.03222 -0.00045 3.13575 -3.13352 0.00269 0.00009 -3.13587 3.13220 -0.00376 0.00232 3.13812 -3.13388 0.00192 -0.00214 -3.13794 3.13381 -0.00199 0.00676 3.13959 -3.09991 0.03292 0.00002 0.00001 0.00004 -0.00006 -0.00011 0.00008 0.00012 -0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00008 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00006 -0.00003 0.00008 0.00002 0.00000 -0.00001 0.00001 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0.00171 0.00019 -0.00019 0.00014 -0.00023 0.00018 0.00018 0.00012 0.00012 -0.00068 -0.00088 -0.00082 -0.00102 -0.00075 -0.00095 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00006 0.00012 0.00013 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00082 -0.00014 0.00058 0.00126 -0.00002 0.00010 0.00016 -0.00023 -0.00029 0.00026 0.00076 -0.00030 -0.00006 -0.00004 -0.00019 -0.00003 -0.00005 -0.00012 0.00009 -0.00004 -0.00007 -0.00023 0.00003 0.00001 0.00017 -0.00005 -0.00003 -0.00004 -0.00003 -0.00002 -0.00009 0.00000 0.00000 0.00002 -0.00005 0.00004 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 0.00001 -0.00002 0.00001 -0.00004 -0.00006 0.00014 -0.00006 -0.00002 -0.00010 -0.00036 -0.00029 0.00032 0.00038 0.00003 -0.00010 -0.00038 -0.00020 0.00031 0.00031 0.00005 -0.00003 -0.00004 0.00008 -0.00009 -0.00003 0.00013 0.00011 -0.00014 0.00002 -0.00006 0.00005 0.00001 -0.00006 -0.00002 0.00008 -0.00003 0.00023 -0.00020 -0.00004 0.00006 -0.00001 -0.00001 0.00009 -0.00006 -0.00006 -0.00001 0.00006 -0.00003 -0.00008 0.00011 -0.00007 0.00009 -0.00002 -0.00008 0.00008 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00002 -0.00050 0.00041 0.00002 -0.00001 -0.00001 0.00016 -0.00022 0.00006 -0.00010 -0.00031 0.00042 0.00019 0.00017 0.00025 -0.00205 -0.00207 -0.00199 -0.00094 -0.00286 0.00095 -0.00098 0.00189 0.00171 0.00002 -0.00015 -0.00097 -0.00079 0.00159 0.00041 0.00022 0.00015 0.00040 0.00013 0.00006 0.00031 0.00044 0.00037 0.00062 -0.00133 -0.00124 -0.00163 -0.00154 -0.00116 -0.00107 0.00148 0.00154 0.00115 0.00121 0.00159 0.00166 -0.00011 -0.00003 -0.00019 -0.00011 -0.00005 0.00000 0.00003 0.00008 -0.00001 0.00000 -0.00007 -0.00006 -0.00003 -0.00007 0.00003 -0.00001 0.00000 0.00025 0.00014 0.00039 -0.00015 -0.00007 -0.00028 -0.00020 0.00131 0.00120 0.00145 0.00134 0.00017 -0.00007 0.00010 -0.00015 0.00014 0.00006 0.00009 0.00001 -0.00105 -0.00094 -0.00112 -0.00100 -0.00115 -0.00104 0.00006 0.00004 0.00005 0.00003 0.00003 0.00004 0.00006 0.00008 0.00000 0.00008 0.00002 0.00010 -0.00004 -0.00012 -0.00006 -0.00013 -0.00158 -0.00030 0.00064 0.00192 2.38249 2.75416 2.64905 2.64165 2.54178 2.65806 2.96170 2.86769 2.09025 2.09021 2.87421 2.09091 2.09119 2.68344 2.68669 2.68110 2.68178 2.68804 2.68824 2.82963 2.66215 2.07250 2.65601 2.07252 2.07027 2.06964 2.93108 2.08973 2.09395 2.67068 2.07415 2.67025 2.07428 2.67238 2.07110 2.67273 2.07106 2.63753 2.05284 2.07056 2.05624 2.05473 2.21501 2.20398 1.86414 1.83538 1.95530 1.89080 1.89002 1.92882 1.92793 1.86824 1.95248 1.89228 1.89222 1.92858 1.92928 1.86636 2.10937 2.11033 2.06293 2.10796 2.10773 2.06698 2.07078 2.14920 2.06320 2.11399 2.08109 2.08808 2.11231 2.08167 2.08919 2.10140 2.10902 2.07275 2.10496 2.05947 2.11875 1.99152 1.89105 1.92183 1.90047 1.89261 1.86195 2.12793 2.10909 2.04611 2.11020 2.08396 2.08899 2.11017 2.08416 2.08881 2.09630 2.09301 2.09386 2.09628 2.09286 2.09403 1.84624 2.13219 2.30417 2.08643 2.09843 2.09831 1.94989 2.13906 2.19423 1.92908 2.11394 2.24014 1.20090 -2.96222 -0.93188 -1.92749 0.19257 2.22291 -3.13877 -0.02976 -0.00829 3.10072 3.13954 -0.00677 0.00897 -3.13734 -0.00564 3.14086 0.00016 -3.13458 3.13741 1.00636 -1.01389 1.00525 -1.12580 3.13713 -1.01527 3.13687 1.11662 -1.56271 1.54250 0.54760 -2.63037 2.61177 -0.56620 -1.58630 1.52015 0.52382 -2.65292 2.58636 -0.59038 3.10400 -0.04456 -0.00218 3.13245 -3.10433 0.04404 0.00183 -3.13298 3.10561 -0.04448 -0.00165 3.13145 -3.10547 0.04554 0.00179 -3.13039 0.00196 -3.13418 3.14031 0.00417 -0.00231 3.13664 -3.14082 -0.00187 -3.13536 -0.00439 0.00301 3.13398 0.00029 3.13655 -3.13431 0.00195 0.00041 -3.13845 3.13519 -0.00367 -0.05090 3.10120 -2.16574 0.98635 2.09783 -1.03326 -0.00039 3.13579 -3.13347 0.00272 0.00011 -3.13583 3.13226 -0.00368 0.00232 3.13819 -3.13386 0.00201 -0.00218 -3.13806 3.13376 -0.00212 0.00518 3.13929 -3.09928 0.03483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000022 0.005449 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.893049e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 21 22 14 13 19 21 21 22 5 6 23 24 7 25 26 9 10 15 16 11 12 14 11 27 12 28 29 30 14 31 32 17 33 18 34 20 35 20 36 22 37 39 38 40 1.2608 1.4574 1.4017 1.398 1.3452 1.4064 1.5669 1.5177 1.1061 1.1061 1.5211 1.1065 1.1066 1.4201 1.4217 1.4188 1.4192 1.4226 1.4225 1.4974 1.4087 1.0967 1.4055 1.0968 1.0956 1.0952 1.5511 1.1058 1.1081 1.4133 1.0976 1.413 1.0977 1.4142 1.096 1.4144 1.096 1.3958 1.0863 1.0957 1.0881 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 13 13 19 21 5 5 5 6 6 23 4 4 4 7 7 25 4 4 9 5 5 15 11 11 12 6 6 11 6 6 12 8 8 9 8 8 10 2 2 2 14 14 31 1 1 8 7 7 17 7 7 18 15 15 20 16 16 20 2 2 22 17 17 18 2 2 3 3 3 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 19 21 21 22 6 23 24 23 24 24 7 25 26 25 26 26 9 10 10 15 16 16 12 14 14 11 27 27 12 28 28 9 29 29 10 30 30 14 31 32 31 32 32 8 13 13 17 33 33 18 34 34 20 35 35 20 36 36 22 37 37 18 39 39 3 38 38 19 40 40 126.9142 126.2704 106.8108 105.1606 112.036 108.3555 108.3069 110.4949 110.4407 107.0406 111.8744 108.4409 108.4281 110.4818 110.522 106.932 120.8602 120.9155 118.1925 120.7824 120.766 118.4218 118.6404 123.148 118.2113 121.126 119.2349 119.6378 121.0297 119.2721 119.6971 120.4031 120.825 118.7712 120.608 117.9958 121.396 114.1063 108.344 110.1167 108.8923 108.4391 106.6789 121.9234 120.8465 117.2273 120.9098 119.3971 119.6914 120.9085 119.4089 119.6804 120.1092 119.9183 119.9718 120.108 119.9099 119.9812 105.781 122.1941 131.9954 119.5425 120.232 120.2246 111.7112 122.5713 125.7169 110.5335 121.1381 128.3266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 19 19 19 21 21 21 13 13 21 21 13 13 19 19 22 22 21 21 6 6 6 23 23 23 24 24 24 5 5 23 23 24 24 4 4 25 25 26 26 4 4 10 10 4 4 9 9 5 5 16 16 5 5 15 15 12 12 14 14 11 11 14 14 11 11 12 12 6 6 27 27 6 6 28 28 2 2 31 31 32 32 7 7 33 33 7 7 34 34 15 15 35 35 16 16 36 36 2 2 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 13 13 13 19 19 19 19 21 21 21 21 21 21 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 14 31 32 14 31 32 22 37 22 37 3 38 3 38 2 38 19 40 7 25 26 7 25 26 7 25 26 9 10 9 10 9 10 15 16 15 16 15 16 11 27 11 27 12 28 12 28 17 33 17 33 18 34 18 34 9 29 9 29 10 30 10 30 1 13 1 13 8 29 8 29 8 30 8 30 1 8 1 8 1 8 20 35 20 35 20 36 20 36 18 39 18 39 17 39 17 39 3 40 3 68.7959 -169.7322 -53.4071 -110.3199 11.1519 127.4771 -179.7844 -1.5412 -0.529 177.7141 179.7744 -0.4862 0.5129 -179.7477 -0.2675 180.0029 -0.082 -179.6219 179.7475 57.6515 -58.1148 57.5892 -64.5068 179.7269 -58.1956 179.7083 63.9421 -89.4606 88.4502 31.4685 -150.6207 149.7098 -32.3794 -90.9727 87.0099 29.9468 -152.0706 148.0963 -33.921 177.8522 -2.5511 -0.1142 179.4825 -177.8623 2.5236 0.1029 -179.5112 177.9386 -2.5485 -0.0904 179.4225 -177.9285 2.6133 0.1008 -179.3573 0.1123 -179.59 179.9188 0.2164 -0.1237 179.7204 -179.9398 -0.0957 -179.7178 -0.3201 0.0894 179.4871 0.0069 179.7153 -179.5883 0.1201 0.0158 -179.8229 179.6283 -0.2104 -2.8557 177.7397 -124.024 56.5714 120.2627 -59.1419 -0.0258 179.6655 -179.5372 0.1541 0.0049 -179.6722 179.4616 -0.2155 0.1328 179.801 -179.5583 0.1099 -0.1225 -179.7907 179.5543 -0.1139 0.3875 179.8854 -177.612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 272.2160999999998 AuxInfo=1/0/N:20,17,18,15,16,5,4,9,10,11,12,22,19,13,21,7,6,8,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:40O1NN2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s6;s6;s8s9;s8s10;s2;s1s8s13;s7;s7;s15;s16;s2;s17s18;s2s3;s3s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750381 0.000000 4.231468 2.200711 0.000000 6.462695 8.039936 10.076710 0.000000 7.221123 8.774374 10.689667 1.541454 0.000000 4.997918 6.568096 8.598409 1.491597 2.544416 0.000000 8.683516 10.256056 12.192631 2.546920 1.509283 3.883988 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10.971064 2.177969 3.916425 1.095986 3.438384 13.996998 2.179362 13.683314 15.179104 4.992682 5.720746 4.797640 5.545753 6.647185 7.946467 9.066734 10.089559 11.089985 11.384548 2.503577 5.014065 0.000000 11.392085 13.345819 15.361131 5.415223 4.732968 6.796863 3.453485 9.503482 7.914236 7.219040 9.186323 8.589269 12.002596 10.936905 3.916450 2.177648 3.438398 1.095965 14.175340 2.179619 14.158184 15.369794 5.659121 4.937089 5.558769 4.815649 7.914481 6.626271 10.046323 9.099101 11.812182 12.046860 5.014024 2.503047 4.346072 0.000000 3.125609 2.183462 3.369636 8.758282 9.703145 7.275399 11.151709 4.577449 6.640833 6.731217 5.327513 5.442559 2.866549 3.285345 11.889972 11.922786 13.242153 13.271427 1.086315 13.887787 3.283608 2.270960 9.075877 9.121697 9.547842 9.597340 7.347392 7.492534 5.131071 5.292729 3.897607 2.880051 11.502550 11.563255 13.873891 13.923478 0.000000 4.209797 2.185482 2.168544 8.966952 9.288892 7.550743 10.775965 5.002907 6.646531 7.308782 5.332557 6.143173 2.857678 3.885356 11.343633 11.762100 12.753184 13.127481 3.287929 13.587586 1.088114 3.245941 9.336436 9.694123 8.729386 9.118780 7.140640 8.212212 4.822359 6.264422 2.508247 3.679006 10.773915 11.545589 13.276123 13.909705 4.277218 0.000000 12.655966 14.229092 16.282729 6.195735 5.467757 7.685450 3.947192 10.504588 8.486443 8.492629 9.862696 9.864832 12.813340 11.986463 3.443868 3.443734 2.181922 2.182015 15.159079 1.095705 15.007111 16.369764 6.023193 6.031558 5.956034 5.957817 8.155688 8.167018 10.532367 10.575170 12.492242 12.736155 4.347623 4.347465 2.513380 2.513596 14.951433 14.671974 0.000000 4.992365 3.295033 2.177608 11.200684 11.952388 9.686727 13.451413 6.845882 8.992718 9.094335 7.600911 7.724074 4.686107 5.375374 14.187768 14.247652 15.578068 15.632504 2.238944 16.259927 3.217682 1.087335 11.575866 11.632989 11.682191 11.745660 9.663302 9.831224 7.262173 7.438219 5.362932 5.020811 13.747561 13.857668 16.195293 16.288229 2.797413 4.239008 17.343355 0.000000 1.3588164 0.0709830 0.0691677 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= 234 235 235 235 236 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 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= 10764 LenP2D= 34005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.55D-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= 234 234 234 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.931946195680 -918.048517786039 -0.116571590359 -918.154127508488 -0.105609722450 -917.519812814866 0.634314693622 -918.235004994780 -0.715192179914 -918.286723391850 -0.051718397070 -918.288544993095 -0.001821601245 -918.288602746382 -0.000057753287 -918.288636932988 -0.000034186607 -918.288611689812 0.000025243176 -918.288611278836 0.000000410976 -918.288612123321 -0.000000844485 -918.288612200558 -0.000000077237 -918.288612251694 -0.000000051136 -918.288612253060 -0.000000001366 -918.288612253147 -0.000000000087 -918.288612253197 -0.000000000049 -918.288612253 17 9.151844985631e+02 -5.173597931666e+03 1.821092491141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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. 2.99966296e+00 1.01719666e+00 9.85906004e-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 7 7 6 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 -0.013563531 -0.020345550 -0.004296666 0.057867530 0.010281440 0.002291808 -0.031922559 -0.003301868 -0.017851527 0.008704466 -0.000559381 0.009785023 -0.001234924 0.000648421 -0.007610588 0.016520618 0.002582803 0.001890705 -0.034236705 -0.000855291 -0.004785788 -0.007549897 0.009453066 0.000518606 -0.006296661 0.009720744 -0.000325285 -0.007881131 -0.009489459 -0.003148793 0.009677978 0.015652507 0.002610173 0.009928860 -0.017812120 -0.001882016 -0.011766271 0.000243542 -0.001214970 -0.013472070 -0.001929566 -0.001287674 0.007444924 0.013685588 0.003917043 0.008889932 -0.013392035 0.000118020 0.005595961 0.011828143 0.003043876 0.006865969 -0.011439029 -0.000232667 -0.009972095 -0.005987787 0.027883798 0.013605339 0.000362227 0.001728563 0.015755785 0.005324764 -0.031948255 -0.033279768 -0.008361956 0.017804833 0.003038848 0.005951210 0.001194184 0.003960392 -0.005616559 -0.000467262 -0.003839589 0.005662361 0.000019955 -0.003269150 -0.005819153 -0.001495362 0.004464605 0.004539759 0.001673204 0.004748174 -0.004151627 0.000520814 -0.006228311 0.003586598 -0.000055068 -0.007818474 -0.001924378 -0.000949186 0.006494277 0.006413345 -0.001097732 0.006070376 0.005968874 0.003586575 -0.005270873 0.004791547 -0.000586975 -0.004767836 -0.004960117 -0.001970733 0.003481539 0.005810667 0.001094147 0.004060185 -0.005489461 -0.000515957 0.000669494 -0.000834616 0.002970761 0.002862178 0.000583249 -0.003484186 0.006647977 0.000244494 0.000663689 -0.004985562 -0.001065395 0.001890915 0.057867530 0.010915077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.308041568868 -918.308064594653 -0.000023025785 -918.308064539205 0.000000055448 -918.308064681916 -0.000000142712 -918.308064733991 -0.000000052074 -918.308064738189 -0.000000004198 -918.308064738353 -0.000000000165 -918.308064738346 0.000000000008 -918.308064738 8 9.136699530773e+02 -5.125156201275e+03 1.797806793842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771327 -14.058540 -13.976756 -10.007663 -9.968812 -9.942836 -9.942170 -9.938504 -9.937566 -9.929547 -9.928502 -9.927014 -9.923737 -9.923455 -9.919211 -9.916405 -9.913844 -9.913754 -9.912482 -9.912418 -9.912234 -9.905355 -0.969661 -0.930631 -0.812580 -0.806305 -0.785876 -0.745236 -0.714069 -0.701058 -0.691798 -0.680961 -0.667508 -0.654516 -0.604729 -0.573404 -0.563850 -0.553144 -0.537912 -0.532083 -0.528330 -0.509533 -0.479427 -0.474381 -0.466730 -0.445578 -0.435808 -0.428509 -0.420183 -0.416056 -0.405865 -0.397079 -0.389022 -0.386577 -0.382999 -0.381159 -0.374757 -0.374465 -0.363594 -0.359647 -0.353353 -0.348059 -0.335083 -0.327342 -0.325500 -0.318157 -0.313917 -0.302351 -0.301182 -0.252390 -0.245205 -0.237378 -0.233183 -0.224820 -0.220936 -0.203768 -0.196596 -0.111150 -0.062193 -0.045639 -0.045326 -0.022075 -0.013255 0.026888 0.060198 0.067974 0.074899 0.075422 0.082167 0.090638 0.098604 0.100698 0.109378 0.115762 0.119358 0.122075 0.124087 0.128041 0.135262 0.138999 0.142757 0.146416 0.150081 0.152762 0.159192 0.162433 0.163108 0.170559 0.182166 0.184827 0.199278 0.202663 0.206950 0.214854 0.220255 0.230344 0.236365 0.243516 0.254831 0.255262 0.257417 0.261357 0.278291 0.281194 0.287796 0.289720 0.296852 0.301432 0.306377 0.310009 0.315660 0.318572 0.325785 0.328027 0.330191 0.337273 0.344836 0.350083 0.351665 0.354441 0.362993 0.363512 0.366238 0.374435 0.376756 0.380704 0.386975 0.393732 0.395368 0.398176 0.405460 0.406909 0.408992 0.412775 0.421963 0.423921 0.433949 0.439586 0.443950 0.448532 0.459053 0.462829 0.471975 0.480832 0.488246 0.500114 0.504188 0.515809 0.539018 0.546907 0.566179 0.580577 0.582977 0.601278 0.603624 0.607784 0.616627 0.620622 0.622308 0.635175 0.639557 0.647475 0.663889 0.688413 0.700700 0.731663 0.735445 0.754647 0.763773 0.766114 0.785556 0.796302 0.802680 0.824917 0.834182 0.863917 0.885296 0.894863 0.903054 0.906510 0.911993 0.914666 0.922102 0.943693 0.959658 0.986544 1.012326 1.017566 1.026473 1.030958 1.038382 1.063315 1.071030 1.085851 1.094044 1.123883 1.138211 1.147305 1.174997 1.188658 1.207927 1.218901 1.244009 1.255468 1.293437 1.307336 1.319204 1.371412 1.401657 1.436373 1.463433 1.480906 1.502599 1.660715 22.269792 22.340308 22.414683 22.467556 22.487034 22.524270 22.546048 22.551522 22.561643 22.578041 22.624302 22.639636 22.660819 22.664352 22.667865 22.677281 22.714476 22.764295 22.771243 31.458331 31.517278 41.528300 29.116887 22.045615 22.048014 15.955555 15.956032 15.955871 15.955498 15.953443 15.954387 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1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13256 0.85912 0.97911 0.86830 1.29197 1.11459 0.95338 0.39442 0.25529 0.34264 1.15923 0.83107 0.83630 0.66453 0.97352 1.09555 1.01623 0.06828 0.32838 0.13158 1.15987 0.83031 0.89409 0.76239 1.02337 0.87630 0.99359 0.14529 0.23110 0.18028 1.17428 0.81411 0.72232 0.70831 0.85826 0.94034 0.87244 0.08463 0.28455 0.12873 1.17428 0.81412 0.72262 0.70719 0.86566 0.93729 0.86327 0.09197 0.28115 0.12543 1.17446 0.81392 0.76181 0.40481 0.91247 0.91639 0.73053 -0.15639 -0.27162 0.18802 1.17442 0.81397 0.75720 0.39304 0.89820 0.91591 0.75930 -0.16549 -0.25770 0.19692 1.17435 0.81389 0.75066 0.47927 0.89346 0.91955 0.79640 -0.08787 -0.25994 0.22723 1.17438 0.81399 0.74915 0.56871 0.91842 0.92972 0.76793 0.09205 0.16220 0.24761 1.17438 0.81400 0.75027 0.57009 0.92506 0.92762 0.76249 0.09685 0.13613 0.24530 1.17439 0.81396 0.75085 0.58380 0.93019 0.92952 0.74984 0.05196 0.10951 0.24163 1.17441 0.81398 0.75508 0.56927 0.92759 0.94706 0.72746 0.07731 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0.25313 0.51605 0.25841 0.51601 0.25806 0.51142 0.22724 0.51317 0.23360 0.51571 0.25443 0.51407 0.23597 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 N N C 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 -0.191377 -0.104662 -0.096585 -0.587960 -0.583002 0.525590 0.514222 0.292989 -0.424150 -0.402200 -0.335639 -0.351291 -0.493183 0.118174 -0.408580 -0.401985 -0.226170 -0.227421 -0.159491 -0.240836 -0.213078 -0.322538 0.229668 0.230774 0.224472 0.226992 0.239514 0.241219 0.238697 0.277575 0.246420 0.257139 0.230095 0.230742 0.225549 0.225934 0.261340 0.253236 0.229855 0.249954 0.00000 2.95716497e+00 7.98911562e-01 9.72572880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5164 2.0306 2.4720 8.1689 -173.3849 -121.4177 -133.8027 -4.5084 -15.0365 -0.4293 -30.5164 21.4507 9.0657 -4.5084 -15.0365 -0.4293 530.4950 -5.4053 -0.8330 50.7476 -34.5816 150.0835 -22.1896 -2.5820 -1.0525 8.3590 -20989.0460 -826.8179 -424.6522 545.8953 -978.0968 43.0444 42.4159 -6.7707 33.4571 -3210.7238 -3511.6896 -219.7978 29.8882 1.9127 16.1253 0 -918.3080647 8.438E-9 5.442E-5 -22.6882316,15.9480913,6.7401403,-3.3518844,-11.1792755,-0.3191816 C01 [X(C19H18N2O1)] 2.957165 0.7989116 0.9725729 @ -0.000020351 -0.000012233 0.000018013 0.000010654 0.000013930 -0.000144336 0.000080491 0.000203356 -0.000021140 -0.000176733 -0.000019284 0.000135984 0.000133027 0.000014790 -0.000138536 0.000036956 0.000060033 -0.000011459 0.000026332 -0.000014813 0.000024049 0.000055891 0.000011248 0.000013793 0.000107146 0.000005172 0.000024926 0.000009902 -0.000048658 -0.000010024 -0.000144799 -0.000058518 -0.000016787 -0.000030722 -0.000002792 -0.000023510 0.000045516 0.000007874 0.000025519 0.000021748 0.000031485 -0.000025578 -0.000065651 0.000017452 0.000003749 -0.000070271 -0.000008380 -0.000027996 0.000015448 0.000017185 0.000006043 0.000029658 0.000002410 0.000005851 -0.000098797 0.000124755 0.000095776 0.000009252 -0.000001091 -0.000002899 -0.000097178 -0.000133639 0.000050500 0.000048705 -0.000228798 0.000028202 0.000023902 -0.000003032 -0.000017537 0.000027053 0.000012201 -0.000009075 -0.000021866 -0.000004959 0.000009525 -0.000016482 0.000006963 0.000016840 -0.000010468 -0.000007375 0.000001818 -0.000002106 0.000009218 -0.000007376 0.000022293 0.000005699 0.000014720 0.000016720 -0.000003870 0.000001514 -0.000025628 -0.000011401 0.000001909 -0.000019532 -0.000008539 0.000005228 0.000012698 -0.000002059 0.000007663 0.000014157 0.000013327 0.000002560 0.000004123 0.000001020 0.000005631 0.000006003 0.000008439 -0.000004408 0.000041786 -0.000018687 -0.000011340 0.000011858 0.000004314 0.000001931 -0.000002646 0.000004894 0.000003462 -0.000008092 0.000012364 -0.000033206 272.2160999999998 AuxInfo=1/0/N:20,17,18,15,16,5,4,9,10,11,12,22,19,13,21,7,6,8,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:40O1NN2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s6;s6;s8s9;s8s10;s2;s1s8s13;s7;s7;s15;s16;s2;s17s18;s2s3;s3s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000052758 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:20,17,18,15,16,5,4,9,10,11,12,22,19,13,21,7,6,8,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:40O1NN2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s6;s6;s8s9;s8s10;s2;s1s8s13;s7;s7;s15;s16;s2;s17s18;s2s3;s3s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30424.inp" -scrdir="/scratch/" chk=000052758-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 000052758 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 14 14 12 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 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 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 2 2 0 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| 0.000246 0.000062 0.087961 0.027449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.767768e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.3713839762 256 600 256 77 77 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 0 272.2160999999998 AuxInfo=1/0/N:20,17,18,15,16,5,4,9,10,11,12,22,19,13,21,7,6,8,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:40O1NN2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s6;s6;s8s9;s8s10;s2;s1s8s13;s7;s7;s15;s16;s2;s17s18;s2s3;s3s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.804415 0.000000 4.499379 2.270559 0.000000 6.598350 8.174183 10.317740 0.000000 7.290449 8.836663 10.846145 1.566865 0.000000 5.111936 6.675620 8.823298 1.517673 2.557886 0.000000 8.775507 10.333214 12.357179 2.558245 1.521066 3.905027 0.000000 2.414164 3.885765 6.020758 4.379843 5.149704 2.862682 6.628025 0.000000 4.870894 5.849117 8.013386 2.555574 3.404924 1.420078 4.743504 2.456887 0.000000 4.247721 6.305236 8.375183 2.557658 3.397650 1.421687 4.742146 2.456652 2.438324 0.000000 3.710472 4.440792 6.614369 3.854462 4.630691 2.463541 6.052597 1.422568 1.408656 2.820295 0.000000 2.842446 5.030734 7.052520 3.852432 4.622187 2.461049 6.048345 1.422537 2.817500 1.405520 2.446882 0.000000 2.449674 1.457390 3.672218 6.767554 7.460285 5.285743 8.940890 2.602562 4.399377 5.059180 2.990836 3.901672 0.000000 1.260770 2.525173 4.604136 5.876088 6.594419 4.359104 8.089962 1.497372 3.849889 3.807443 2.568137 2.505915 1.551109 0.000000 9.712587 10.989564 13.017715 3.416791 2.556471 4.750591 1.418796 7.440957 5.281245 5.817047 6.636077 7.068371 9.565946 8.899303 0.000000 9.412067 11.238082 13.251831 3.380786 2.556587 4.727830 1.419174 7.431871 5.799264 5.263172 7.060044 6.621917 9.882938 8.876020 2.437980 0.000000 11.072188 12.389550 14.428588 4.642370 3.858766 6.060729 2.463793 8.810408 6.640024 7.077677 8.013562 8.377946 10.960723 10.280204 1.413253 2.820461 0.000000 10.808643 12.610799 14.640439 4.615631 3.858676 6.042617 2.463899 8.802472 7.059778 6.628596 8.368633 8.003694 11.238867 10.259762 2.820508 1.413016 2.443901 0.000000 3.168027 1.401731 2.302919 9.005443 9.808622 7.498185 11.292635 4.690003 6.775460 6.996074 5.392399 5.670619 2.557891 3.273256 12.003315 12.120482 13.385370 13.490537 0.000000 11.573934 13.144259 15.191778 5.139642 4.372077 6.615944 2.851491 9.422193 7.425707 7.430618 8.792462 8.793418 11.733037 10.900813 2.449960 2.449906 1.414163 1.414353 14.080838 0.000000 3.756620 1.398021 1.345208 9.104786 9.586676 7.631633 11.090780 4.903606 6.772458 7.283642 5.389101 6.023530 2.547382 3.591370 11.715327 12.027996 13.126770 13.407010 2.247849 13.918130 0.000000 4.186864 2.230976 1.406447 10.258481 10.965638 8.745102 12.468226 5.901281 8.007489 8.213230 6.605799 6.857333 3.653761 4.435423 13.178439 13.302168 14.574842 14.686834 1.395784 15.284043 2.185697 0.000000 7.213153 8.516489 10.703569 1.106142 2.184081 2.168509 2.768751 4.888019 2.709182 3.421835 4.097888 4.598717 7.073620 6.368788 3.176102 3.751297 4.336141 4.774323 9.347272 5.020093 9.475085 10.628771 0.000000 6.920038 8.751100 10.905314 1.106116 2.183422 2.167802 2.772770 4.887823 3.416395 2.714169 4.598386 4.098278 7.388608 6.350278 3.802296 3.126452 4.817770 4.302855 9.464018 5.027999 9.749776 10.742539 1.778806 0.000000 7.231792 8.474892 10.423601 2.185449 1.106478 2.771690 2.171578 5.032824 3.160965 3.773843 4.322646 4.787916 7.097617 6.418462 2.703775 3.425481 4.098477 4.607658 9.551979 4.879948 9.123254 10.656862 2.527166 3.088075 0.000000 6.946635 8.717591 10.638181 2.185398 1.106638 2.775197 2.172208 5.039191 3.788917 3.151944 4.805334 4.316050 7.418248 6.407033 3.413018 2.721536 4.599267 4.110934 9.672808 4.881637 9.415770 10.777315 3.088573 2.522436 1.778247 0.000000 5.839589 6.477316 8.610087 2.756424 3.480840 2.177333 4.620662 3.447781 1.096746 3.433283 2.171441 3.914226 5.024265 4.736199 4.861330 5.829925 6.185963 6.974505 7.451167 7.130571 7.340851 8.662544 2.501616 3.738071 3.047893 4.126417 0.000000 4.897410 7.198996 9.202672 2.759826 3.467923 2.179188 4.617986 3.447500 3.433277 1.096750 3.917026 2.169265 6.029419 4.674738 5.849538 4.840279 6.996590 6.175296 7.805773 7.139534 8.165735 8.998993 3.746588 2.511821 4.105369 3.025607 4.340914 0.000000 4.073238 4.054309 6.172740 4.715838 5.425212 3.444377 6.797256 2.195709 2.161048 3.915602 1.095552 3.449532 2.627741 2.820131 7.211693 7.906728 8.581747 9.174720 5.089272 9.477866 4.925214 6.244059 4.782433 5.536043 4.955564 5.691570 2.478329 5.012315 0.000000 2.481379 5.087029 6.932028 4.741839 5.441621 3.460366 6.824310 2.164662 3.912499 2.186053 3.430042 1.095215 4.207963 2.667867 7.940792 7.238765 9.214776 8.615427 5.550747 9.517673 6.045801 6.657544 5.560572 4.820551 5.688855 4.974641 5.009190 2.519483 4.345522 0.000000 3.172518 2.088375 3.947335 6.647338 7.152189 5.233301 8.624024 2.839492 4.219492 5.194884 2.879893 4.185972 1.105840 2.177063 9.160263 9.653732 10.565122 10.996526 3.417780 11.412861 2.642096 4.284505 6.926479 7.396075 6.644569 7.139758 4.712517 6.209273 2.332267 4.637640 0.000000 3.148962 2.112495 4.295777 6.682701 7.541468 5.254206 8.962806 2.851816 4.251271 5.203017 2.913806 4.187231 1.108070 2.172790 9.496957 9.945062 10.861436 11.256036 2.851820 11.676632 3.299288 4.070019 6.835071 7.297848 7.197099 7.643632 4.748681 6.210496 2.379325 4.626469 1.775970 0.000000 9.486823 10.502510 12.506811 3.504903 2.758828 4.638149 2.178664 7.152411 4.870564 5.855753 6.189122 6.990725 9.075943 8.571048 1.097617 3.433975 2.176871 3.918092 11.566063 3.442099 11.185643 12.718691 3.082550 4.152764 2.492039 3.732249 4.273553 6.088878 6.623866 7.944350 8.596264 8.966986 0.000000 8.931183 10.961148 12.937467 3.442693 2.759120 4.596960 2.179195 7.135846 5.826749 4.833395 6.975161 6.163329 9.662246 8.528171 3.434061 1.097694 3.918114 2.176603 11.781978 3.442077 11.761999 12.946301 4.074908 2.984769 3.753586 2.524454 6.059186 4.226113 7.911859 6.643350 9.509786 9.794486 4.342789 0.000000 11.833693 12.972140 15.000512 5.455768 4.733167 6.825540 3.453403 9.516622 7.239454 7.941131 8.604969 9.202147 11.536178 10.971064 2.177968 3.916424 1.095985 3.438383 13.996997 2.179362 13.683314 15.179103 4.992682 5.720746 4.797640 5.545752 6.647184 7.946467 9.066733 10.089559 11.089985 11.384548 2.503576 5.014065 0.000000 11.392085 13.345819 15.361131 5.415224 4.732968 6.796863 3.453485 9.503483 7.914236 7.219040 9.186324 8.589270 12.002597 10.936906 3.916451 2.177649 3.438399 1.095966 14.175340 2.179619 14.158184 15.369794 5.659121 4.937089 5.558770 4.815649 7.914482 6.626271 10.046324 9.099101 11.812182 12.046860 5.014025 2.503048 4.346072 0.000000 3.125610 2.183462 3.369636 8.758283 9.703145 7.275399 11.151709 4.577450 6.640834 6.731217 5.327513 5.442559 2.866549 3.285346 11.889972 11.922786 13.242153 13.271427 1.086314 13.887787 3.283608 2.270959 9.075877 9.121697 9.547842 9.597341 7.347392 7.492535 5.131072 5.292730 3.897607 2.880051 11.502550 11.563255 13.873891 13.923479 0.000000 4.209797 2.185483 2.168544 8.966953 9.288892 7.550743 10.775965 5.002907 6.646532 7.308783 5.332557 6.143173 2.857678 3.885356 11.343633 11.762100 12.753184 13.127481 3.287929 13.587586 1.088114 3.245941 9.336436 9.694123 8.729386 9.118781 7.140641 8.212212 4.822359 6.264422 2.508247 3.679006 10.773916 11.545589 13.276123 13.909705 4.277218 0.000000 12.655966 14.229092 16.282729 6.195734 5.467756 7.685451 3.947192 10.504588 8.486443 8.492629 9.862696 9.864832 12.813341 11.986463 3.443868 3.443735 2.181922 2.182015 15.159078 1.095705 15.007111 16.369763 6.023192 6.031557 5.956034 5.957817 8.155687 8.167018 10.532367 10.575170 12.492242 12.736155 4.347622 4.347466 2.513380 2.513596 14.951434 14.671974 0.000000 4.992365 3.295033 2.177608 11.200684 11.952388 9.686727 13.451413 6.845882 8.992717 9.094335 7.600911 7.724073 4.686107 5.375373 14.187768 14.247651 15.578067 15.632504 2.238944 16.259927 3.217682 1.087334 11.575866 11.632989 11.682190 11.745659 9.663302 9.831223 7.262173 7.438219 5.362931 5.020811 13.747560 13.857667 16.195292 16.288229 2.797413 4.239007 17.343355 0.000000 C19H18N2O 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 0 272.2160999999998 AuxInfo=1/0/N:20,17,18,15,16,5,4,9,10,11,12,22,19,13,21,7,6,8,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:40O1NN2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s6;s6;s8s9;s8s10;s2;s1s8s13;s7;s7;s15;s16;s2;s17s18;s2s3;s3s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3588163 0.0709830 0.0691677 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= 10764 LenP2D= 34005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.55D-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= 234 234 234 234 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.977130021528 -918.081020655455 -0.103890633928 -918.174039912658 -0.093019257203 -917.617479198749 0.556560713910 -918.264370573981 -0.646891375232 -918.305341143950 -0.040970569969 -918.307927282234 -0.002586138284 -918.307969806174 -0.000042523940 -918.307997960629 -0.000028154454 -918.308018976801 -0.000021016172 -918.308018522470 0.000000454331 -918.308019274964 -0.000000752494 -918.308019301553 -0.000000026590 -918.308019338184 -0.000000036631 -918.308019339183 -0.000000000999 -918.308019339273 -0.000000000090 -918.308019339303 -0.000000000030 -918.308019339 17 9.136701244045e+02 -5.125156649955e+03 1.797807122235e+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=549589017. 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= 1.38D-14 1.00D-09 XBig12= 6.57D+02 1.34D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.98D+02 2.17D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.78D-01 6.50D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 5.93D-04 2.89D-03. 87 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.71D-08 2.60D-05. 11 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.07D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.68D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.055 -8.389 190.079 -16.212 6.341 123.965 565.408 -31.660 414.994 -49.513 26.944 220.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3126.100S 2017-05-18T07:36:36.000+02:00 -18.77132 -14.05853 -13.97676 -10.00766 -9.96881 -9.94284 -9.94217 -9.93850 -9.93756 -9.92954 -9.92850 -9.92701 -9.92373 -9.92345 -9.91922 -9.91641 -9.91384 -9.91375 -9.91248 -9.91242 -9.91223 -9.90535 -0.96966 -0.93063 -0.81258 -0.80630 -0.78587 -0.74523 -0.71407 -0.70106 -0.69180 -0.68096 -0.66751 -0.65452 -0.60473 -0.57340 -0.56385 -0.55314 -0.53791 -0.53208 -0.52833 -0.50953 -0.47942 -0.47438 -0.46673 -0.44558 -0.43581 -0.42851 -0.42018 -0.41605 -0.40586 -0.39708 -0.38902 -0.38657 -0.38300 -0.38116 -0.37476 -0.37446 -0.36359 -0.35965 -0.35335 -0.34806 -0.33508 -0.32734 -0.32550 -0.31815 -0.31392 -0.30235 -0.30118 -0.25238 -0.24520 -0.23737 -0.23318 -0.22482 -0.22093 -0.20377 -0.19660 -0.11115 -0.06219 -0.04564 -0.04533 -0.02208 -0.01325 0.02689 0.06020 0.06797 0.07490 0.07543 0.08217 0.09064 0.09861 0.10070 0.10939 0.11576 0.11936 0.12208 0.12410 0.12804 0.13526 0.13900 0.14277 0.14643 0.15008 0.15277 0.15920 0.16243 0.16311 0.17056 0.18217 0.18483 0.19928 0.20267 0.20695 0.21485 0.22026 0.23034 0.23638 0.24352 0.25484 0.25526 0.25743 0.26136 0.27830 0.28124 0.28780 0.28973 0.29686 0.30144 0.30638 0.31003 0.31565 0.31859 0.32579 0.32803 0.33019 0.33728 0.34484 0.35010 0.35167 0.35445 0.36300 0.36352 0.36624 0.37444 0.37677 0.38072 0.38698 0.39379 0.39538 0.39820 0.40548 0.40692 0.40898 0.41278 0.42197 0.42392 0.43395 0.43959 0.44394 0.44854 0.45906 0.46284 0.47198 0.48083 0.48825 0.50010 0.50418 0.51579 0.53902 0.54690 0.56619 0.58059 0.58298 0.60128 0.60362 0.60777 0.61663 0.62062 0.62231 0.63519 0.63955 0.64748 0.66390 0.68843 0.70068 0.73164 0.73543 0.75463 0.76378 0.76610 0.78555 0.79627 0.80267 0.82491 0.83419 0.86389 0.88530 0.89486 0.90305 0.90650 0.91199 0.91466 0.92209 0.94370 0.95965 0.98655 1.01232 1.01757 1.02651 1.03098 1.03836 1.06333 1.07104 1.08586 1.09407 1.12390 1.13823 1.14730 1.17500 1.18867 1.20793 1.21890 1.24401 1.25547 1.29343 1.30733 1.31920 1.37140 1.40165 1.43638 1.46344 1.48090 1.50260 1.66069 22.26980 22.34031 22.41469 22.46756 22.48704 22.52427 22.54606 22.55153 22.56165 22.57805 22.62431 22.63964 22.66082 22.66435 22.66787 22.67728 22.71449 22.76430 22.77125 31.45834 31.51728 41.52830 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 N N C 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 -0.191357 -0.104656 -0.096637 -0.587944 -0.583022 0.525367 0.514153 0.293023 -0.423986 -0.402085 -0.335644 -0.351329 -0.493087 0.118130 -0.408594 -0.401856 -0.226172 -0.227431 -0.159515 -0.240814 -0.213026 -0.322509 0.229653 0.230781 0.224476 0.226993 0.239476 0.241182 0.238677 0.277564 0.246402 0.257118 0.230096 0.230712 0.225546 0.225943 0.261350 0.253214 0.229834 0.249973 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 N N C C C C C C C C C C C C C C C C C C C -0.191357 -0.104656 -0.096637 -0.127509 -0.131552 0.525367 0.514153 0.293023 -0.184511 -0.160903 -0.096968 -0.073765 0.010432 0.118130 -0.178498 -0.171144 -0.000626 -0.001488 0.101836 -0.010980 0.040188 -0.072536 0.00000 2.95310385e+00 -6.55080008e-01 -1.08590208e+00 3.60054989e+02 -8.38933908e+00 1.90079334e+02 -1.62116405e+01 6.34136376e+00 1.23964889e+02 -12.0529 -4.7166 -0.7704 -0.0013 -0.0008 0.0007 8.3412 12.3764 19.7169 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 7.4494 12.0737 19.6870 21.1639 41.3833 42.9383 63.5505 74.4785 87.8783 126.9847 159.8781 225.8529 277.3142 289.8213 308.8400 323.6198 331.0613 366.3643 400.7583 403.4923 441.8037 471.2987 513.4622 550.7440 576.8084 609.6481 617.4999 626.1300 632.4528 651.0175 704.1967 713.4262 721.9957 740.8735 759.1684 762.3141 786.9909 789.1600 806.0481 821.0855 843.0544 850.6255 854.0157 871.0353 878.9449 918.5480 948.6830 970.2178 974.3299 976.5099 988.5353 990.1061 992.6143 997.5606 1003.5919 1010.3727 1015.9315 1026.3866 1057.2409 1076.1049 1108.3371 1115.0814 1146.9277 1168.7326 1172.8146 1186.6827 1190.3040 1215.3671 1221.2587 1223.3563 1231.4107 1266.5963 1269.7844 1271.2629 1309.0210 1318.6198 1320.8317 1327.3646 1348.3924 1363.4477 1381.5968 1383.1858 1413.6126 1435.5244 1440.4746 1463.0604 1474.4098 1483.1239 1483.9338 1488.5543 1502.2822 1564.8838 1593.3308 1603.0725 1613.9477 1623.5383 2984.2198 2989.0676 2998.6502 3038.4634 3048.7033 3065.4123 3112.6631 3113.8004 3121.9854 3126.4233 3131.8422 3143.6666 3147.1630 3158.8532 3162.8186 3225.4098 3226.9698 3256.3621 3.6973 5.2401 4.8032 5.0109 3.3239 5.5689 4.1561 4.4320 5.3119 6.2141 5.2635 5.1313 4.1726 4.0970 4.3585 2.5315 2.8362 3.0515 2.8272 2.8163 4.8953 3.8788 3.1400 5.2157 2.6622 3.5749 6.3612 3.9031 6.8382 3.2950 2.0220 3.1164 1.3139 3.9485 1.8816 1.4812 1.2404 4.2371 4.2508 1.8992 1.4355 1.6974 1.2471 1.7360 6.1553 1.5202 1.9507 3.5190 1.8008 1.4008 1.8437 5.9104 1.9376 1.8174 1.5387 3.1843 2.8055 2.1880 1.7368 1.5320 1.8059 1.3436 1.1307 1.4481 1.0519 1.1120 1.1886 2.5521 2.7421 1.6942 2.0826 1.2372 1.4387 1.8815 1.4734 1.3819 1.4385 1.2559 3.9785 3.3240 5.9656 5.8443 3.4011 1.7221 2.1748 1.8040 1.1522 3.4517 2.1787 1.1028 2.4485 6.8220 6.0434 7.7723 6.1771 7.2139 1.0621 1.0590 1.0596 1.1015 1.0979 1.1050 1.0881 1.0868 1.0877 1.0892 1.0901 1.0956 1.0957 1.0956 1.1014 1.0957 1.0933 1.1095 0.0001 0.0005 0.0011 0.0013 0.0034 0.0060 0.0099 0.0145 0.0242 0.0590 0.0793 0.1542 0.1891 0.2028 0.2449 0.1562 0.1832 0.2413 0.2675 0.2701 0.5630 0.5076 0.4878 0.9321 0.5219 0.7828 1.4291 0.9016 1.6116 0.8228 0.5908 0.9345 0.4035 1.2769 0.6389 0.5071 0.4526 1.5547 1.6272 0.7544 0.6011 0.7236 0.5359 0.7760 2.8017 0.7557 1.0344 1.9517 1.0072 0.7870 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