Gaussian 09 GINC-KIMIK2030 CBGUSER 000246976 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.24879999999985 0 1 AuxInfo=1/0/N:24,23,22,20,21,19,16,15,14,12,18,17,13,11,8,7,6,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:40N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s5;s11;s6;s7;s8;s10;s13s17;s12;s15s19;s14;s16s21;s11;s13;s12;s14;s15;s16;s17;s18;s19;s21;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23301.inp" -scrdir="/scratch/" chk=000246976.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 000246976 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 14 14 12 12 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 1 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 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 2 2 0 0 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 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 R43 R44 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 23 24 24 24 3 9 4 10 4 5 6 7 12 8 14 8 15 16 10 11 17 13 23 19 25 18 24 21 26 20 27 22 28 18 29 30 20 31 33 22 32 34 35 36 37 38 39 40 1.339 1.3815 1.3391 1.3802 1.4586 1.4701 1.4694 1.4137 1.4105 1.4136 1.4105 1.4717 1.4114 1.4113 1.4336 1.4441 1.4328 1.3847 1.4923 1.3901 1.0938 1.4346 1.495 1.3901 1.0944 1.3903 1.0919 1.3904 1.0918 1.3669 1.0908 1.0911 1.403 1.0887 1.0894 1.403 1.0888 1.0894 1.099 1.1022 1.099 1.0974 1.1003 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 4 1 1 4 2 2 3 3 3 7 4 4 8 5 5 8 6 6 7 1 1 10 2 2 9 9 9 13 5 5 19 11 11 18 6 6 21 7 7 20 8 8 22 10 10 18 13 13 17 12 12 20 15 15 19 14 14 22 16 16 21 11 11 11 35 35 36 13 13 13 38 38 39 1 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 23 23 23 23 23 23 24 24 24 24 24 24 9 10 4 5 5 3 6 6 7 12 12 8 14 14 8 15 15 7 16 16 10 11 11 9 17 17 13 23 23 19 25 25 18 24 24 21 26 26 20 27 27 22 28 28 18 29 29 17 30 30 20 31 31 19 33 33 22 32 32 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.8786 118.4394 121.0341 119.3777 119.5883 120.7405 119.5424 119.7171 119.7127 120.3553 119.932 119.6926 120.3344 119.973 120.6638 118.5037 120.8325 120.6256 118.4956 120.8789 119.8299 120.3989 119.7712 121.0775 119.235 119.6875 118.7593 119.911 121.3297 120.5659 119.232 120.2021 120.7718 121.1749 118.0533 120.5275 119.235 120.2375 121.0979 119.4346 119.4675 121.0803 119.4523 119.4674 119.3643 118.3195 122.3162 121.6459 118.1436 120.2105 119.7993 120.228 119.9726 120.1013 120.0876 119.8111 119.807 120.2087 119.9843 120.1166 120.0797 119.8037 111.3106 112.5325 111.3318 106.7817 107.8212 106.782 112.8675 111.2237 111.2578 107.0278 107.014 107.1448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 9 3 3 10 10 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 12 12 3 3 7 7 4 4 14 14 4 4 8 8 5 5 15 15 5 5 8 8 6 6 7 7 1 1 11 11 1 1 10 10 2 2 9 9 9 9 23 23 9 9 9 13 13 13 5 5 25 25 11 11 24 24 11 11 11 18 18 18 6 6 26 26 7 7 27 27 8 8 28 28 10 10 29 29 12 12 31 31 14 14 32 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 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 3 3 9 9 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 14 14 14 14 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 23 23 23 23 23 23 19 19 19 19 18 18 18 18 24 24 24 24 24 24 21 21 21 21 20 20 20 20 22 22 22 22 18 18 18 18 20 20 20 20 22 22 22 22 4 5 10 11 3 6 9 17 2 6 2 6 7 12 7 12 8 14 8 14 8 15 8 15 19 25 19 25 7 16 7 16 21 26 21 26 6 16 6 16 20 27 20 27 22 28 22 28 2 17 2 17 13 23 13 23 18 29 18 29 18 24 18 24 35 36 37 35 36 37 20 31 20 31 17 30 17 30 38 39 40 38 39 40 22 32 22 32 19 33 19 33 21 34 21 34 13 30 13 30 15 33 15 33 16 34 16 34 -0.0006 179.9992 -0.0022 179.9968 -0.0021 179.9967 -0.0007 -179.9987 0.0029 -179.9959 -179.9969 0.0043 179.9951 -0.0055 -0.0052 179.9942 -179.9981 0.0007 0.0007 179.9996 0.001 179.9997 -179.9984 0.0003 -179.9996 0.0008 -0.0003 -179.9998 -0.0049 179.9961 179.9962 -0.0028 -179.9973 0.0028 0.0015 -179.9983 0.0041 -179.9969 -179.9945 0.0045 -0.0002 180.0 179.9984 -0.0014 0.002 -179.9985 -179.997 0.0025 0.003 -179.999 -179.996 0.002 179.9991 -0.0158 -0.0019 179.9832 179.9972 -0.0046 -0.0008 179.9974 0.0008 179.9801 -179.9842 -0.0049 -119.6284 0.1979 120.0395 60.3564 -179.8173 -59.9758 0.0002 179.9999 179.9997 -0.0006 0.0004 -179.9993 -179.9795 0.0208 179.6358 -60.0511 59.3161 -0.3844 119.9287 -120.704 0.0006 -179.9994 -179.9996 0.0005 0.0001 -179.9999 179.9999 -0.0001 0.0001 179.9999 -179.9994 0.0004 -0.0003 179.9993 -179.9985 0.0012 -0.0001 179.9999 -179.9998 0.0002 -0.0014 179.9987 179.9986 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 240 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= 15576 NPrTT= 80752 LenC2= 13400 LenP2D= 42756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.82D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00831 0.00867 0.01330 0.01383 0.01467 0.01491 0.01536 0.01565 0.01604 0.01649 0.01673 0.01683 0.01708 0.01751 0.01830 0.01855 0.01908 0.02018 0.02041 0.02042 0.02055 0.02057 0.02084 0.02084 0.02102 0.02125 0.02125 0.02133 0.02134 0.02167 0.02168 0.02215 0.02253 0.07156 0.07219 0.07230 0.07343 0.13864 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16068 0.16161 0.16218 0.22000 0.22010 0.22363 0.22563 0.22685 0.23710 0.24484 0.24706 0.24945 0.25000 0.25000 0.25000 0.25000 0.25000 0.25003 0.25221 0.27143 0.29875 0.33047 0.33411 0.33582 0.33654 0.33662 0.33792 0.33799 0.33967 0.34290 0.34317 0.34376 0.34599 0.34631 0.34690 0.34724 0.34883 0.34888 0.34952 0.34964 0.36103 0.37137 0.37824 0.38363 0.39279 0.39333 0.40131 0.40684 0.41007 0.42820 0.43413 0.44550 0.44996 0.45690 0.46108 0.46340 0.46747 0.46954 0.46978 0.47713 0.48474 0.50515 0.53624 0.55721 RFO step: Lambda=-1.47913644D-06. 1 2 0.00045291 0.00000015 0.00000015 0.00000010 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 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.56426 2.60711 2.56530 2.60443 2.74970 2.77758 2.77596 2.70988 2.68917 2.70876 2.68898 2.79435 2.69404 2.69422 2.75058 2.72729 2.69797 2.66542 2.86183 2.65002 2.06599 2.71751 2.86744 2.65026 2.06627 2.65414 2.06628 2.65438 2.06656 2.63325 2.06717 2.07202 2.68341 2.06964 2.07047 2.68352 2.06963 2.07042 2.09252 2.07865 2.09246 2.08424 2.09216 2.09205 2.06757 2.05770 2.11713 2.07811 2.08795 2.11308 2.07737 2.09273 2.09794 2.08845 2.09679 2.09756 2.08736 2.09826 2.09622 2.05734 2.12962 2.09396 2.05735 2.13187 2.09320 2.08981 2.10017 2.11768 2.08184 2.08367 2.07249 2.09299 2.11771 2.10968 2.05344 2.12007 2.09668 2.10614 2.08037 2.10809 2.05347 2.12163 2.12050 2.09567 2.06702 2.11974 2.09638 2.06707 2.08392 2.06389 2.13538 2.12945 2.06466 2.08907 2.08476 2.10033 2.09810 2.09730 2.09039 2.09550 2.08541 2.09966 2.09811 2.09752 2.09009 2.09557 1.94242 1.92019 1.94255 1.89706 1.86256 1.89733 1.94323 1.94555 1.94585 1.88375 1.88394 1.85780 -0.00001 3.14157 -0.00005 3.14154 -0.00005 3.14156 -0.00001 -3.14159 0.00006 -3.14154 -3.14152 0.00007 3.14157 -0.00003 -0.00004 3.14155 3.14154 -0.00006 -0.00005 3.14155 -0.00001 3.14158 3.14159 0.00000 -3.14158 0.00001 0.00001 3.14159 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00000 -3.14159 0.00003 -3.14156 -3.14156 0.00003 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00006 -3.14155 -3.14153 0.00004 3.14156 -0.00028 -0.00004 3.14131 3.14159 -0.00005 0.00001 3.14156 -0.00002 3.14115 -3.14137 -0.00019 -2.10187 0.00191 2.10611 1.03947 -3.13994 -1.03574 -0.00001 3.14158 -3.14159 0.00000 0.00008 -3.14152 -3.14110 0.00048 3.13690 -1.04165 1.03182 -0.00511 2.09953 -2.11019 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00007 3.14153 3.14156 -0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 -3.14159 -0.00001 0.00034 -0.00019 0.00032 -0.00021 -0.00029 0.00009 0.00009 0.00003 0.00001 0.00004 0.00001 0.00007 0.00008 0.00007 0.00021 0.00007 0.00005 -0.00009 0.00009 -0.00006 -0.00001 0.00004 0.00013 -0.00007 0.00000 -0.00011 -0.00002 -0.00011 -0.00003 -0.00004 -0.00001 -0.00006 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 -0.00003 -0.00008 -0.00006 -0.00007 -0.00011 -0.00007 -0.00007 0.00011 0.00010 -0.00005 -0.00002 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00011 -0.00004 -0.00007 0.00011 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00001 -0.00002 0.00014 -0.00012 0.00008 -0.00009 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00010 0.00007 0.00006 -0.00013 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00011 0.00000 -0.00007 0.00003 -0.00008 0.00009 0.00001 0.00001 -0.00006 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-0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00005 0.00001 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00004 0.00002 -0.00041 -0.00047 -0.00064 -0.00037 -0.00043 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00007 -0.00007 0.00062 0.00051 0.00079 0.00068 0.00056 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.56510 2.60660 2.56611 2.60386 2.74868 2.77770 2.77609 2.70999 2.68921 2.70888 2.68903 2.79441 2.69419 2.69435 2.75139 2.72736 2.69802 2.66533 2.86223 2.64980 2.06598 2.71735 2.86788 2.65003 2.06626 2.65386 2.06623 2.65410 2.06649 2.63322 2.06714 2.07186 2.68335 2.06951 2.07036 2.68345 2.06950 2.07031 2.09226 2.07843 2.09221 2.08390 2.09191 2.09182 2.06796 2.05806 2.11703 2.07793 2.08822 2.11290 2.07726 2.09303 2.09761 2.08892 2.09665 2.09721 2.08784 2.09814 2.09628 2.05734 2.12957 2.09403 2.05735 2.13180 2.09287 2.09018 2.10014 2.11755 2.08248 2.08316 2.07283 2.09266 2.11769 2.10969 2.05333 2.12017 2.09635 2.10611 2.08072 2.10808 2.05334 2.12177 2.12055 2.09564 2.06700 2.11977 2.09638 2.06703 2.08421 2.06434 2.13464 2.12968 2.06532 2.08818 2.08492 2.10033 2.09793 2.09722 2.09041 2.09555 2.08558 2.09968 2.09792 2.09745 2.09013 2.09560 1.94232 1.92069 1.94243 1.89680 1.86285 1.89700 1.94364 1.94557 1.94585 1.88343 1.88358 1.85801 -0.00001 3.14157 -0.00004 3.14155 -0.00004 3.14157 0.00000 -3.14158 0.00005 -3.14156 -3.14153 0.00005 3.14158 -0.00002 -0.00003 3.14156 3.14155 -0.00005 -0.00003 3.14156 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00002 -3.14157 -3.14157 0.00002 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00004 -3.14156 -3.14155 0.00003 3.14157 -0.00023 -0.00002 3.14136 3.14159 -0.00004 0.00001 3.14157 -0.00002 3.14121 -3.14140 -0.00017 -2.10228 0.00144 2.10547 1.03910 -3.14037 -1.03634 0.00000 3.14159 -3.14159 0.00000 0.00007 -3.14153 -3.14117 0.00042 3.13752 -1.04114 1.03261 -0.00443 2.10009 -2.10935 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00001 -0.00006 3.14154 3.14157 -0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000060 0.002525 0.000453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.402778e-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 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 23 24 24 24 3 9 4 10 4 5 6 7 12 8 14 8 15 16 10 11 17 13 23 19 25 18 24 21 26 20 27 22 28 18 29 30 20 31 33 22 32 34 35 36 37 38 39 40 1.3569 1.3796 1.3575 1.3782 1.4551 1.4698 1.469 1.434 1.423 1.4334 1.4229 1.4787 1.4256 1.4257 1.4555 1.4432 1.4277 1.4105 1.5144 1.4023 1.0933 1.438 1.5174 1.4025 1.0934 1.4045 1.0934 1.4046 1.0936 1.3935 1.0939 1.0965 1.42 1.0952 1.0956 1.4201 1.0952 1.0956 1.1073 1.1 1.1073 1.1029 1.1071 1.1071 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 4 1 1 4 2 2 3 3 3 7 4 4 8 5 5 8 6 6 7 1 1 10 2 2 9 9 9 13 5 5 19 11 11 18 6 6 21 7 7 20 8 8 22 10 10 18 13 13 17 12 12 20 15 15 19 14 14 22 16 16 21 11 11 11 35 35 36 13 13 13 38 38 39 1 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 23 23 23 23 23 23 24 24 24 24 24 24 9 10 4 5 5 3 6 6 7 12 12 8 14 14 8 15 15 7 16 16 10 11 11 9 17 17 13 23 23 19 25 25 18 24 24 21 26 26 20 27 27 22 28 28 18 29 29 17 30 30 20 31 31 19 33 33 22 32 32 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.4632 117.8977 121.3027 119.0668 119.6304 121.0705 119.0247 119.9048 120.2033 119.6593 120.1374 120.1814 119.5969 120.2217 120.1047 117.8769 122.0184 119.9753 117.8776 122.1471 119.9316 119.7374 120.331 121.3342 119.2804 119.3854 118.7448 119.9195 121.3358 120.8757 117.6534 121.4709 120.1308 120.6729 119.1964 120.7845 117.6552 121.5603 121.4958 120.0729 118.4314 121.4522 120.1136 118.4342 119.3996 118.252 122.3484 122.0084 118.2965 119.6951 119.4478 120.34 120.2122 120.1665 119.7703 120.0632 119.4851 120.3019 120.213 120.1789 119.7536 120.0676 111.2925 110.0186 111.2998 108.6937 106.7167 108.7089 111.3386 111.4716 111.4888 107.9311 107.9417 106.4442 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 9 3 3 10 10 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 12 12 3 3 7 7 4 4 14 14 4 4 8 8 5 5 15 15 5 5 8 8 6 6 7 7 1 1 11 11 1 1 10 10 2 2 9 9 9 9 23 23 9 9 9 13 13 13 5 5 25 25 11 11 24 24 11 11 11 18 18 18 6 6 26 26 7 7 27 27 8 8 28 28 10 10 29 29 12 12 31 31 14 14 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 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 3 3 9 9 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 14 14 14 14 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 23 23 23 23 23 23 19 19 19 19 18 18 18 18 24 24 24 24 24 24 21 21 21 21 20 20 20 20 22 22 22 22 18 18 18 18 20 20 20 20 22 22 22 4 5 10 11 3 6 9 17 2 6 2 6 7 12 7 12 8 14 8 14 8 15 8 15 19 25 19 25 7 16 7 16 21 26 21 26 6 16 6 16 20 27 20 27 22 28 22 28 2 17 2 17 13 23 13 23 18 29 18 29 18 24 18 24 35 36 37 35 36 37 20 31 20 31 17 30 17 30 38 39 40 38 39 40 22 32 22 32 19 33 19 33 21 34 21 34 13 30 13 30 15 33 15 33 16 34 16 -0.0004 179.9985 -0.0028 179.9972 -0.0027 179.998 -0.0006 -179.9997 0.0034 -179.9973 -179.9956 0.0038 179.9988 -0.0015 -0.0022 179.9974 179.9968 -0.0033 -0.0026 179.9974 -0.0006 179.9995 -180.0002 -0.0002 -179.9992 0.0003 0.0004 180.0 -0.0002 179.9997 179.9998 -0.0003 -179.9998 0.0 0.0002 180.0 0.0018 -179.9981 -179.9983 0.0019 -0.0002 179.9995 179.9999 -0.0004 0.0002 -179.9996 -179.9999 0.0003 0.0035 -179.9975 -179.9965 0.0025 179.9979 -0.0163 -0.0021 179.9837 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 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-1515.2815 -643.4303 -0.0820 -0.5964 -4.3895 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 0 292.24879999999985 AuxInfo=1/0/N:24,23,22,20,21,19,16,15,14,12,18,17,13,11,8,7,6,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:40N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s5;s11;s6;s7;s8;s10;s13s17;s12;s15s19;s14;s16s21;s11;s13;s12;s14;s15;s16;s17;s18;s19;s21;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860692 0.000000 1.356949 2.449266 0.000000 2.451585 1.357500 1.455078 0.000000 2.437147 3.776697 1.469835 2.528330 0.000000 3.779545 2.436341 2.531101 1.468977 2.914148 0.000000 3.742691 4.268124 2.517436 2.910748 1.434006 2.521757 0.000000 4.271960 3.741464 2.915142 2.515902 2.523910 1.433415 1.478705 0.000000 1.379622 2.470717 2.351406 2.770637 3.699040 4.239013 4.868814 5.088124 0.000000 2.454773 1.378203 2.753455 2.343721 4.222688 3.692464 5.073144 4.859619 1.455543 0.000000 2.441622 3.779747 3.674651 4.213336 4.878522 5.681999 6.161298 6.502094 1.443222 2.514589 0.000000 2.833712 4.949290 2.501106 3.824768 1.423045 4.337192 2.475996 3.827902 4.213310 5.103207 5.080876 0.000000 3.714854 4.234793 4.807023 5.022810 6.127733 6.462370 7.324452 7.469730 2.455655 2.856643 1.410478 6.453471 0.000000 4.950157 2.830849 3.825824 2.499483 4.337085 1.422945 3.826950 2.476444 5.117922 4.209049 6.522673 5.760128 7.065618 0.000000 4.886735 5.693370 3.803824 4.335888 2.449603 3.835553 1.425626 2.540541 6.124513 6.459030 7.327939 2.815221 8.567730 5.016335 0.000000 5.697284 4.885510 4.340354 3.802488 3.838324 2.449186 2.542202 1.425720 6.474439 6.116746 7.900561 5.017619 8.816867 2.816463 2.993178 0.000000 3.747376 2.421260 4.180605 3.651189 5.650135 4.857518 6.471945 6.137592 2.489239 1.427706 2.884914 6.492296 2.476679 5.064187 7.869937 7.306603 0.000000 4.206059 3.687595 4.990708 4.779555 6.431809 6.099322 7.438167 7.295450 2.826480 2.435834 2.468554 7.039771 1.438043 6.424264 8.785669 8.538871 1.393455 0.000000 4.236037 6.207370 3.793638 4.985732 2.457592 5.198741 2.862902 4.341519 5.615623 6.473068 6.447373 1.402331 7.833035 6.592377 2.448157 5.249814 7.874720 8.442093 0.000000 5.089068 6.516770 4.300472 5.187689 2.830759 4.990955 2.469251 3.830493 6.438359 7.053404 7.455505 2.437397 8.793097 6.273635 1.404508 4.397642 8.480892 9.227121 1.419999 0.000000 6.208623 4.233304 4.987361 3.791642 5.199133 2.456508 4.341022 2.862444 6.487899 5.611506 7.905213 6.592369 8.468056 1.402460 5.248829 2.448469 6.432246 7.804324 7.203429 6.618658 0.000000 6.519404 5.086838 5.190843 4.298575 4.992754 2.829720 3.831376 2.468918 7.068689 6.432282 8.511715 6.274453 9.255744 2.438022 4.397749 1.404635 7.437327 8.763917 6.619461 5.802163 1.420057 0.000000 2.885191 5.031285 4.241998 5.162446 5.107159 6.587462 6.513072 7.156429 2.560596 3.899409 1.514413 4.877319 2.550413 7.613451 7.474277 8.582005 4.399297 3.868273 6.112019 7.314156 8.949776 9.377386 0.000000 4.986132 5.751097 6.187118 6.517785 7.423178 7.966864 8.692015 8.933636 3.859235 4.373214 2.544706 7.561053 1.517385 8.581676 9.872639 10.298822 3.845642 2.549366 8.892351 9.967131 9.984013 10.768260 2.972147 0.000000 2.443878 5.033640 2.675679 4.124396 2.159733 4.939899 3.450004 4.682285 3.753970 4.886351 4.359195 1.093274 5.765584 6.340429 3.908070 5.962813 6.188726 6.531982 2.182332 3.440916 7.317268 7.151097 3.929730 6.741398 0.000000 5.032308 2.439976 4.123209 2.673868 4.938216 2.159784 4.680335 3.450243 4.898980 3.751758 6.216961 6.339221 6.553692 1.093422 5.960800 3.909433 4.345805 5.736561 7.316218 7.149474 2.183505 3.442115 7.456336 8.049292 6.770330 0.000000 5.869958 6.329534 4.699241 4.992123 3.448486 4.197883 2.188663 2.774635 7.048088 7.237211 8.307747 3.908344 9.502921 5.160397 1.093429 2.663465 8.617677 9.620795 3.428601 2.151876 5.094493 4.008789 8.528335 10.848355 5.001350 6.193372 0.000000 6.334482 5.869200 4.997587 4.698337 4.202030 3.448421 2.778102 2.189307 7.252546 7.039848 8.647910 5.162725 9.653166 3.909726 2.665486 1.093574 8.285651 9.474503 5.096603 4.009989 3.429014 2.152139 9.190983 11.107595 6.196091 5.002858 1.972380 0.000000 4.621233 2.630398 4.815070 3.981986 6.257059 4.944584 6.889763 6.326040 3.472070 2.171056 3.978668 7.244928 3.479634 4.836088 8.312800 7.348948 1.093900 2.183927 8.594004 9.064469 6.120920 7.270738 5.492988 4.732803 7.057147 3.947460 8.958601 8.386328 0.000000 5.302329 4.575688 6.065262 5.758327 7.514760 7.011468 8.486640 8.265942 3.922711 3.432217 3.447081 8.136016 2.182907 7.189164 9.849257 9.460525 2.158176 1.096465 9.538319 10.317443 8.534374 9.583757 4.731549 2.721793 7.615775 6.397247 10.661743 10.428446 2.522095 0.000000 4.879782 7.117970 4.671898 5.956473 3.450763 6.267197 3.958104 5.436726 6.237145 7.242623 6.879624 2.172007 8.288263 7.669864 3.440140 6.321201 8.607610 9.041988 1.095207 2.186558 8.298578 7.700018 6.308755 9.209852 2.526347 8.365154 4.328785 6.105617 9.398533 10.130564 0.000000 7.118614 4.876780 5.957547 4.669930 6.267358 3.449720 5.436220 3.957639 7.256927 6.234703 8.637512 7.669739 9.065551 2.171710 6.320395 3.440410 6.868050 8.260480 8.298564 7.699319 1.095199 2.186612 9.773927 10.567955 8.366069 2.527379 6.103854 4.329130 6.392787 8.885726 9.393695 0.000000 6.159538 7.594214 5.396119 6.256320 3.926395 5.961226 3.456637 4.707258 7.517774 8.149006 8.498107 3.431162 9.850997 7.181189 2.168232 5.037794 9.576518 10.314920 2.185321 1.095647 7.385317 6.425723 8.273683 10.991493 4.352523 8.106722 2.469133 4.441415 10.153984 11.406571 2.519982 8.441127 0.000000 7.596978 6.157207 6.259647 5.394195 5.963420 3.925329 4.708719 3.456317 8.164265 7.511950 9.607315 7.182290 10.343284 3.431665 5.038724 2.168145 8.480792 9.821891 7.386529 6.426304 2.185398 1.095620 10.462593 11.857156 8.108479 4.353762 4.441319 2.469086 8.258651 10.616805 8.442183 2.520108 6.910051 0.000000 3.652247 5.712251 4.978682 5.883526 5.798610 7.299226 7.199685 7.862532 3.299520 4.551525 2.176576 5.493942 2.877321 8.305841 8.120025 9.280460 4.913253 4.233820 6.665533 7.900864 9.641460 10.075892 1.107316 2.938367 4.518661 8.124672 9.177338 9.876833 5.989068 4.978543 6.780899 10.452527 8.827472 11.157388 0.000000 2.375992 4.978436 3.666813 4.815798 4.283329 6.152270 5.714833 6.524168 2.619850 4.072700 2.154970 3.870982 3.449304 7.314521 6.560244 7.941988 4.881655 4.623512 5.052131 6.296036 8.584550 8.857217 1.099975 4.057091 2.874211 7.315721 7.634864 8.456642 5.950815 5.583914 5.212219 9.485638 7.226733 9.921946 1.793562 0.000000 3.654609 5.714064 4.981323 5.885922 5.801561 7.301850 7.202737 7.865462 3.301001 4.552785 2.176643 5.496871 2.876032 8.308267 8.123184 9.283465 4.913606 4.233127 6.668499 7.903976 9.644047 10.078754 1.107283 2.935736 4.521390 8.126773 9.180544 9.879968 5.989469 4.977313 6.783691 10.454985 8.830587 11.160311 1.776958 1.793706 0.000000 5.866684 6.206672 6.983455 7.133207 8.293081 8.541401 9.500886 9.612591 4.632086 4.859287 3.461221 8.537184 2.176437 9.004220 10.737506 10.935694 4.022917 2.630112 9.891251 10.916240 10.396399 11.288641 4.063892 1.102934 7.763151 8.359057 11.678810 11.800588 4.719292 2.335283 10.253728 10.885320 11.958727 12.363420 4.003451 5.139260 3.998701 0.000000 5.217530 6.257014 6.466639 6.921556 7.614720 8.374619 8.924441 9.264124 4.229557 4.900236 2.872700 7.629046 2.181290 9.063902 10.042682 10.646007 4.507325 3.290628 8.913110 10.045100 10.459435 11.182426 2.940054 1.107123 6.752950 8.586871 11.043371 11.410886 5.417816 3.495927 9.152423 11.082393 11.039457 12.272634 2.494164 4.002404 3.060345 1.787194 0.000000 5.214072 6.258029 6.464175 6.921054 7.611234 8.374449 8.921691 9.262855 4.227652 4.901105 2.869256 7.623955 2.181461 9.065104 10.039179 10.645140 4.510522 3.294374 8.907595 10.040393 10.460689 11.182691 2.932537 1.107066 6.747036 8.589024 11.040290 11.409409 5.422160 3.501642 9.146020 11.084436 11.034449 12.273011 3.054337 3.994432 2.484177 1.787268 1.773482 0.000000 0.4218199 0.1668705 0.1197493 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= 261 261 261 261 261 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 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= 15576 NPrTT= 80752 LenC2= 13374 LenP2D= 42610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.25D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -955.880556294600 -955.993836751789 -0.113280457190 -956.116552303332 -0.122715551543 -956.112108465250 0.004443838082 -956.195756816314 -0.083648351064 -956.197971731566 -0.002214915251 -956.198201050300 -0.000229318734 -956.198316559793 -0.000115509493 -956.198325059895 -0.000008500102 -956.198326022219 -0.000000962324 -956.198621639843 -0.000295617624 -956.198622160618 -0.000000520774 -956.198621948524 0.000000212093 -956.198622255652 -0.000000307127 -956.198622266402 -0.000000010750 -956.198622267345 -0.000000000943 -956.198622267571 -0.000000000226 -956.198622267545 0.000000000025 -956.198622267534 0.000000000011 -956.198622268 19 9.521590916055e+02 -5.892206009702e+03 2.148385705269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32234243e-01 2.66407348e-01 1.03637750e-03 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 7 7 6 6 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 1 -0.013934241 0.007608378 -0.000003817 -0.010429241 -0.011202121 -0.000020969 0.010441924 -0.005244341 0.000003411 0.009091288 0.008468818 0.000015518 -0.011615993 -0.004416057 -0.000014320 -0.012380497 0.001136816 -0.000007530 0.005025361 -0.008264205 -0.000003300 0.002758737 0.009243002 0.000009832 -0.001585512 0.008306564 0.000006350 0.002400399 -0.012823312 -0.000010812 0.019752687 0.003768781 -0.000001472 -0.010817294 0.005157327 -0.000002032 -0.009290485 -0.014952363 -0.000054280 -0.009459400 -0.008019109 -0.000015315 0.008006298 -0.003564168 0.000003350 0.006769088 0.005405474 0.000009530 0.022126396 -0.007395406 0.000013232 -0.014896012 0.006543691 -0.000011601 -0.003156333 0.009548984 0.000005549 0.010019898 0.005041825 0.000012212 -0.000413843 -0.009987708 -0.000010310 0.011073024 -0.002322296 0.000007053 0.004685210 0.013510546 -0.000019087 -0.009093989 0.004332848 -0.000027711 -0.000603200 -0.002727710 -0.000002890 -0.001162295 0.002639844 0.000002337 0.000869875 0.002685484 0.000002813 0.001611242 -0.002314737 -0.000000777 0.001422947 -0.001946390 0.000000005 -0.002605348 -0.002066216 -0.000006160 -0.000794019 0.004363602 0.000002986 0.000372870 -0.004340027 -0.000003348 0.003633915 0.002251468 0.000004399 0.004093422 -0.001169478 0.000002287 -0.004988240 0.001673697 0.003045753 0.001476671 -0.004498464 0.000017267 -0.005003057 0.001655041 -0.003012433 -0.000588117 -0.004139237 -0.000001627 -0.001430525 0.004010541 0.002567347 -0.001383609 0.004040611 -0.002501442 0.022126396 0.006147324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.204881051389 -956.204901534886 -0.000020483497 -956.204893051391 0.000008483494 -956.204905228191 -0.000012176799 -956.204905494342 -0.000000266151 -956.204905522043 -0.000000027701 -956.204905524921 -0.000000002879 -956.204905525395 -0.000000000474 -956.204905525462 -0.000000000067 -956.204905525458 0.000000000004 -956.204905525465 -0.000000000007 -956.204905525 11 9.513409894338e+02 -5.867243944741e+03 2.136386692549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -14.008617 -14.008217 -9.953997 -9.952820 -9.947690 -9.946743 -9.926575 -9.926077 -9.923340 -9.920921 -9.920220 -9.919960 -9.914041 -9.912804 -9.912124 -9.910418 -9.909998 -9.909665 -9.908770 -9.908531 -9.905202 -9.903875 -9.898298 -9.886542 -0.901266 -0.836120 -0.805403 -0.780771 -0.773695 -0.730306 -0.710971 -0.706245 -0.684903 -0.679497 -0.659160 -0.643742 -0.618675 -0.606247 -0.580855 -0.574725 -0.545734 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15972 0.83025 0.88092 0.77685 0.93508 1.16705 0.82689 -0.12086 0.25490 0.27898 1.15975 0.83022 0.88404 0.78400 0.93443 1.16458 0.82158 -0.13085 0.24762 0.27758 1.17434 0.81372 0.76237 0.42992 0.89286 0.92010 0.77156 -0.07267 0.39746 0.22170 1.17434 0.81372 0.76251 0.43119 0.90945 0.90329 0.77247 -0.08585 0.40990 0.22225 1.17431 0.81370 0.74914 0.50729 0.90921 0.92416 0.78318 -0.35669 -0.08104 0.22003 1.17431 0.81371 0.74960 0.50111 0.90537 0.92853 0.78299 -0.29856 -0.14388 0.22019 1.17434 0.81374 0.75068 0.47778 0.92346 0.91122 0.77028 -0.21717 -0.09414 0.21665 1.17434 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0.92707 0.74554 0.07577 0.05640 0.24314 1.17440 0.81411 0.75334 0.54140 0.91588 0.94065 0.75153 -0.04565 0.15196 0.24721 1.17442 0.81408 0.75503 0.53720 0.93684 0.92014 0.74569 0.11971 0.01286 0.24326 1.17416 0.81429 0.72117 0.72935 0.95517 0.86942 0.91515 0.25689 0.16848 0.21006 1.17419 0.81429 0.72219 0.73756 0.87702 0.93374 0.92286 0.16322 0.23959 0.22923 0.51203 0.19836 0.51127 0.19138 0.51955 0.24988 0.51954 0.25030 0.51237 0.22700 0.51620 0.24713 0.51594 0.24934 0.51591 0.24901 0.51603 0.25423 0.51607 0.25437 0.50741 0.26960 0.50644 0.21669 0.50744 0.26967 0.51210 0.25771 0.50709 0.26154 0.50714 0.26171 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 N N C C 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 H 0.010231 0.027058 -0.311370 -0.313273 0.356714 0.366625 0.273171 0.269367 -0.101009 0.059276 0.204090 -0.438947 0.378953 -0.441006 -0.391594 -0.389106 -0.382020 -0.429173 -0.245922 -0.259522 -0.244844 -0.259221 -0.814137 -0.813890 0.289609 0.297342 0.230572 0.230160 0.260630 0.236663 0.234725 0.235079 0.229738 0.229563 0.222995 0.276871 0.222894 0.230186 0.231374 0.231150 0.00000 -2.47910912e-01 2.62620930e-01 8.97278977e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6301 0.6675 0.0023 0.9180 -105.5826 -125.9415 -146.0233 -0.3671 0.0183 0.0198 20.2665 -0.0923 -20.1742 -0.3671 0.0183 0.0198 0.4933 -6.2694 0.0417 29.8535 -4.6007 0.0584 -4.3352 -0.6393 0.0159 0.0117 -7298.9686 -3043.4353 -173.0575 55.8108 -1.9552 80.1567 -0.9704 -3.1606 -1.6571 -1735.8849 -1533.6272 -659.4055 -0.0755 -0.5969 -2.2578 0 -956.2049055 3.049E-9 1.298E-4 15.0676464,-0.0686547,-14.9989917,-0.2729524,0.0136181,0.0146844 C01 [X(C22H16N2)] -0.2479109 0.2626209 0.0008973 @ -0.000425903 -0.000113081 0.000000252 -0.000442457 0.000028173 -0.000000237 0.000358884 -0.000499577 -0.000000288 0.000210187 0.000550188 0.000000826 -0.000062791 0.000135584 0.000000180 -0.000025647 -0.000149912 -0.000000538 -0.000048055 -0.000004029 0.000000028 -0.000045529 -0.000009650 0.000000054 0.000103329 0.000459127 -0.000005332 0.000346936 -0.000424884 -0.000000131 -0.000184401 -0.000256188 0.000005930 0.000076834 0.000064229 0.000000184 0.000103406 0.000088599 0.000006662 0.000101013 -0.000049419 -0.000000121 0.000061523 0.000156831 0.000000193 0.000101101 -0.000120449 -0.000000130 -0.000077986 0.000054438 -0.000000807 -0.000008620 0.000008483 -0.000006933 -0.000061059 -0.000055680 -0.000000105 0.000060876 -0.000050726 -0.000000022 -0.000079878 0.000042440 -0.000000158 0.000040620 0.000064591 0.000000088 -0.000038246 0.000054149 0.000010154 -0.000096200 0.000051051 0.000005296 0.000009202 0.000004608 -0.000000118 0.000005573 0.000000295 -0.000000084 -0.000019160 0.000002688 0.000000017 -0.000022086 -0.000014360 -0.000000245 -0.000068895 -0.000002986 -0.000000100 0.000101347 -0.000039863 0.000000894 0.000017166 -0.000038156 0.000000049 0.000008378 0.000040231 0.000000035 -0.000029418 -0.000020930 -0.000000029 -0.000033750 0.000009118 -0.000000193 0.000087490 -0.000006265 -0.000039106 -0.000093158 0.000054498 -0.000000387 0.000095914 -0.000003038 0.000030181 0.000013004 0.000131228 0.000003758 -0.000017409 -0.000066466 -0.000047794 -0.000022134 -0.000074893 0.000038082 292.24879999999985 AuxInfo=1/0/N:24,23,22,20,21,19,16,15,14,12,18,17,13,11,8,7,6,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:40N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s5;s11;s6;s7;s8;s10;s13s17;s12;s15s19;s14;s16s21;s11;s13;s12;s14;s15;s16;s17;s18;s19;s21;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000246976 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:24,23,22,20,21,19,16,15,14,12,18,17,13,11,8,7,6,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:40N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s5;s11;s6;s7;s8;s10;s13s17;s12;s15s19;s14;s16s21;s11;s13;s12;s14;s15;s16;s17;s18;s19;s21;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23780.inp" -scrdir="/scratch/" chk=000246976-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 000246976 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 14 14 12 12 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 1 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 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 2 2 0 0 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 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| 0.000522 0.000132 0.009153 0.002026 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.318464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1823.3113151980 272 640 272 81 81 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 0 292.24879999999985 AuxInfo=1/0/N:24,23,22,20,21,19,16,15,14,12,18,17,13,11,8,7,6,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:40N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s5;s11;s6;s7;s8;s10;s13s17;s12;s15s19;s14;s16s21;s11;s13;s12;s14;s15;s16;s17;s18;s19;s21;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860692 0.000000 1.356949 2.449266 0.000000 2.451586 1.357501 1.455079 0.000000 2.437147 3.776698 1.469834 2.528330 0.000000 3.779545 2.436342 2.531101 1.468977 2.914148 0.000000 3.742692 4.268125 2.517436 2.910748 1.434007 2.521757 0.000000 4.271961 3.741465 2.915142 2.515902 2.523910 1.433415 1.478705 0.000000 1.379622 2.470717 2.351406 2.770637 3.699039 4.239014 4.868814 5.088124 0.000000 2.454773 1.378203 2.753455 2.343721 4.222688 3.692465 5.073144 4.859619 1.455543 0.000000 2.441623 3.779747 3.674652 4.213336 4.878522 5.682000 6.161299 6.502094 1.443223 2.514588 0.000000 2.833712 4.949290 2.501105 3.824768 1.423045 4.337192 2.475996 3.827902 4.213309 5.103206 5.080876 0.000000 3.714854 4.234793 4.807023 5.022810 6.127732 6.462370 7.324453 7.469730 2.455656 2.856643 1.410477 6.453472 0.000000 4.950157 2.830849 3.825824 2.499484 4.337086 1.422945 3.826950 2.476444 5.117922 4.209050 6.522673 5.760128 7.065619 0.000000 4.886736 5.693371 3.803824 4.335888 2.449604 3.835553 1.425625 2.540541 6.124513 6.459030 7.327940 2.815221 8.567731 5.016334 0.000000 5.697284 4.885510 4.340353 3.802488 3.838324 2.449186 2.542202 1.425720 6.474439 6.116746 7.900562 5.017618 8.816867 2.816463 2.993178 0.000000 3.747376 2.421259 4.180605 3.651189 5.650135 4.857518 6.471946 6.137593 2.489240 1.427706 2.884914 6.492296 2.476679 5.064188 7.869937 7.306603 0.000000 4.206060 3.687595 4.990709 4.779556 6.431810 6.099322 7.438168 7.295450 2.826481 2.435835 2.468553 7.039771 1.438043 6.424265 8.785670 8.538872 1.393455 0.000000 4.236037 6.207370 3.793638 4.985733 2.457592 5.198741 2.862902 4.341520 5.615622 6.473068 6.447373 1.402331 7.833035 6.592377 2.448157 5.249815 7.874720 8.442093 0.000000 5.089068 6.516771 4.300472 5.187689 2.830760 4.990955 2.469251 3.830493 6.438359 7.053404 7.455505 2.437396 8.793097 6.273635 1.404509 4.397643 8.480892 9.227122 1.419999 0.000000 6.208623 4.233304 4.987361 3.791642 5.199133 2.456507 4.341022 2.862444 6.487899 5.611507 7.905213 6.592369 8.468056 1.402459 5.248829 2.448469 6.432245 7.804324 7.203429 6.618658 0.000000 6.519405 5.086839 5.190843 4.298575 4.992754 2.829720 3.831376 2.468918 7.068689 6.432283 8.511716 6.274452 9.255745 2.438022 4.397749 1.404635 7.437328 8.763918 6.619461 5.802163 1.420058 0.000000 2.885190 5.031284 4.241998 5.162446 5.107158 6.587462 6.513072 7.156429 2.560595 3.899408 1.514413 4.877319 2.550414 7.613451 7.474277 8.582005 4.399297 3.868273 6.112018 7.314155 8.949776 9.377386 0.000000 4.986131 5.751097 6.187119 6.517785 7.423178 7.966865 8.692015 8.933636 3.859235 4.373214 2.544705 7.561053 1.517385 8.581677 9.872639 10.298822 3.845642 2.549366 8.892350 9.967131 9.984013 10.768260 2.972147 0.000000 2.443878 5.033641 2.675679 4.124397 2.159733 4.939900 3.450004 4.682285 3.753970 4.886351 4.359196 1.093274 5.765585 6.340429 3.908070 5.962813 6.188727 6.531983 2.182331 3.440916 7.317268 7.151098 3.929730 6.741398 0.000000 5.032307 2.439976 4.123208 2.673868 4.938216 2.159784 4.680335 3.450243 4.898980 3.751758 6.216961 6.339220 6.553692 1.093422 5.960800 3.909432 4.345805 5.736561 7.316217 7.149474 2.183505 3.442116 7.456336 8.049292 6.770330 0.000000 5.869958 6.329534 4.699240 4.992123 3.448486 4.197882 2.188663 2.774635 7.048087 7.237211 8.307747 3.908344 9.502921 5.160397 1.093428 2.663465 8.617677 9.620795 3.428601 2.151876 5.094494 4.008789 8.528334 10.848354 5.001350 6.193372 0.000000 6.334482 5.869201 4.997587 4.698337 4.202030 3.448420 2.778101 2.189307 7.252546 7.039848 8.647910 5.162724 9.653166 3.909726 2.665485 1.093574 8.285651 9.474504 5.096603 4.009990 3.429015 2.152139 9.190982 11.107595 6.196091 5.002858 1.972380 0.000000 4.621233 2.630397 4.815071 3.981985 6.257058 4.944584 6.889763 6.326040 3.472070 2.171057 3.978668 7.244928 3.479634 4.836088 8.312801 7.348948 1.093900 2.183927 8.594004 9.064469 6.120919 7.270738 5.492988 4.732804 7.057148 3.947459 8.958600 8.386327 0.000000 5.302329 4.575688 6.065262 5.758328 7.514760 7.011469 8.486640 8.265943 3.922712 3.432217 3.447080 8.136016 2.182907 7.189165 9.849258 9.460525 2.158176 1.096465 9.538320 10.317443 8.534374 9.583758 4.731550 2.721793 7.615776 6.397247 10.661743 10.428446 2.522096 0.000000 4.879782 7.117970 4.671898 5.956473 3.450763 6.267197 3.958104 5.436726 6.237144 7.242623 6.879625 2.172007 8.288264 7.669864 3.440140 6.321201 8.607610 9.041988 1.095207 2.186557 8.298578 7.700018 6.308755 9.209852 2.526347 8.365153 4.328785 6.105617 9.398533 10.130564 0.000000 7.118615 4.876780 5.957547 4.669930 6.267359 3.449720 5.436220 3.957639 7.256927 6.234703 8.637513 7.669739 9.065551 2.171710 6.320395 3.440410 6.868050 8.260481 8.298564 7.699320 1.095200 2.186613 9.773927 10.567956 8.366069 2.527380 6.103855 4.329130 6.392787 8.885726 9.393695 0.000000 6.159538 7.594214 5.396118 6.256321 3.926395 5.961226 3.456637 4.707258 7.517773 8.149006 8.498108 3.431162 9.850997 7.181189 2.168233 5.037795 9.576518 10.314921 2.185321 1.095647 7.385318 6.425724 8.273683 10.991492 4.352523 8.106721 2.469133 4.441416 10.153984 11.406571 2.519981 8.441128 0.000000 7.596978 6.157208 6.259647 5.394195 5.963420 3.925329 4.708718 3.456317 8.164265 7.511950 9.607315 7.182289 10.343284 3.431664 5.038723 2.168145 8.480792 9.821892 7.386529 6.426305 2.185399 1.095620 10.462592 11.857156 8.108479 4.353763 4.441319 2.469086 8.258651 10.616806 8.442183 2.520109 6.910052 0.000000 3.652246 5.712251 4.978682 5.883526 5.798609 7.299226 7.199686 7.862532 3.299520 4.551524 2.176576 5.493942 2.877321 8.305841 8.120025 9.280460 4.913253 4.233821 6.665532 7.900863 9.641460 10.075892 1.107317 2.938367 4.518661 8.124672 9.177338 9.876832 5.989069 4.978543 6.780899 10.452528 8.827471 11.157388 0.000000 2.375992 4.978436 3.666812 4.815798 4.283328 6.152270 5.714834 6.524168 2.619849 4.072699 2.154970 3.870983 3.449304 7.314521 6.560245 7.941988 4.881655 4.623512 5.052131 6.296036 8.584550 8.857217 1.099974 4.057090 2.874211 7.315720 7.634863 8.456642 5.950815 5.583913 5.212219 9.485638 7.226733 9.921946 1.793562 0.000000 3.654609 5.714064 4.981323 5.885922 5.801561 7.301850 7.202738 7.865462 3.301001 4.552784 2.176643 5.496871 2.876032 8.308267 8.123185 9.283464 4.913606 4.233128 6.668499 7.903976 9.644047 10.078754 1.107283 2.935736 4.521390 8.126772 9.180544 9.879968 5.989469 4.977313 6.783691 10.454985 8.830586 11.160311 1.776958 1.793706 0.000000 5.866684 6.206672 6.983456 7.133207 8.293082 8.541402 9.500887 9.612592 4.632087 4.859287 3.461221 8.537184 2.176437 9.004221 10.737507 10.935694 4.022918 2.630112 9.891252 10.916240 10.396399 11.288642 4.063893 1.102935 7.763151 8.359057 11.678810 11.800588 4.719293 2.335283 10.253729 10.885320 11.958728 12.363421 4.003452 5.139261 3.998702 0.000000 5.217530 6.257014 6.466640 6.921556 7.614720 8.374619 8.924441 9.264125 4.229557 4.900235 2.872699 7.629046 2.181290 9.063903 10.042682 10.646007 4.507326 3.290628 8.913110 10.045100 10.459434 11.182426 2.940054 1.107123 6.752951 8.586871 11.043371 11.410885 5.417817 3.495927 9.152423 11.082393 11.039457 12.272634 2.494164 4.002404 3.060346 1.787195 0.000000 5.214072 6.258029 6.464175 6.921054 7.611233 8.374449 8.921691 9.262855 4.227652 4.901104 2.869255 7.623955 2.181461 9.065105 10.039179 10.645140 4.510522 3.294374 8.907594 10.040393 10.460689 11.182691 2.932537 1.107065 6.747036 8.589024 11.040290 11.409409 5.422160 3.501642 9.146020 11.084436 11.034449 12.273011 3.054337 3.994432 2.484177 1.787268 1.773482 0.000000 C22H16N2 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 0 292.24879999999985 AuxInfo=1/0/N:24,23,22,20,21,19,16,15,14,12,18,17,13,11,8,7,6,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:40N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s5;s11;s6;s7;s8;s10;s13s17;s12;s15s19;s14;s16s21;s11;s13;s12;s14;s15;s16;s17;s18;s19;s21;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4218199 0.1668705 0.1197493 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= 15576 NPrTT= 80752 LenC2= 13374 LenP2D= 42610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.25D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -955.908010324568 -956.013700380511 -0.105690055943 -956.120878432908 -0.107178052397 -956.110062582640 0.010815850268 -956.199846524451 -0.089783941811 -956.204350425716 -0.004503901265 -956.204562272199 -0.000211846484 -956.204747847581 -0.000185575382 -956.204764379249 -0.000016531668 -956.204766009378 -0.000001630129 -956.204912538496 -0.000146529118 -956.204912806932 -0.000000268436 -956.204912741389 0.000000065543 -956.204912936846 -0.000000195457 -956.204912950235 -0.000000013390 -956.204912951061 -0.000000000825 -956.204912951186 -0.000000000125 -956.204912951212 -0.000000000026 -956.204912951216 -0.000000000004 -956.204912951 19 9.513408173787e+02 -5.867243323205e+03 2.136386277677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447790. 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= 37128 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= 1.55D-14 1.00D-09 XBig12= 1.55D+03 2.67D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 2.42D+02 3.40D+00. 120 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.92D+00 1.45D-01. 120 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 6.26D-04 2.09D-03. 91 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.38D-07 3.10D-05. 23 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.33D-11 2.74D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 7.82D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 597 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.625 5.632 318.992 -0.009 0.005 100.689 919.027 28.433 693.879 -0.002 0.008 161.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4527.800S 2018-01-29T03:13:15.000+01:00 -14.00862 -14.00822 -9.95400 -9.95282 -9.94769 -9.94675 -9.92658 -9.92608 -9.92334 -9.92093 -9.92022 -9.91996 -9.91405 -9.91281 -9.91213 -9.91042 -9.91000 -9.90967 -9.90877 -9.90853 -9.90521 -9.90388 -9.89830 -9.88655 -0.90127 -0.83612 -0.80540 -0.78077 -0.77370 -0.73031 -0.71097 -0.70625 -0.68491 -0.67950 -0.65916 -0.64374 -0.61868 -0.60625 -0.58086 -0.57473 -0.54574 -0.53371 -0.52704 -0.51830 -0.48476 -0.48128 -0.46952 -0.44495 -0.43671 -0.42432 -0.41505 -0.40132 -0.39984 -0.39699 -0.38899 -0.38426 -0.38411 -0.38023 -0.37304 -0.36726 -0.35655 -0.34885 -0.34827 -0.34459 -0.33016 -0.32847 -0.32081 -0.31456 -0.31337 -0.30628 -0.30139 -0.29783 -0.29321 -0.26223 -0.25159 -0.24227 -0.23787 -0.21133 -0.20792 -0.19866 -0.19578 -0.10940 -0.07326 -0.06707 -0.03426 -0.02319 -0.01770 -0.00351 0.04727 0.08051 0.08815 0.08962 0.10042 0.10193 0.11192 0.11328 0.12306 0.12808 0.13100 0.13499 0.13726 0.14529 0.14619 0.14880 0.15806 0.16104 0.16661 0.17451 0.17725 0.19292 0.19509 0.20061 0.20429 0.20613 0.20895 0.21632 0.22365 0.22599 0.23525 0.23831 0.24096 0.25141 0.25296 0.25645 0.26621 0.26888 0.27865 0.27923 0.28021 0.28660 0.29187 0.29850 0.30417 0.30524 0.31454 0.31711 0.31831 0.32881 0.33235 0.34018 0.34666 0.35235 0.35422 0.35758 0.36283 0.36342 0.36864 0.36987 0.37164 0.37403 0.37696 0.37886 0.38217 0.38791 0.38961 0.39824 0.40747 0.40887 0.41155 0.41405 0.41524 0.41930 0.42851 0.43616 0.43695 0.44596 0.45724 0.46317 0.47173 0.47264 0.48211 0.48270 0.48788 0.50982 0.51303 0.52287 0.54084 0.54573 0.54804 0.56447 0.57015 0.57883 0.60191 0.60605 0.61538 0.62142 0.62367 0.63270 0.63626 0.64200 0.65610 0.66370 0.66769 0.68144 0.68976 0.70284 0.72020 0.75905 0.76768 0.76942 0.79138 0.81771 0.82375 0.84658 0.86632 0.87030 0.90535 0.92234 0.93768 0.94773 0.96405 0.96839 0.98681 0.98839 0.99047 1.00107 1.00239 1.00486 1.01850 1.02562 1.03848 1.06026 1.08069 1.08555 1.12061 1.12821 1.15304 1.16192 1.17839 1.19024 1.19995 1.20670 1.21319 1.22878 1.23692 1.24920 1.25933 1.26825 1.31252 1.32147 1.33594 1.37217 1.41375 1.44750 1.46734 1.51552 1.51704 1.56471 22.25467 22.34332 22.45957 22.50112 22.56656 22.57072 22.58896 22.59592 22.62409 22.62614 22.62992 22.64885 22.67557 22.67832 22.68535 22.71437 22.72242 22.75397 22.77402 22.78672 22.81025 22.81700 31.56815 31.58307 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 N N C C 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 H 0.010255 0.027072 -0.311559 -0.313272 0.356791 0.366696 0.273133 0.269262 -0.101013 0.059264 0.204065 -0.438966 0.378952 -0.441005 -0.391584 -0.389015 -0.382015 -0.429147 -0.245904 -0.259505 -0.244834 -0.259213 -0.814168 -0.813835 0.289611 0.297334 0.230585 0.230154 0.260635 0.236659 0.234723 0.235078 0.229739 0.229563 0.223006 0.276874 0.222904 0.230180 0.231363 0.231139 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 23 24 N N C C C C C C C C C C C C C C C C C C C C C C 0.010255 0.027072 -0.311559 -0.313272 0.356791 0.366696 0.273133 0.269262 -0.101013 0.059264 0.204065 -0.149355 0.378952 -0.143671 -0.161000 -0.158861 -0.121380 -0.192488 -0.011181 -0.029767 -0.009756 -0.029650 -0.091384 -0.121153 0.00000 -2.54143307e-01 2.56620341e-01 8.23133891e-04 4.56624815e+02 5.63231930e+00 3.18992088e+02 -9.29750147e-03 5.34853085e-03 1.00689361e+02 -9.0500 -4.4025 -0.0006 0.0007 0.0008 5.4999 34.6117 56.8602 87.9429 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 34.6111 56.8600 87.9358 90.6856 104.0419 120.2353 126.4557 145.3020 198.0272 212.5159 215.6661 254.4525 268.6430 300.0896 324.6574 325.0582 360.2135 398.2964 412.7643 430.3550 448.4008 462.4000 465.7054 493.2411 542.0698 546.4586 573.1374 576.3644 587.1072 605.3791 614.1754 615.9555 656.8299 682.7176 700.1504 715.6680 750.9835 758.6229 781.1750 786.8363 788.7492 807.3311 837.1753 855.1862 888.7872 895.8897 928.7343 971.5640 972.1916 978.0470 978.7435 985.3720 993.6751 1007.5307 1010.6399 1023.4071 1029.4592 1043.5290 1049.8238 1053.1300 1074.3954 1092.4692 1109.5339 1127.2806 1167.3010 1174.9123 1176.9495 1214.3193 1234.3234 1243.6423 1268.5251 1288.2658 1295.5494 1305.8313 1329.8109 1350.6762 1385.5137 1388.9179 1394.7833 1396.0962 1401.8066 1418.2399 1438.9145 1447.3459 1459.7038 1463.7506 1467.8033 1472.8623 1485.3103 1491.0932 1498.4217 1504.7269 1546.8181 1562.7459 1588.2045 1610.0580 1611.9480 1618.8856 2969.9459 2973.1087 3039.0508 3045.4835 3086.3184 3112.8786 3128.1201 3129.3307 3130.9754 3145.6149 3149.7910 3159.6183 3165.9080 3166.6569 3171.9970 3174.2566 4.0475 4.3800 1.0398 4.0149 3.6061 4.5792 3.6886 1.1083 3.9830 4.6713 4.9104 4.4458 3.9712 2.7283 4.2748 4.9311 4.5690 6.6755 5.0420 3.6859 4.8406 3.5188 5.1712 6.0309 4.4485 4.2920 3.1434 3.9090 8.4585 3.2545 6.4466 6.7109 6.7103 7.6060 6.4303 2.7241 2.0632 5.2500 2.0251 1.7929 6.2896 1.9860 1.6671 1.8619 2.9035 1.4180 5.2036 1.4126 1.3904 2.9760 1.3820 1.5744 7.4325 1.3640 1.5525 1.4368 3.8189 1.9261 2.1760 1.6253 3.4132 2.0854 2.2692 1.5706 1.6058 1.0648 1.1179 2.9395 2.0390 1.6134 5.6726 1.7415 2.8929 3.3298 4.2119 2.7792 2.9468 1.8048 2.8261 6.0324 1.4733 3.1989 2.5127 3.4196 1.9434 1.0474 1.4180 1.4311 1.0476 3.0150 3.1712 7.1685 5.6973 6.3799 7.5520 7.0311 5.8918 6.8241 1.0378 1.0393 1.0966 1.0966 1.0983 1.0962 1.0886 1.0855 1.0859 1.0905 1.0907 1.0958 1.0962 1.0926 1.0984 1.0980 0.0029 0.0083 0.0047 0.0195 0.0230 0.0390 0.0348 0.0138 0.0920 0.1243 0.1346 0.1696 0.1689 0.1448 0.2655 0.3070 0.3493 0.6239 0.5061 0.4022 0.5734 0.4433 0.6608 0.8645 0.7701 0.7551 0.6084 0.7651 1.7178 0.7027 1.4327 1.5001 1.7057 2.0888 1.8572 0.8220 0.6856 1.7802 0.7281 0.6540 2.3054 0.7627 0.6884 0.8023 1.3514 0.6706 2.6444 0.7856 0.7743 1.6773 0.7800 0.9007 4.3239 0.8158 0.9342 0.8866 2.3846 1.2358 1.4130 1.0621 2.3214 1.4664 1.6459 1.1759 1.2892 0.8660 0.9123 2.5538 1.8303 1.4703 5.3781 1.7029 2.8608 3.3454 4.3884 2.9873 3.3328 2.0513 3.2393 6.9275 1.7057 3.7910 3.0652 4.2206 2.4398 1.3222 1.8000 1.8291 1.3617 3.9495 4.1951 9.5629 8.0316 9.1799 11.2235 10.7389 9.0198 10.5372 5.3935 5.4129 5.9673 5.9925 6.1639 6.2583 6.2758 6.2628 6.2717 6.3573 6.3753 6.4454 6.4736 6.4553 6.5116 6.5181 0.2377 1.3407 0.0092 1.5188 0.0990 0.6153 0.6265 1.8044 0.4626 0.1604 0.1470 1.6240 1.0806 0.6783 2.0449 0.1269 0.1454 1.9688 2.7063 1.4134 5.8387 2.0997 3.0042 2.7232 0.4180 5.8938 0.0000 11.0750 0.3281 2.9369 2.1076 3.9662 0.4974 2.6193 0.4724 0.0009 84.4006 4.0407 0.8188 80.2944 0.1833 15.1985 24.2271 3.9121 2.0899 1.0895 1.9743 0.7685 0.4540 0.0116 5.0381 13.4128 2.1348 0.9160 0.3023 7.6001 7.5444 16.0396 14.9799 0.7216 15.1777 21.6703 8.9592 8.0639 8.4509 0.4419 3.0025 0.6234 12.0036 0.5682 1.0094 4.3313 13.2915 13.2992 10.7411 71.2185 1.6874 18.7495 6.5474 43.8218 9.4966 4.2989 35.1502 3.0648 1.8257 6.3050 13.6462 4.1371 25.2961 21.3078 26.3192 1.2371 17.8916 1.9732 2.1153 7.5098 10.4478 2.0686 73.1004 9.2948 37.4684 1.3570 21.5351 3.3836 17.7571 0.3736 3.8093 27.8059 2.7927 2.3920 18.4042 22.4227 36.1424 35.0318 7 7 6 6 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 1 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.15 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.16 0.00 0.00 -0.27 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 0.31 0.00 0.00 0.21 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 -0.23 -0.02 0.10 -0.32 0.00 0.00 -0.31 0.02 -0.10 -0.32 0.00 0.00 0.01 -0.01 0.13 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