Gaussian 09 GINC-KIMIK2023 CBGUSER 000269055 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:22,20,19,17,18,16,15,13,14,12,11,9,21,10,6,5,4,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s7;s3s8;s6;s4;s10s11;s5;s7;s6;s10;s13;s14s17;s15;s16s19;s1s2;s21;s9;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21179.inp" -scrdir="/scratch/" chk=000269055.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 12 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 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 21 8 21 30 4 6 9 5 11 7 13 10 15 8 14 9 23 12 16 12 24 25 17 26 18 27 19 28 20 29 18 31 32 20 33 34 22 35 36 37 1.2137 1.4309 1.4147 1.0251 1.4027 1.4529 1.4331 1.4504 1.4398 1.4167 1.4276 1.4155 1.4255 1.4586 1.4247 1.3704 1.1005 1.4401 1.4252 1.3615 1.0923 1.0889 1.3761 1.0925 1.377 1.091 1.3771 1.0946 1.3771 1.0885 1.4174 1.0892 1.0884 1.4189 1.0887 1.0888 1.5043 1.0978 1.1041 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 21 4 4 6 3 3 5 4 4 7 3 3 10 5 5 8 2 2 7 3 3 8 6 6 12 4 4 12 10 10 11 5 5 17 7 7 18 6 6 19 10 10 20 13 13 18 14 14 17 15 15 20 16 16 19 1 1 2 21 21 21 35 35 36 2 2 2 3 3 3 4 4 4 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 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 22 22 22 21 30 30 6 9 9 5 11 11 7 13 13 10 15 15 8 14 14 7 9 9 8 23 23 12 16 16 12 24 24 11 25 25 17 26 26 18 27 27 19 28 28 20 29 29 18 31 31 17 32 32 20 33 33 19 34 34 2 22 22 35 36 37 36 37 37 126.2339 115.5278 118.2383 119.9357 119.6807 120.3837 119.625 119.2483 121.1266 120.3121 121.1315 118.5564 119.3189 122.0422 118.6389 118.4262 119.0746 122.4992 117.5155 121.9814 120.5031 121.453 117.8341 120.7129 119.4369 119.6873 120.8758 121.3762 118.1333 120.4905 120.684 118.2117 121.1043 121.295 118.5896 120.1154 121.1914 119.396 119.4126 120.8565 118.7599 120.3835 120.4014 118.8944 120.7041 120.0254 120.7687 119.2058 119.8572 120.8681 119.2747 120.2699 120.5978 119.1322 120.1459 120.7702 119.0839 122.886 123.6857 113.4283 112.6594 109.5478 112.6586 106.6915 108.2528 106.6911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 30 30 8 8 30 30 6 6 9 9 4 4 9 9 4 4 6 6 3 3 11 11 3 3 5 5 4 4 13 13 4 4 7 7 3 3 15 15 3 3 10 10 5 5 14 14 5 5 8 8 2 2 7 7 6 6 16 16 6 6 12 12 4 4 24 24 5 5 26 26 7 7 27 27 6 6 28 28 10 10 29 29 13 13 31 31 15 15 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 8 8 8 8 21 21 21 21 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 10 10 10 10 15 15 15 15 8 8 8 8 14 14 14 14 9 9 9 9 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 22 22 7 9 7 9 1 22 1 22 5 11 5 11 10 15 10 15 8 23 8 23 7 13 7 13 12 24 12 24 8 14 8 14 17 26 17 26 12 16 12 16 19 28 19 28 2 9 2 9 18 27 18 27 3 23 3 23 11 25 11 25 20 29 20 29 10 25 10 25 18 31 18 31 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 34 35 36 37 35 36 37 -179.9756 0.0259 0.0209 -179.9775 -0.0052 179.9955 179.9982 -0.001 -179.9979 0.0019 0.0028 -179.9974 -0.002 179.9977 179.9973 -0.003 -0.0017 179.999 179.9991 -0.0003 -0.001 179.9982 179.9992 -0.0016 -0.0007 179.9992 179.9992 -0.001 -0.0019 179.9975 179.9988 -0.0017 -179.9982 0.0017 0.001 -179.9991 0.0008 -179.9995 -179.9989 0.0008 179.9996 -0.0007 -0.0007 179.999 -179.9954 0.0031 0.0052 -179.9964 0.0012 -179.9982 -179.9994 0.0012 179.9971 -0.0036 -0.0013 179.998 0.0004 -179.9997 -179.9993 0.0006 -0.0004 179.9996 179.9993 -0.0006 -0.0005 179.9996 179.9997 -0.0002 0.0002 -179.9999 -179.9997 0.0001 0.0001 -179.9998 179.9995 -0.0004 0.0001 179.9999 -179.9996 0.0003 -0.0002 179.9999 179.9998 -0.0001 -0.0008 179.9991 179.9994 -0.0008 0.0004 -179.9998 -179.9995 0.0004 118.5928 0.0048 -118.5821 -61.4079 -179.9959 61.4172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 214 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11588 LenP2D= 37416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.18D-05 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00709 0.01032 0.01283 0.01389 0.01498 0.01542 0.01568 0.01625 0.01644 0.01681 0.01683 0.01708 0.01726 0.01747 0.01754 0.01935 0.01958 0.01967 0.01976 0.01990 0.02016 0.02024 0.02063 0.02072 0.02108 0.02115 0.02129 0.02156 0.02162 0.02224 0.02248 0.02252 0.07052 0.07479 0.13504 0.15093 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16097 0.16160 0.21889 0.21999 0.22045 0.22441 0.22666 0.22925 0.23080 0.23687 0.24443 0.24649 0.24788 0.24950 0.25000 0.25081 0.26169 0.31038 0.33129 0.33674 0.33864 0.33924 0.34340 0.34491 0.34544 0.34617 0.34848 0.34908 0.34948 0.34958 0.34974 0.34999 0.35408 0.35985 0.36406 0.37401 0.38206 0.38707 0.38832 0.39395 0.39492 0.39755 0.40279 0.41665 0.41814 0.42529 0.42566 0.43443 0.43606 0.45505 0.47778 0.47882 0.48627 0.49173 0.50453 0.51110 0.63659 0.87699 RFO step: Lambda=-1.91421729D-06. 1 2 3 0.00146020 0.00000113 0.00000000 0.00000086 0.00000015 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.39223 2.68887 2.64551 1.92807 2.70644 2.76686 2.71091 2.76314 2.72391 2.73228 2.70593 2.72834 2.70563 2.75521 2.70675 2.63104 2.05704 2.72012 2.70314 2.61737 2.06547 2.07197 2.64292 2.06548 2.64274 2.07255 2.64685 2.06649 2.64202 2.07236 2.68767 2.06948 2.06949 2.69493 2.07021 2.07012 2.89242 2.09000 2.07702 2.09000 2.25492 2.02423 2.00404 2.09498 2.08721 2.10100 2.08015 2.07520 2.12783 2.10050 2.12428 2.05840 2.07943 2.14716 2.05660 2.06740 2.07467 2.14111 2.05954 2.12114 2.10250 2.12860 2.10719 2.04739 2.08060 2.09383 2.10876 2.12151 2.09349 2.06818 2.11465 2.06964 2.09890 2.13052 2.08812 2.06455 2.12425 2.11626 2.04268 2.11678 2.09834 2.06806 2.10915 2.07165 2.10239 2.09155 2.09647 2.09517 2.08698 2.09735 2.09886 2.10392 2.08900 2.09026 2.08609 2.10284 2.09425 2.16659 2.13796 1.97864 1.94273 1.89397 1.94272 1.89732 1.88885 1.89731 -3.14146 0.00015 0.00017 -3.14140 0.00002 -3.14157 3.14157 -0.00002 -3.14157 0.00002 0.00004 -3.14155 -0.00002 3.14157 3.14155 -0.00004 -0.00002 3.14156 3.14159 -0.00002 -0.00001 3.14157 3.14158 -0.00002 -0.00001 3.14158 3.14158 -0.00002 -0.00004 3.14155 3.14157 -0.00003 -3.14157 0.00001 0.00001 -3.14159 0.00001 -3.14159 -3.14159 0.00001 3.14159 -0.00001 -0.00001 3.14158 -3.14152 0.00006 0.00008 -3.14153 0.00003 -3.14152 -3.14157 0.00007 3.14155 -0.00003 -0.00003 3.14158 0.00001 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00002 -3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14155 -0.00004 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14156 3.14159 -0.00002 0.00000 -3.14159 -3.14159 0.00000 2.08726 0.00009 -2.08707 -1.05434 -3.14151 1.05452 -0.00006 0.00033 -0.00039 -0.00005 -0.00017 -0.00021 -0.00004 -0.00017 0.00004 0.00003 -0.00007 -0.00005 -0.00010 0.00021 0.00006 -0.00014 0.00009 0.00013 -0.00003 -0.00013 0.00005 -0.00002 -0.00005 0.00005 -0.00003 -0.00003 -0.00005 0.00008 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 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0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 0.00001 0.00050 -0.00048 0.00000 0.00048 2.39212 2.68997 2.64451 1.92798 2.70595 2.76640 2.71085 2.76274 2.72404 2.73230 2.70576 2.72817 2.70538 2.75576 2.70685 2.63075 2.05726 2.72040 2.70304 2.61703 2.06559 2.07188 2.64278 2.06557 2.64260 2.07240 2.64669 2.06668 2.64198 2.07224 2.68757 2.06938 2.06940 2.69492 2.07010 2.07006 2.89154 2.08985 2.07715 2.08986 2.25459 2.02331 2.00528 2.09495 2.08742 2.10082 2.08034 2.07519 2.12766 2.10047 2.12401 2.05870 2.07971 2.14638 2.05710 2.06714 2.07435 2.14169 2.05969 2.12079 2.10270 2.12831 2.10716 2.04772 2.08040 2.09346 2.10933 2.12163 2.09313 2.06842 2.11449 2.06993 2.09876 2.13037 2.08801 2.06480 2.12434 2.11596 2.04289 2.11666 2.09786 2.06867 2.10911 2.07183 2.10225 2.09160 2.09622 2.09537 2.08700 2.09717 2.09901 2.10368 2.08891 2.09060 2.08637 2.10247 2.09435 2.16653 2.13693 1.97973 1.94366 1.89322 1.94366 1.89686 1.88860 1.89685 -3.14150 0.00010 0.00013 -3.14146 -0.00001 -3.14158 3.14155 -0.00002 -3.14157 0.00002 0.00004 -3.14156 -0.00002 3.14157 3.14156 -0.00003 -0.00002 3.14158 3.14159 0.00000 -0.00001 3.14157 3.14159 -0.00002 -0.00001 3.14158 3.14158 -0.00002 -0.00004 3.14156 3.14157 -0.00002 -3.14157 0.00001 0.00001 3.14159 0.00001 -3.14159 -3.14159 0.00001 3.14159 -0.00001 -0.00001 3.14158 -3.14153 0.00005 0.00006 -3.14154 0.00002 -3.14154 -3.14157 0.00006 3.14156 -0.00004 -0.00002 3.14156 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14155 -0.00003 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14157 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 2.08679 0.00010 -2.08658 -1.05482 -3.14151 1.05500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000071 0.009477 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.881556e-06 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 21 8 21 30 4 6 9 5 11 7 13 10 15 8 14 9 23 12 16 12 24 25 17 26 18 27 19 28 20 29 18 31 32 20 33 34 22 35 36 37 1.2659 1.4229 1.3999 1.0203 1.4322 1.4642 1.4345 1.4622 1.4414 1.4459 1.4319 1.4438 1.4318 1.458 1.4323 1.3923 1.0885 1.4394 1.4304 1.3851 1.093 1.0964 1.3986 1.093 1.3985 1.0967 1.4007 1.0935 1.3981 1.0966 1.4223 1.0951 1.0951 1.4261 1.0955 1.0955 1.5306 1.106 1.0991 1.106 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-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 8 8 21 4 4 6 3 3 5 4 4 7 3 3 10 5 5 8 2 2 7 3 3 8 6 6 12 4 4 12 10 10 11 5 5 17 7 7 18 6 6 19 10 10 20 13 13 18 14 14 17 15 15 20 16 16 19 1 1 2 21 21 21 35 35 36 2 2 2 3 3 3 4 4 4 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 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 22 22 22 21 30 30 6 9 9 5 11 11 7 13 13 10 15 15 8 14 14 7 9 9 8 23 23 12 16 16 12 24 24 11 25 25 17 26 26 18 27 27 19 28 28 20 29 29 18 31 31 17 32 32 20 33 33 19 34 34 2 22 22 35 36 37 36 37 37 129.1972 115.9797 114.8231 120.0337 119.5881 120.3783 119.1841 118.9004 121.9156 120.3499 121.7124 117.9377 119.1427 123.0231 117.8342 118.4535 118.8699 122.6766 118.003 121.5326 120.4644 121.9601 120.7334 117.3066 119.2093 119.9675 120.8232 121.5537 119.9482 118.4981 121.1603 118.5817 120.258 122.07 119.6402 118.2898 121.7106 121.2525 117.0369 121.2828 120.2263 118.4909 120.8455 118.6967 120.4578 119.8368 120.1188 120.0444 119.5749 120.1695 120.2556 120.546 119.6907 119.7633 119.524 120.4841 119.9919 124.1364 122.4959 113.3676 111.31 108.5163 111.3097 108.7084 108.2231 108.708 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 21 21 30 30 8 8 30 30 6 6 9 9 4 4 9 9 4 4 6 6 3 3 11 11 3 3 5 5 4 4 13 13 4 4 7 7 3 3 15 15 3 3 10 10 5 5 14 14 5 5 8 8 2 2 7 7 6 6 16 16 6 6 12 12 4 4 24 24 5 5 26 26 7 7 27 27 6 6 28 28 10 10 29 29 13 13 31 31 15 15 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 8 8 8 8 21 21 21 21 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 10 10 10 10 15 15 15 15 8 8 8 8 14 14 14 14 9 9 9 9 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 22 7 9 7 9 1 22 1 22 5 11 5 11 10 15 10 15 8 23 8 23 7 13 7 13 12 24 12 24 8 14 8 14 17 26 17 26 12 16 12 16 19 28 19 28 2 9 2 9 18 27 18 27 3 23 3 23 11 25 11 25 20 29 20 29 10 25 10 25 18 31 18 31 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 34 35 36 37 35 36 -179.9923 0.0085 0.01 -179.9891 0.0009 -179.9989 179.9986 -0.0012 -179.9986 0.0014 0.0025 -179.9975 -0.0012 179.9987 179.9977 -0.0023 -0.0013 179.9979 179.9998 -0.001 -0.0007 179.9987 179.9993 -0.0013 -0.0007 179.9991 179.9993 -0.0009 -0.0021 179.9976 179.9984 -0.0018 -179.9989 0.0007 0.0006 180.0002 0.0003 -179.9997 -179.9996 0.0004 179.9998 -0.0004 -0.0003 179.9995 -179.9958 0.0033 0.0044 -179.9964 0.0017 -179.9957 -179.9986 0.004 179.9974 -0.0018 -0.0017 179.9991 0.0004 -179.9997 -179.9996 0.0003 -0.0002 179.9999 179.9999 -0.0001 -0.0002 179.9999 180.0 0.0001 0.0009 -179.9999 -179.9987 0.0006 -0.0002 -179.9996 179.9973 -0.0021 0.0 180.0 -179.9998 0.0002 -0.0001 -180.0 179.9999 0.0 -0.001 179.9983 179.9997 -0.001 0.0002 -179.9999 -179.9997 0.0002 119.5911 0.0049 -119.5805 -60.4091 -179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:22,20,19,17,18,16,15,13,14,12,11,9,21,10,6,5,4,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s7;s3s8;s6;s4;s10s11;s5;s7;s6;s10;s13;s14s17;s15;s16s19;s1s2;s21;s9;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310635 0.000000 4.149067 3.769236 0.000000 5.234355 4.273769 1.402723 0.000000 5.319941 3.759213 2.466269 1.450351 0.000000 4.741291 4.953962 1.452902 2.472369 3.800242 0.000000 4.362093 2.470540 2.858765 2.486878 1.416686 4.311645 0.000000 2.922584 1.430904 2.445680 2.843204 2.470210 3.765625 1.458629 0.000000 2.791651 2.450013 1.433129 2.452007 2.829342 2.504213 2.456569 1.370379 0.000000 6.155245 6.215123 2.475611 2.846087 4.296437 1.415499 5.159280 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0.19531 0.22774 0.20763 0.50368 0.20302 0.52161 0.25960 0.51938 0.24116 0.52060 0.25400 0.52613 0.28127 0.51869 0.24166 0.52023 0.23442 0.49815 0.19943 0.51877 0.24625 0.51930 0.24604 0.51916 0.24725 0.51957 0.24946 0.50775 0.24929 0.50360 0.23111 0.50774 0.24929 3.3562 -1.0347 -0.0006 3.5120 -96.7151 -116.7300 -134.9786 8.2143 -0.0007 -0.0086 19.4261 -0.5888 -18.8373 8.2143 -0.0007 -0.0086 21.0742 -59.7422 0.0338 24.6884 29.2833 0.0002 3.0035 6.0911 0.0183 -0.0114 -5205.1467 -3463.4788 -153.2599 -23.6760 -0.1906 -26.6616 0.3124 -0.3212 0.4702 -1308.5468 -1126.5359 -669.5239 0.0240 -0.0708 -3.5175 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 0 270.22009999999983 AuxInfo=1/0/N:22,20,19,17,18,16,15,13,14,12,11,9,21,10,6,5,4,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s7;s3s8;s6;s4;s10s11;s5;s7;s6;s10;s13;s14s17;s15;s16s19;s1s2;s21;s9;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356137 0.000000 4.252048 3.780201 0.000000 5.361440 4.302186 1.432188 0.000000 5.434956 3.783147 2.496282 1.462188 0.000000 4.841153 4.971298 1.464158 2.508785 3.841295 0.000000 4.445697 2.469505 2.891113 2.522887 1.445862 4.355177 0.000000 3.010086 1.422891 2.472015 2.879400 2.494997 3.801908 1.457993 0.000000 2.894420 2.456669 1.434550 2.477499 2.853648 2.515168 2.474386 1.392288 0.000000 6.283599 6.257861 2.507417 2.884156 4.346317 1.443775 5.222778 4.979283 3.822410 0.000000 6.677930 5.743149 2.474728 1.441429 2.538543 2.861643 3.851989 4.320264 3.787667 2.460385 0.000000 7.055671 6.551861 2.859329 2.466894 3.808199 2.486918 4.989776 5.158581 4.293788 1.439424 1.385051 0.000000 6.790583 4.935444 3.818444 2.527753 1.431915 5.036012 2.465941 3.793499 4.285015 5.247514 2.976926 4.361946 0.000000 5.204019 2.899827 4.323164 3.821484 2.478300 5.787305 1.432348 2.536208 3.796670 6.616422 5.016808 6.260623 2.808322 0.000000 4.429543 5.238091 2.545307 3.837232 5.041369 1.431759 5.264710 4.362307 2.970128 2.462676 4.292199 3.779640 6.334150 6.671990 0.000000 7.147678 7.459925 3.819013 4.314574 5.776748 2.488746 6.621652 6.260993 5.003474 1.430442 3.764585 2.495625 6.646174 8.027600 2.826930 0.000000 7.286427 5.151420 4.972749 3.816025 2.476492 6.293206 2.853389 4.311119 5.142975 6.616368 4.375469 5.760504 1.398574 2.437603 7.517853 8.025748 0.000000 6.593734 4.298304 5.179674 4.328732 2.866544 6.614096 2.472477 3.817229 4.946824 7.212831 5.236306 6.589195 2.440924 1.398477 7.666230 8.643271 1.422251 0.000000 5.584515 6.611547 3.823971 4.976962 6.289416 2.468690 6.630169 5.762872 4.370631 2.834309 5.126504 4.273724 7.504534 8.047760 1.400655 2.439972 8.753948 8.996757 0.000000 6.863683 7.616906 4.332564 5.177339 6.607185 2.868901 7.223631 6.592258 5.228846 2.460006 4.920133 3.776044 7.645857 8.655468 2.454775 1.398095 8.984693 9.438807 1.426093 0.000000 1.265915 1.399942 4.471711 5.307888 5.037603 5.381530 3.818462 2.549954 3.037493 6.782815 6.718474 7.330179 6.272926 4.284841 5.269346 7.818225 6.549085 5.681517 6.538881 7.723113 0.000000 2.455040 2.449969 5.966443 6.697041 6.228990 6.911967 4.873901 3.838667 4.538156 8.309974 8.129106 8.817012 7.325176 4.942222 6.762351 9.346421 7.355629 6.270446 7.992660 9.216697 1.530605 0.000000 2.117088 2.647219 2.199752 3.469343 3.941830 2.750838 3.444907 2.124598 1.088540 4.185220 4.670758 4.946915 5.372807 4.657890 2.636997 5.145379 6.197089 5.898701 3.980342 5.073542 2.679748 4.203392 0.000000 7.562119 6.378386 3.467303 2.201224 2.775711 3.954482 4.213109 4.975920 4.673579 3.440342 1.093002 2.134862 2.645446 5.151064 5.384605 4.629290 3.977751 5.072373 6.184963 5.875272 7.474451 8.814254 5.629517 0.000000 8.140581 7.632403 3.955766 3.460966 4.693427 3.473166 5.966097 6.230364 5.390229 2.187287 2.156620 1.096442 5.009431 7.170866 4.647501 2.709963 6.387240 7.358645 4.896221 4.103652 8.426498 9.911624 6.027562 2.459083 0.000000 7.619164 5.913539 4.178239 2.756781 2.189311 5.171647 3.461624 4.679072 4.936727 5.075991 2.631831 3.956801 1.093006 3.901064 6.559870 6.395544 2.144673 3.421937 7.597301 7.532802 7.209907 8.335096 6.015305 1.937513 4.396440 0.000000 4.941265 2.591724 4.994669 4.726477 3.484763 6.437871 2.210088 2.803517 4.186417 7.409022 6.005467 7.191610 3.904253 1.096744 7.151002 8.789447 3.414057 2.133772 8.549213 9.293187 3.848187 4.197041 4.862243 6.212718 8.145464 4.996622 0.000000 3.442169 4.591841 2.794540 4.215575 5.194278 2.195940 5.111137 3.972941 2.649779 3.462932 4.961178 4.675729 6.579123 6.445372 1.093542 3.920062 7.634222 7.578054 2.149173 3.435114 4.398743 5.843604 1.951853 6.044016 5.618782 6.970323 6.765733 0.000000 8.219215 8.413704 4.686266 4.931816 6.373320 3.474019 7.366449 7.156898 5.962748 2.180660 4.089351 2.708479 7.061894 8.734912 3.923512 1.096645 8.459824 9.218486 3.440625 2.170642 8.848171 10.378607 6.188960 4.761343 2.459293 6.648641 9.566101 5.016702 0.000000 3.215715 1.020291 4.553293 4.828760 4.018352 5.842681 2.581059 2.082669 3.343032 7.059534 6.255522 7.203641 4.945115 2.460600 6.214399 8.320781 4.877236 3.805531 7.598531 8.559475 2.049421 2.482028 3.654260 6.754130 8.257898 5.997209 1.820703 5.603764 9.234824 0.000000 8.379094 6.221742 5.943519 4.692820 3.464654 7.199623 3.948508 5.406199 6.210571 7.376556 5.010726 6.377185 2.166195 3.429829 8.478288 8.752500 1.095121 2.186713 9.668303 9.796936 7.621372 8.371910 7.273788 4.403655 6.862582 2.466156 4.311266 8.656579 9.083315 5.889993 0.000000 7.289604 4.939904 6.247878 5.423856 3.961668 7.691533 3.462348 4.700757 5.919983 8.307949 6.306434 7.668326 3.433674 2.166653 8.709276 9.738390 2.188985 1.095125 10.054328 10.525555 6.265192 6.622088 6.818232 6.079023 8.411942 4.323378 2.447569 8.567111 10.308593 4.264119 2.522334 0.000000 5.682364 7.055612 4.706552 5.952818 7.200872 3.456940 7.397013 6.385377 5.014624 3.929818 6.197208 5.369233 8.470572 8.785727 2.163802 3.430443 9.676756 9.819787 1.095510 2.187462 6.768376 8.135984 4.416390 7.264345 5.974463 8.624195 9.188711 2.464939 4.344997 8.068570 10.624653 10.853324 0.000000 7.771246 8.661242 5.428023 6.245886 7.685351 3.964310 8.319088 7.671097 6.299078 3.455358 5.893104 4.663171 8.689203 9.750902 3.443309 2.169935 10.041502 10.525260 2.189890 1.095459 8.695639 10.166925 6.080271 6.793866 4.805304 8.522079 10.384480 4.330464 2.509715 9.617213 10.828931 11.613640 2.517521 0.000000 3.180253 2.755821 6.356392 6.965963 6.371654 7.379941 4.984893 4.127114 4.967489 8.742738 8.396728 9.161963 7.366217 4.865702 7.322808 9.827072 7.274036 6.118617 8.577298 9.762578 2.190053 1.105980 4.752547 9.015062 10.246063 8.400550 4.034427 6.447751 10.836378 2.536150 8.247366 6.369117 8.762076 10.729934 0.000000 2.559881 3.368273 6.573807 7.456951 7.134916 7.348188 5.835056 4.673645 5.143120 8.780866 8.864229 9.430525 8.300004 6.009596 6.987724 9.699519 8.405159 7.353151 8.107466 9.413603 2.149257 1.099111 4.597410 9.621953 10.526228 9.280884 5.292687 5.981781 10.764383 3.551582 9.435506 7.720872 8.102251 10.297355 1.791939 0.000000 3.180194 2.755892 6.356330 6.965965 6.371749 7.379814 4.985044 4.127165 4.967427 8.742613 8.396706 9.161885 7.366363 4.865996 7.322629 9.826906 7.274269 6.118926 8.577084 9.762373 2.190049 1.105981 4.752406 9.015073 10.245980 8.400667 4.034845 6.447566 10.836216 2.536261 8.247613 6.369496 8.761834 10.729708 1.792042 1.791935 0.000000 0.3769587 0.2250355 0.1410407 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 13203 NPrTT= 68403 LenC2= 11555 LenP2D= 37207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.86D-05 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -899.603444814860 -899.605893518636 -0.002448703776 -899.820972903337 -0.215079384701 -899.830937605367 -0.009964702031 -899.940250186809 -0.109312581442 -899.954812011213 -0.014561824404 -899.955525197800 -0.000713186587 -899.955889231296 -0.000364033496 -899.955903152835 -0.000013921539 -899.955904324173 -0.000001171339 -899.955945430955 -0.000041106782 -899.955945707784 -0.000000276828 -899.955945626907 0.000000080877 -899.955945805165 -0.000000178258 -899.955945808893 -0.000000003728 -899.955945809152 -0.000000000259 -899.955945809196 -0.000000000044 -899.955945809208 -0.000000000012 -899.955945809 18 8.962806386217e+02 -5.319830753290e+03 1.910198074830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32041279e+00 -4.07093075e-01 -2.17558293e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 6 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 -0.066611483 0.029809347 0.000010833 -0.003450831 -0.002789106 0.000003476 -0.000323199 0.011639458 -0.000002589 0.000758224 -0.015805137 0.000004654 -0.007789456 -0.010470933 0.000001448 0.008982440 0.010440733 -0.000002079 0.004114157 0.013463412 -0.000003134 0.022389339 0.004422071 -0.000003555 -0.024866363 0.009218499 -0.000004335 -0.008136501 -0.013233353 0.000002812 0.019426091 -0.004692810 0.000003375 -0.017110053 0.004279476 -0.000003211 -0.015256883 0.000979877 -0.000002603 -0.004321635 0.014434062 -0.000007272 0.016754985 0.001829893 0.000000575 0.004354123 -0.011561021 0.000003354 0.012974906 -0.006839427 0.000003547 0.009082129 -0.010790000 0.000003998 -0.012338816 0.006237793 -0.000002531 -0.009889450 0.010710745 -0.000003806 0.059570329 -0.036740607 -0.000010601 0.008098514 0.017012803 -0.000002698 0.009806725 -0.008000412 0.000003169 -0.004070308 -0.001225352 -0.000000213 -0.002920192 -0.004072456 0.000000896 0.003088433 -0.001602849 0.000001297 0.005520198 -0.000610950 0.000003163 -0.003946659 0.001112712 -0.000000356 -0.003189177 -0.004273930 0.000000868 -0.004162559 0.005865033 0.000000964 0.000793643 -0.004063160 0.000001492 0.004778886 0.000167323 0.000000740 -0.000928897 0.004548814 -0.000001148 -0.004822018 0.000041814 -0.000000363 0.002839232 -0.003422499 0.003813622 -0.002034670 -0.002597634 0.000000444 0.002836795 -0.003422231 -0.003814230 0.066611483 0.011984136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -899.966817806193 -899.966862377974 -0.000044571781 -899.966850960997 0.000011416977 -899.966865095226 -0.000014134229 -899.967028989076 -0.000163893850 -899.967029292217 -0.000000303141 -899.967029243079 0.000000049138 -899.967029407428 -0.000000164349 -899.967029427713 -0.000000020285 -899.967029428211 -0.000000000498 -899.967029428318 -0.000000000107 -899.967029428322 -0.000000000004 -899.967029428 12 8.953829981036e+02 -5.286131421859e+03 1.893821945676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13252 0.85920 0.97319 0.86362 1.08804 1.27588 1.01440 0.25220 0.40954 0.38901 1.15914 0.83112 0.82219 0.74947 0.98908 0.97261 1.16071 0.18440 0.09279 0.48428 1.17433 0.81368 0.74769 0.50170 0.91657 0.92136 0.76976 -0.13203 -0.34465 0.22304 1.17431 0.81375 0.74732 0.48684 0.90805 0.91980 0.78508 -0.07579 -0.21209 0.21776 1.17434 0.81373 0.74918 0.48839 0.91454 0.91546 0.77353 -0.11998 -0.14209 0.21842 1.17433 0.81372 0.74871 0.49424 0.90973 0.92057 0.77492 -0.07172 -0.07187 0.22110 1.17430 0.81378 0.74614 0.50516 0.91753 0.90501 0.79408 -0.16597 -0.14251 0.21875 1.17433 0.81385 0.75596 0.34142 0.91310 0.85050 0.81806 0.01216 -0.19038 0.21005 1.17426 0.81384 0.74142 0.61834 0.90725 0.97200 0.76925 0.32457 0.18924 0.23939 1.17435 0.81379 0.75488 0.45271 0.92342 0.91816 0.76792 -0.19096 -0.27349 0.20608 1.17434 0.81396 0.74737 0.55937 0.92859 0.93261 0.76361 0.09418 0.15311 0.25149 1.17436 0.81395 0.74872 0.57122 0.93773 0.91969 0.76001 0.23272 0.11630 0.25356 1.17436 0.81397 0.75107 0.55646 0.93539 0.92774 0.75543 0.09435 0.12216 0.24531 1.17434 0.81401 0.74798 0.53770 0.91503 0.93027 0.77854 0.03694 0.15879 0.27024 1.17436 0.81398 0.75170 0.55264 0.93472 0.92960 0.75333 0.03854 0.13490 0.24048 1.17437 0.81398 0.75181 0.55981 0.91733 0.93879 0.75891 0.09119 0.18609 0.25365 1.17440 0.81409 0.75290 0.53861 0.92008 0.93409 0.75538 0.00894 0.12472 0.24590 1.17440 0.81410 0.75244 0.54800 0.93964 0.91413 0.75457 0.14936 -0.00068 0.24068 1.17441 0.81409 0.75265 0.54271 0.91976 0.93345 0.75224 0.01131 0.11849 0.24832 1.17441 0.81413 0.75389 0.53997 0.93844 0.91615 0.75181 0.14501 -0.02806 0.24612 1.17457 0.81418 0.79314 0.24477 0.89301 0.84440 0.73045 0.02640 0.10105 0.16246 1.17419 0.81429 0.72459 0.72765 0.88830 0.92590 0.92494 0.18643 0.23500 0.20198 0.50781 0.19048 0.52016 0.25714 0.51602 0.24944 0.51968 0.25232 0.52249 0.28476 0.51800 0.23837 0.51659 0.24184 0.50051 0.18948 0.51589 0.25236 0.51618 0.25276 0.51598 0.25466 0.51616 0.25526 0.50512 0.25745 0.50496 0.22478 0.50512 0.25745 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N C 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 -0.257592 -0.445790 0.408554 0.234964 0.214479 0.086262 0.233734 0.300946 -0.749562 0.453145 -0.418630 -0.528269 -0.376230 -0.363840 -0.324243 -0.445943 -0.269110 -0.286650 -0.267417 -0.251860 0.215565 -0.803282 0.301712 0.222695 0.234542 0.227999 0.192745 0.243631 0.241570 0.310003 0.231746 0.231055 0.229361 0.228585 0.237430 0.270260 0.237437 0.00000 1.32207626e+00 -6.00146146e-01 5.02138848e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3604 -1.5254 0.0001 3.6904 -95.2266 -118.9640 -135.7837 7.9183 0.0007 -0.0054 21.4315 -2.3059 -19.1256 7.9183 0.0007 -0.0054 23.0341 -78.5774 0.0352 21.5511 29.1434 0.0024 3.9502 5.2520 0.0283 -0.0093 -5324.1066 -3559.9003 -155.2327 -32.8111 -0.1634 -56.5257 0.3739 -0.3210 0.4857 -1338.2429 -1163.8631 -681.2066 0.0335 -0.0650 -6.9801 0 -899.9670294 9.929E-9 1.167E-4 15.9337883,-1.714369,-14.2194194,5.8870426,0.0004854,-0.0040088 C01 [X(C20H15N1O1)] 1.3220763 -0.6001461 0.0000502 @ 0.000082177 0.000019048 -0.000000399 0.000169150 0.000809368 -0.000000143 -0.000028016 -0.000079622 0.000000087 0.000098859 0.000169391 -0.000000157 -0.000054005 -0.000057983 -0.000000365 -0.000019303 -0.000058368 -0.000000014 0.000091499 -0.000011122 0.000000194 -0.000451409 -0.000235676 -0.000000181 0.000123032 0.000048575 -0.000000322 -0.000051197 0.000056782 0.000000021 -0.000203066 0.000008204 0.000000168 0.000161389 -0.000110647 -0.000000052 -0.000018079 -0.000009289 -0.000000094 0.000105950 -0.000130875 0.000000380 0.000003363 -0.000012834 -0.000000107 0.000006776 0.000000483 -0.000000006 -0.000006029 0.000043407 -0.000000007 -0.000014783 0.000005769 -0.000000159 -0.000011605 0.000038576 -0.000000050 0.000045030 0.000004974 -0.000000043 0.000211279 -0.000342175 -0.000000051 -0.000248185 -0.000239715 -0.000000037 -0.000055688 0.000080061 0.000000615 0.000057608 -0.000035932 0.000000035 0.000032146 -0.000004091 0.000000011 -0.000054411 -0.000020096 0.000000023 -0.000038567 -0.000014056 -0.000000465 0.000113975 0.000017194 0.000000057 -0.000000441 0.000032305 -0.000000027 -0.000081996 -0.000122528 0.000000598 -0.000043060 0.000002747 0.000000103 -0.000014798 0.000022744 0.000000014 0.000043495 -0.000009094 0.000000028 0.000001387 -0.000027566 0.000000036 0.000036716 0.000063320 -0.000044363 -0.000025626 0.000035493 0.000000162 0.000036433 0.000063228 0.000044511 270.22009999999983 AuxInfo=1/0/N:22,20,19,17,18,16,15,13,14,12,11,9,21,10,6,5,4,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s7;s3s8;s6;s4;s10s11;s5;s7;s6;s10;s13;s14s17;s15;s16s19;s1s2;s21;s9;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000269055 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:22,20,19,17,18,16,15,13,14,12,11,9,21,10,6,5,4,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s7;s3s8;s6;s4;s10s11;s5;s7;s6;s10;s13;s14s17;s15;s16s19;s1s2;s21;s9;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16910.inp" -scrdir="/scratch/" chk=000269055-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 000269055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 12 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 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 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| 0.000761 0.000122 0.008015 0.001776 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.926224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.9594730928 250 588 250 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:22,20,19,17,18,16,15,13,14,12,11,9,21,10,6,5,4,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s7;s3s8;s6;s4;s10s11;s5;s7;s6;s10;s13;s14s17;s15;s16s19;s1s2;s21;s9;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356138 0.000000 4.252048 3.780201 0.000000 5.361440 4.302186 1.432188 0.000000 5.434956 3.783147 2.496282 1.462188 0.000000 4.841154 4.971299 1.464158 2.508786 3.841294 0.000000 4.445697 2.469505 2.891113 2.522886 1.445861 4.355177 0.000000 3.010085 1.422891 2.472015 2.879400 2.494997 3.801908 1.457993 0.000000 2.894419 2.456669 1.434550 2.477499 2.853648 2.515169 2.474385 1.392288 0.000000 6.283599 6.257861 2.507417 2.884156 4.346317 1.443774 5.222778 4.979284 3.822411 0.000000 6.677930 5.743149 2.474728 1.441429 2.538543 2.861643 3.851989 4.320264 3.787667 2.460386 0.000000 7.055670 6.551861 2.859329 2.466893 3.808198 2.486918 4.989776 5.158581 4.293788 1.439424 1.385051 0.000000 6.790584 4.935444 3.818445 2.527754 1.431916 5.036012 2.465942 3.793500 4.285015 5.247515 2.976926 4.361946 0.000000 5.204020 2.899827 4.323164 3.821484 2.478299 5.787305 1.432349 2.536209 3.796670 6.616422 5.016807 6.260623 2.808321 0.000000 4.429543 5.238092 2.545307 3.837232 5.041369 1.431759 5.264710 4.362308 2.970128 2.462676 4.292199 3.779640 6.334150 6.671991 0.000000 7.147677 7.459925 3.819013 4.314574 5.776748 2.488745 6.621651 6.260992 5.003474 1.430442 3.764585 2.495625 6.646174 8.027600 2.826930 0.000000 7.286427 5.151420 4.972749 3.816025 2.476492 6.293206 2.853389 4.311119 5.142975 6.616368 4.375469 5.760504 1.398574 2.437603 7.517854 8.025748 0.000000 6.593734 4.298304 5.179674 4.328731 2.866544 6.614096 2.472477 3.817228 4.946824 7.212831 5.236306 6.589195 2.440924 1.398477 7.666230 8.643270 1.422251 0.000000 5.584515 6.611547 3.823971 4.976962 6.289416 2.468690 6.630169 5.762873 4.370631 2.834309 5.126504 4.273724 7.504535 8.047761 1.400655 2.439972 8.753948 8.996757 0.000000 6.863683 7.616906 4.332564 5.177339 6.607185 2.868901 7.223631 6.592258 5.228847 2.460006 4.920133 3.776044 7.645857 8.655468 2.454774 1.398095 8.984693 9.438807 1.426093 0.000000 1.265915 1.399942 4.471711 5.307888 5.037602 5.381530 3.818461 2.549954 3.037492 6.782814 6.718473 7.330178 6.272926 4.284842 5.269346 7.818224 6.549085 5.681517 6.538881 7.723113 0.000000 2.455040 2.449969 5.966443 6.697041 6.228990 6.911968 4.873901 3.838667 4.538156 8.309974 8.129106 8.817012 7.325176 4.942223 6.762351 9.346421 7.355630 6.270446 7.992660 9.216697 1.530605 0.000000 2.117088 2.647220 2.199751 3.469343 3.941829 2.750838 3.444907 2.124598 1.088540 4.185219 4.670758 4.946914 5.372807 4.657890 2.636997 5.145379 6.197089 5.898700 3.980342 5.073542 2.679748 4.203393 0.000000 7.562119 6.378386 3.467304 2.201225 2.775712 3.954482 4.213109 4.975921 4.673580 3.440342 1.093002 2.134862 2.645446 5.151064 5.384605 4.629290 3.977751 5.072374 6.184963 5.875272 7.474451 8.814254 5.629516 0.000000 8.140581 7.632404 3.955767 3.460966 4.693427 3.473166 5.966097 6.230364 5.390229 2.187288 2.156620 1.096442 5.009431 7.170866 4.647501 2.709963 6.387239 7.358645 4.896222 4.103652 8.426498 9.911625 6.027562 2.459082 0.000000 7.619165 5.913540 4.178240 2.756782 2.189312 5.171648 3.461625 4.679073 4.936728 5.075992 2.631832 3.956801 1.093006 3.901064 6.559871 6.395544 2.144673 3.421937 7.597301 7.532802 7.209907 8.335097 6.015305 1.937514 4.396440 0.000000 4.941265 2.591724 4.994668 4.726476 3.484763 6.437871 2.210088 2.803517 4.186417 7.409022 6.005467 7.191610 3.904253 1.096744 7.151002 8.789446 3.414057 2.133772 8.549213 9.293187 3.848187 4.197041 4.862243 6.212719 8.145463 4.996622 0.000000 3.442169 4.591841 2.794539 4.215575 5.194278 2.195940 5.111136 3.972941 2.649779 3.462932 4.961178 4.675729 6.579123 6.445372 1.093542 3.920062 7.634221 7.578054 2.149173 3.435114 4.398743 5.843604 1.951853 6.044015 5.618782 6.970324 6.765732 0.000000 8.219216 8.413704 4.686267 4.931816 6.373320 3.474019 7.366449 7.156899 5.962748 2.180660 4.089351 2.708479 7.061895 8.734912 3.923512 1.096646 8.459824 9.218486 3.440626 2.170643 8.848171 10.378607 6.188960 4.761342 2.459293 6.648641 9.566101 5.016702 0.000000 3.215715 1.020291 4.553292 4.828760 4.018351 5.842681 2.581060 2.082669 3.343031 7.059534 6.255522 7.203640 4.945115 2.460601 6.214399 8.320781 4.877236 3.805530 7.598531 8.559475 2.049421 2.482028 3.654260 6.754130 8.257898 5.997209 1.820703 5.603764 9.234824 0.000000 8.379094 6.221742 5.943519 4.692820 3.464654 7.199623 3.948508 5.406199 6.210570 7.376556 5.010726 6.377185 2.166195 3.429828 8.478288 8.752499 1.095120 2.186713 9.668303 9.796936 7.621372 8.371910 7.273788 4.403655 6.862582 2.466156 4.311266 8.656579 9.083315 5.889993 0.000000 7.289604 4.939904 6.247878 5.423856 3.961668 7.691533 3.462348 4.700757 5.919983 8.307949 6.306434 7.668326 3.433673 2.166652 8.709277 9.738389 2.188985 1.095125 10.054328 10.525555 6.265192 6.622089 6.818232 6.079023 8.411942 4.323378 2.447569 8.567111 10.308593 4.264119 2.522333 0.000000 5.682364 7.055612 4.706551 5.952818 7.200871 3.456939 7.397012 6.385377 5.014624 3.929818 6.197208 5.369233 8.470572 8.785726 2.163801 3.430443 9.676755 9.819787 1.095509 2.187462 6.768375 8.135983 4.416389 7.264345 5.974463 8.624195 9.188710 2.464938 4.344997 8.068570 10.624652 10.853323 0.000000 7.771245 8.661242 5.428023 6.245885 7.685351 3.964310 8.319087 7.671096 6.299077 3.455357 5.893104 4.663171 8.689203 9.750901 3.443308 2.169935 10.041502 10.525260 2.189890 1.095459 8.695638 10.166925 6.080270 6.793866 4.805304 8.522079 10.384479 4.330464 2.509716 9.617212 10.828931 11.613639 2.517521 0.000000 3.180253 2.755822 6.356392 6.965963 6.371654 7.379942 4.984894 4.127114 4.967489 8.742739 8.396728 9.161963 7.366217 4.865703 7.322809 9.827072 7.274037 6.118617 8.577298 9.762578 2.190053 1.105979 4.752548 9.015062 10.246064 8.400551 4.034427 6.447751 10.836379 2.536150 8.247366 6.369118 8.762075 10.729934 0.000000 2.559881 3.368273 6.573806 7.456951 7.134916 7.348188 5.835056 4.673645 5.143120 8.780866 8.864229 9.430525 8.300004 6.009597 6.987724 9.699519 8.405159 7.353151 8.107466 9.413603 2.149258 1.099111 4.597410 9.621953 10.526228 9.280885 5.292687 5.981781 10.764384 3.551582 9.435506 7.720872 8.102250 10.297355 1.791939 0.000000 3.180194 2.755891 6.356330 6.965964 6.371749 7.379814 4.985044 4.127164 4.967426 8.742613 8.396706 9.161885 7.366363 4.865997 7.322629 9.826905 7.274269 6.118926 8.577084 9.762372 2.190050 1.105981 4.752406 9.015073 10.245980 8.400667 4.034845 6.447566 10.836216 2.536262 8.247613 6.369497 8.761834 10.729708 1.792042 1.791935 0.000000 C20H15NO 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 0 270.22009999999983 AuxInfo=1/0/N:22,20,19,17,18,16,15,13,14,12,11,9,21,10,6,5,4,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s7;s3s8;s6;s4;s10s11;s5;s7;s6;s10;s13;s14s17;s15;s16s19;s1s2;s21;s9;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3769587 0.2250355 0.1410407 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= 13203 NPrTT= 68403 LenC2= 11555 LenP2D= 37207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.86D-05 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -899.624323472813 -899.571533375166 0.052790097647 -899.821038919066 -0.249505543900 -899.845569875781 -0.024530956714 -899.961807665817 -0.116237790036 -899.966275759506 -0.004468093689 -899.967022207095 -0.000746447588 -899.967209856084 -0.000187648990 -899.967221467331 -0.000011611247 -899.967223178401 -0.000001711070 -899.967197892318 0.000025286083 -899.967198118127 -0.000000225809 -899.967198056874 0.000000061254 -899.967198274065 -0.000000217191 -899.967198283671 -0.000000009606 -899.967198283978 -0.000000000307 -899.967198284107 -0.000000000130 -899.967198284093 0.000000000015 -899.967198284130 -0.000000000037 -899.967198284 19 8.953819002677e+02 -5.286128943358e+03 1.893820371713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128552. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.25D+03 2.00D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.11D+02 2.57D+00. 111 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.49D+00 1.02D-01. 111 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 7.48D-04 2.00D-03. 90 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.05D-07 3.66D-05. 20 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.09D-11 3.05D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.02D-14 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 556 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.181 29.575 293.973 0.000 -0.002 90.011 784.414 76.834 639.506 0.001 -0.010 139.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3604.800S 2018-02-28T20:21:10.000+01:00 -18.74556 -14.04897 -10.01530 -9.95864 -9.93029 -9.92680 -9.92097 -9.91931 -9.91832 -9.91685 -9.91584 -9.91413 -9.91397 -9.91282 -9.91109 -9.90559 -9.90467 -9.90455 -9.90364 -9.90354 -9.90129 -9.89761 -0.95805 -0.87173 -0.80618 -0.78662 -0.75421 -0.73533 -0.70642 -0.69968 -0.68256 -0.66966 -0.65815 -0.64324 -0.58996 -0.57823 -0.57032 -0.54768 -0.54343 -0.52611 -0.50250 -0.48436 -0.46029 -0.45776 -0.45268 -0.43404 -0.41831 -0.41522 -0.41419 -0.39934 -0.39220 -0.38832 -0.37593 -0.37302 -0.37248 -0.36402 -0.36094 -0.35382 -0.35162 -0.34710 -0.33680 -0.33521 -0.31870 -0.30871 -0.30067 -0.29447 -0.29365 -0.28394 -0.26402 -0.24900 -0.23757 -0.21531 -0.21002 -0.20547 -0.17912 -0.08085 -0.06537 -0.05522 -0.03864 -0.01715 -0.00431 0.03104 0.04351 0.05298 0.08822 0.09199 0.10140 0.10522 0.11411 0.11690 0.11916 0.12638 0.13100 0.13793 0.14169 0.14422 0.16465 0.16477 0.16998 0.17171 0.17576 0.19354 0.20389 0.20574 0.21269 0.21431 0.21940 0.22388 0.23068 0.23292 0.24248 0.24319 0.25355 0.25487 0.26071 0.27216 0.27266 0.27763 0.28101 0.28957 0.29393 0.29687 0.30134 0.31129 0.32263 0.32524 0.32553 0.33409 0.33476 0.33557 0.34322 0.34935 0.35317 0.35383 0.35726 0.36573 0.37161 0.37395 0.37612 0.37951 0.38553 0.38693 0.39266 0.39656 0.40794 0.41179 0.41290 0.41553 0.41574 0.42961 0.43907 0.44526 0.45793 0.46354 0.46731 0.47398 0.48053 0.48804 0.51101 0.51293 0.52001 0.52704 0.54537 0.55495 0.57339 0.57853 0.58857 0.59816 0.61041 0.61123 0.61678 0.62522 0.62523 0.62848 0.63676 0.65669 0.66312 0.67691 0.67817 0.69736 0.73514 0.75342 0.76305 0.76822 0.78635 0.82600 0.83894 0.85426 0.86187 0.88595 0.91167 0.93154 0.94083 0.94833 0.95666 0.95930 0.97570 0.98338 0.99995 1.00814 1.01703 1.03029 1.04432 1.04459 1.06383 1.09207 1.11837 1.12785 1.13911 1.16302 1.17595 1.18709 1.20465 1.21346 1.22087 1.24252 1.25579 1.28561 1.31125 1.31532 1.35632 1.37316 1.40736 1.43660 1.44909 1.51846 1.54161 1.73032 22.24444 22.40407 22.44293 22.48835 22.52779 22.56754 22.57925 22.60375 22.61626 22.63075 22.64975 22.67868 22.69097 22.71395 22.75252 22.76936 22.77925 22.78753 22.79897 22.83062 31.49174 41.54189 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N C 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 -0.257612 -0.445806 0.408211 0.234729 0.214444 0.086233 0.233728 0.301261 -0.749749 0.452978 -0.418581 -0.528118 -0.376232 -0.363747 -0.324206 -0.445843 -0.269100 -0.286602 -0.267404 -0.251779 0.215580 -0.803297 0.301724 0.222740 0.234557 0.228031 0.192730 0.243651 0.241561 0.309986 0.231774 0.231046 0.229391 0.228581 0.237435 0.270264 0.237442 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 C C C C C C C C C C C C C C C C C C C C -0.257612 -0.135820 0.408211 0.234729 0.214444 0.086233 0.233728 0.301261 -0.448025 0.452978 -0.195841 -0.293561 -0.148201 -0.171016 -0.080555 -0.204281 -0.037326 -0.055557 -0.038013 -0.023198 0.215580 -0.058156 0.00000 -1.24702771e+00 -7.43504539e-01 2.31987119e-04 3.86180883e+02 2.95746574e+01 2.93972790e+02 2.83662808e-04 -1.84162798e-03 9.00114832e+01 -81.9620 -0.0010 -0.0003 0.0005 6.6519 12.8330 14.2215 37.9812 50.0310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -81.9606 37.9265 50.0041 68.0656 84.8117 99.7577 126.6649 179.0624 193.2100 199.5161 248.1715 270.5902 297.2459 307.8217 338.4076 394.6939 419.3963 431.0261 469.7006 483.5807 503.5395 517.5199 552.3031 556.1256 562.1707 564.6547 583.5868 607.4810 622.9322 644.8050 668.0250 680.8782 697.7370 748.0693 763.1997 765.0504 782.7635 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