Gaussian 09 GINC-KIMIK2025 CBGUSER 000259646 EM64L-G09RevD.01 20-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 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,9,10,11,12,4,5,13,8,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:40OO1N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s1s4s5;s4;s5;s6;s7;s3s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11706.inp" -scrdir="/scratch/" chk=000259646.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 000259646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 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 1 15.9949146 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 34 3 13 6 8 9 7 8 10 11 24 25 12 26 27 13 28 13 29 14 15 16 17 18 30 19 31 20 32 21 33 22 35 22 36 23 37 23 38 39 40 1.3718 1.0027 1.1903 1.4485 1.502 1.4168 1.3915 1.5024 1.4117 1.3971 1.5081 1.1102 1.1156 1.5088 1.1166 1.1127 1.4104 1.0942 1.4055 1.0937 1.404 1.4017 1.4022 1.4034 1.396 1.0907 1.3985 1.0876 1.3982 1.088 1.3967 1.0894 1.3996 1.0885 1.3978 1.0888 1.3978 1.0891 1.3991 1.0893 1.0876 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 6 6 8 7 7 8 4 4 4 11 11 24 5 5 5 12 12 26 1 1 4 4 4 13 5 5 13 6 6 14 7 7 16 3 3 9 11 11 18 11 11 19 12 12 20 12 12 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 34 13 8 9 9 8 10 10 11 24 25 24 25 25 12 26 27 26 27 27 4 5 5 13 28 28 13 29 29 14 15 15 16 17 17 9 10 10 18 30 30 19 31 31 20 32 32 21 33 33 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 111.401 118.8165 120.5413 121.6678 117.7866 120.6847 120.9524 118.3595 110.9046 110.3165 109.8846 111.0412 109.5719 104.9565 112.4421 110.5399 109.4698 108.8164 110.8006 104.4783 115.5247 121.9536 122.5215 120.5913 120.5114 118.8967 119.9763 120.1856 119.8374 119.6528 120.5671 119.78 119.8842 120.3981 119.7082 123.6617 115.5804 120.7578 120.0333 119.477 120.489 119.9143 120.3189 119.7667 120.0022 120.3748 119.6227 120.0163 120.2135 119.7626 120.1745 119.921 119.9045 120.2722 119.7588 119.969 120.2489 119.7719 119.9791 120.2455 119.8095 119.9446 119.8251 120.0671 120.1077 119.7785 120.1397 120.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 2 2 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 8 10 10 10 7 7 10 10 7 7 8 8 4 4 24 24 25 25 5 5 26 26 27 27 4 4 28 28 5 5 29 29 6 6 15 15 6 6 14 14 7 7 17 17 7 7 16 16 11 11 30 30 11 11 31 31 12 12 32 32 12 12 33 33 14 14 35 35 15 15 36 36 16 16 37 37 17 17 38 38 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 5 9 10 11 24 25 11 24 25 1 5 1 5 13 28 13 28 12 26 27 12 26 27 1 4 1 4 13 29 13 29 14 15 14 15 14 15 16 17 16 17 16 17 3 10 3 10 3 9 3 9 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 40 -178.1753 1.6718 0.0284 179.8969 -92.9153 143.6318 28.3819 86.3055 -37.1473 -152.3973 -0.0684 -179.9146 -179.3188 0.835 -179.7532 -0.0366 -0.5118 179.2048 100.3985 -21.4321 -135.9917 -78.9205 159.2488 44.6893 -0.1084 179.728 179.228 -0.9356 -179.959 0.3505 0.7065 -178.9841 75.8502 -104.2519 -161.1142 18.7836 -45.6309 134.267 130.154 -50.9717 -107.041 71.8333 7.2888 -173.8369 -179.8154 0.3227 0.4635 -179.3985 179.7078 -0.4195 -0.6006 179.272 179.6484 -0.6493 -0.2503 179.452 -179.6519 0.4819 0.2458 -179.6204 178.732 -1.4623 -0.1501 179.6556 -178.8186 2.1874 0.0576 -178.9364 0.0702 -179.9189 -179.6291 0.3818 -0.0619 -179.989 179.8051 -0.122 0.0626 179.9196 -179.7446 0.1124 0.1229 -179.6628 179.1215 -0.6642 0.1144 -179.9608 -179.8965 0.0283 -0.1186 179.9566 179.8084 -0.1164 0.1175 179.8895 -179.7392 0.0328 -0.2105 -179.9826 179.5749 -0.1972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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= 14878 NPrTT= 76779 LenC2= 12956 LenP2D= 41065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00218 0.00549 0.00752 0.01212 0.01491 0.01520 0.01583 0.01685 0.01896 0.01962 0.01982 0.02038 0.02059 0.02077 0.02084 0.02091 0.02093 0.02096 0.02105 0.02106 0.02109 0.02112 0.02114 0.02115 0.02121 0.02126 0.02131 0.02142 0.02291 0.02425 0.02531 0.03393 0.04918 0.05163 0.06445 0.06627 0.10005 0.10526 0.13318 0.13976 0.15447 0.15809 0.15935 0.15983 0.15998 0.16000 0.16000 0.16002 0.16005 0.16011 0.16021 0.16060 0.16483 0.21027 0.21979 0.22001 0.22008 0.22040 0.22717 0.23102 0.23338 0.23469 0.23726 0.23857 0.24406 0.24850 0.25084 0.25270 0.26116 0.30002 0.30886 0.31773 0.31956 0.31994 0.32225 0.32393 0.32582 0.32756 0.34155 0.34402 0.34558 0.34831 0.34894 0.34921 0.34963 0.34998 0.35044 0.35063 0.35093 0.35137 0.35175 0.39185 0.40997 0.41661 0.41694 0.41760 0.41897 0.42363 0.44001 0.44558 0.45207 0.45308 0.45572 0.45784 0.45836 0.45853 0.46154 0.46468 0.47315 0.48623 0.49562 0.49975 0.63748 RFO step: Lambda=-2.26773483D-09. 1 2 0.00044421 0.00000008 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.63083 1.88582 2.44114 2.73430 2.87926 2.70587 2.64843 2.88372 2.70214 2.65636 2.89779 2.09018 2.08649 2.89626 2.09612 2.09078 2.68828 2.07156 2.67947 2.07192 2.67717 2.68121 2.68383 2.68541 2.67200 2.07112 2.66910 2.07353 2.67357 2.07379 2.66648 2.07206 2.67144 2.07134 2.67378 2.07123 2.66976 2.07020 2.67529 2.07015 2.07097 2.06997 1.94490 2.00672 2.09227 2.13001 2.06067 2.11043 2.11704 2.05446 1.97254 1.88866 1.91165 1.90986 1.90110 1.87772 2.01392 1.90728 1.88521 1.89626 1.90358 1.85076 2.02216 2.12317 2.13745 2.10262 2.11529 2.06526 2.10814 2.11482 2.06011 2.10908 2.10231 2.07178 2.10320 2.10872 2.07082 2.17296 2.00747 2.10275 2.10703 2.08083 2.09529 2.10739 2.08831 2.08749 2.10824 2.08604 2.08882 2.10511 2.08385 2.09421 2.09730 2.09122 2.09466 2.09680 2.09169 2.09469 2.09469 2.09137 2.09713 2.09934 2.08998 2.09386 2.08607 2.09908 2.09804 2.08816 2.09786 2.09716 2.88929 -0.28202 0.00423 -3.13534 -1.35406 2.81122 0.76897 1.76355 -0.35436 -2.39661 -0.05371 3.11787 3.11093 -0.00069 -3.10137 0.03568 0.01666 -3.12949 0.90239 -1.24001 3.03720 -2.29434 1.84645 -0.15953 -0.03958 3.07032 -3.12796 -0.01806 -3.06718 0.05817 0.02099 -3.13685 1.97613 -1.17342 -2.20118 0.93247 -0.15283 2.98081 -2.30257 0.87166 -0.15432 3.01990 1.85566 -1.25330 3.12987 -0.01386 -0.00731 3.13216 3.13391 -0.00575 0.00806 -3.13159 3.12958 -0.02221 -0.00420 3.12719 -3.12876 0.01197 0.00505 -3.13741 -3.10521 0.02217 0.00445 3.13183 3.10582 -0.04205 -0.00374 3.13158 0.00090 -3.13929 -3.13041 0.01259 -0.00260 3.13558 3.13986 -0.00515 -0.00204 3.13947 -3.12940 0.01211 0.00062 3.13931 -3.13466 0.00403 0.00163 -3.13771 -3.14137 0.00248 -0.00079 3.13855 -3.13895 0.00038 -0.00116 -3.14005 3.14053 0.00163 0.00186 3.14075 -3.13683 0.00207 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00005 0.00006 0.00017 0.00021 0.00020 0.00018 0.00022 0.00021 -0.00006 -0.00005 -0.00007 -0.00006 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00007 0.00006 0.00008 0.00007 -0.00003 -0.00001 -0.00004 -0.00002 0.00005 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00030 -0.00028 -0.00027 -0.00025 -0.00030 -0.00028 0.00003 0.00001 0.00005 0.00004 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00005 0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00006 0.00011 0.00013 0.00033 0.00037 0.00039 0.00035 0.00039 0.00041 -0.00005 -0.00002 -0.00006 -0.00003 0.00000 -0.00004 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00008 0.00005 0.00008 0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00004 -0.00006 -0.00005 -0.00008 -0.00050 -0.00045 -0.00048 -0.00043 -0.00050 -0.00045 0.00001 0.00000 0.00005 0.00003 0.00000 0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00000 0.00008 0.00009 0.00003 0.00004 -0.00006 -0.00008 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00000 -0.00006 -0.00001 0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00002 2.63080 1.88582 2.44113 2.73426 2.87927 2.70587 2.64842 2.88372 2.70214 2.65635 2.89778 2.09018 2.08650 2.89626 2.09612 2.09079 2.68830 2.07156 2.67947 2.07192 2.67717 2.68120 2.68381 2.68543 2.67199 2.07112 2.66910 2.07353 2.67359 2.07379 2.66647 2.07207 2.67145 2.07134 2.67378 2.07123 2.66975 2.07020 2.67531 2.07015 2.07097 2.06997 1.94486 2.00674 2.09229 2.12999 2.06067 2.11043 2.11704 2.05446 1.97256 1.88863 1.91166 1.90983 1.90113 1.87771 2.01393 1.90728 1.88522 1.89628 1.90356 1.85075 2.02216 2.12318 2.13745 2.10263 2.11529 2.06526 2.10815 2.11482 2.06010 2.10911 2.10227 2.07178 2.10323 2.10869 2.07082 2.17298 2.00747 2.10273 2.10702 2.08081 2.09531 2.10739 2.08829 2.08750 2.10824 2.08604 2.08881 2.10511 2.08382 2.09424 2.09731 2.09123 2.09465 2.09679 2.09169 2.09470 2.09469 2.09136 2.09713 2.09934 2.08999 2.09385 2.08607 2.09907 2.09804 2.08816 2.09786 2.09716 2.88937 -0.28196 0.00434 -3.13521 -1.35373 2.81159 0.76936 1.76389 -0.35397 -2.39620 -0.05376 3.11785 3.11086 -0.00072 -3.10137 0.03563 0.01667 -3.12951 0.90237 -1.24005 3.03717 -2.29435 1.84642 -0.15956 -0.03950 3.07037 -3.12788 -0.01801 -3.06722 0.05817 0.02095 -3.13685 1.97613 -1.17344 -2.20121 0.93240 -0.15289 2.98073 -2.30306 0.87121 -0.15481 3.01947 1.85516 -1.25375 3.12988 -0.01386 -0.00725 3.13219 3.13391 -0.00573 0.00803 -3.13161 3.12955 -0.02226 -0.00420 3.12718 -3.12873 0.01200 0.00505 -3.13740 -3.10514 0.02226 0.00447 3.13187 3.10576 -0.04213 -0.00375 3.13155 0.00090 -3.13927 -3.13039 0.01262 -0.00260 3.13559 3.13986 -0.00514 -0.00208 3.13946 -3.12946 0.01209 0.00064 3.13929 -3.13462 0.00403 0.00163 -3.13770 -3.14138 0.00246 -0.00079 3.13855 -3.13897 0.00037 -0.00110 -3.14002 3.14054 0.00162 0.00182 3.14074 -3.13683 0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001954 0.000444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.336937e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 34 3 13 6 8 9 7 8 10 11 24 25 12 26 27 13 28 13 29 14 15 16 17 18 30 19 31 20 32 21 33 22 35 22 36 23 37 23 38 39 40 1.3922 0.9979 1.2918 1.4469 1.5236 1.4319 1.4015 1.526 1.4299 1.4057 1.5334 1.1061 1.1041 1.5326 1.1092 1.1064 1.4226 1.0962 1.4179 1.0964 1.4167 1.4188 1.4202 1.4211 1.414 1.096 1.4124 1.0973 1.4148 1.0974 1.411 1.0965 1.4137 1.0961 1.4149 1.096 1.4128 1.0955 1.4157 1.0955 1.0959 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 2 6 6 8 7 7 8 4 4 4 11 11 24 5 5 5 12 12 26 1 1 4 4 4 13 5 5 13 6 6 14 7 7 16 3 3 9 11 11 18 11 11 19 12 12 20 12 12 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 34 13 8 9 9 8 10 10 11 24 25 24 25 25 12 26 27 26 27 27 4 5 5 13 28 28 13 29 29 14 15 15 16 17 17 9 10 10 18 30 30 19 31 31 20 32 32 21 33 33 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 111.4345 114.9766 119.8784 122.0404 118.0674 120.9187 121.2973 117.712 113.0183 108.2123 109.5293 109.4269 108.9252 107.5855 115.3891 109.2793 108.0145 108.648 109.0672 106.0407 115.8614 121.6488 122.4669 120.4713 121.1974 118.3308 120.7877 121.1705 118.0356 120.8411 120.4534 118.704 120.5045 120.8205 118.6493 124.5017 115.0193 120.4789 120.7237 119.2225 120.0512 120.7443 119.6513 119.6043 120.7935 119.521 119.6804 120.6137 119.3957 119.9896 120.1667 119.8183 120.0149 120.1377 119.8451 120.017 120.0167 119.8268 120.1565 120.2835 119.7468 119.9696 119.5229 120.2682 120.2088 119.6427 120.1984 120.1587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 34 34 2 2 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 8 10 10 10 7 7 10 10 7 7 8 8 4 4 24 24 25 25 5 5 26 26 27 27 4 4 28 28 5 5 29 29 6 6 15 15 6 6 14 14 7 7 17 17 7 7 16 16 11 11 30 30 11 11 31 31 12 12 32 32 12 12 33 33 14 14 35 35 15 15 36 36 16 16 37 37 17 17 38 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 4 5 9 10 11 24 25 11 24 25 1 5 1 5 13 28 13 28 12 26 27 12 26 27 1 4 1 4 13 29 13 29 14 15 14 15 14 15 16 17 16 17 16 17 3 10 3 10 3 9 3 9 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 165.544 -16.1585 0.2423 -179.6416 -77.582 161.071 44.0589 101.0438 -20.3032 -137.3154 -3.0772 178.6406 178.2429 -0.0393 -177.6953 2.0441 0.9543 -179.3063 51.7029 -71.0472 174.0185 -131.4558 105.7941 -9.1403 -2.2676 175.9165 -179.2189 -1.0348 -175.7364 3.3327 1.2027 -179.7282 113.2238 -67.2318 -126.1181 53.4263 -8.7567 170.7877 -131.9273 49.9424 -8.842 173.0276 106.3215 -71.8089 179.3281 -0.7939 -0.4185 179.4594 179.5596 -0.3295 0.462 -179.4271 179.3118 -1.2728 -0.2405 179.175 -179.265 0.6856 0.2891 -179.7603 -177.9157 1.2703 0.2548 179.4407 177.9503 -2.4093 -0.2141 179.4263 0.0516 -179.8678 -179.359 0.7215 -0.1487 179.6555 179.9006 -0.2952 -0.1166 179.8783 -179.3013 0.6936 0.0358 179.8694 -179.6025 0.2311 0.0932 -179.7774 -179.9875 0.1419 -0.045 179.8257 -179.8489 0.0218 -0.0662 -179.9116 179.9389 0.0935 0.1064 179.9518 -179.7268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,9,10,11,12,4,5,13,8,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:40OO1N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s1s4s5;s4;s5;s6;s7;s3s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.283119 0.000000 5.587688 1.190257 0.000000 2.358885 4.193837 3.783008 0.000000 2.434051 4.692753 3.712288 2.480083 0.000000 2.771757 5.211715 5.047488 1.502000 3.848087 0.000000 2.907198 6.014975 4.936140 3.850637 1.502357 5.064774 0.000000 1.371834 4.941548 4.216359 1.416820 1.411686 2.534989 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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 1.13226 0.85944 0.94435 0.90395 1.14085 1.15320 1.17606 0.32180 0.37630 0.39091 1.13256 0.85901 0.98444 0.89336 1.15064 1.10993 1.09436 0.25095 0.35112 0.35381 1.16012 0.82973 0.93942 0.78903 1.10991 0.84847 0.83762 0.12710 0.17619 0.18681 1.17433 0.81383 0.75539 0.37808 0.89891 0.85935 0.85165 -0.21421 0.02711 0.01574 1.17427 0.81390 0.74628 0.35900 0.89094 0.87243 0.86563 -0.22764 0.04293 0.00627 1.17416 0.81414 0.71426 0.77407 0.88621 0.91078 0.91862 0.14572 0.18802 0.21226 1.17419 0.81410 0.71455 0.76385 0.90076 0.91123 0.89367 0.19928 0.24029 0.16869 1.17441 0.81369 0.77093 0.39241 0.97911 0.78534 0.78492 0.15889 0.12389 0.12935 1.17432 0.81390 0.74895 0.58960 0.95316 0.84659 0.83214 0.20048 0.17653 0.15944 1.17437 0.81388 0.75275 0.60035 0.95118 0.84033 0.82891 0.22132 0.16737 0.15774 1.17439 0.81392 0.75906 0.36154 0.85939 0.89910 0.83351 -0.02325 -0.16771 0.00332 1.17438 0.81395 0.75798 0.34762 0.91654 0.85917 0.82110 -0.21541 -0.07091 0.03120 1.17436 0.81383 0.76833 0.36926 0.93444 0.83634 0.83137 -0.10819 0.11091 0.13231 1.17435 0.81399 0.75244 0.53986 0.87566 0.90707 0.85117 0.22416 0.03009 0.20577 1.17436 0.81403 0.75257 0.53801 0.86132 0.92836 0.84084 0.16047 0.20147 0.15443 1.17436 0.81403 0.75235 0.54484 0.91193 0.88588 0.83325 0.13229 0.21549 0.19847 1.17434 0.81398 0.75111 0.54198 0.93239 0.87169 0.83236 0.20435 0.08669 0.17443 1.17439 0.81410 0.75524 0.51285 0.85805 0.92982 0.83377 0.09623 0.15241 0.11220 1.17439 0.81412 0.75656 0.50601 0.86829 0.91038 0.84151 0.18904 -0.02223 0.18843 1.17439 0.81412 0.75679 0.50951 0.93337 0.86630 0.82048 0.15659 0.04075 0.14331 1.17439 0.81409 0.75632 0.51699 0.91814 0.88060 0.82174 0.02736 0.16681 0.15990 1.17438 0.81415 0.75495 0.52265 0.85804 0.92079 0.84383 0.10130 0.08288 0.17330 1.17439 0.81414 0.75564 0.52498 0.91064 0.87816 0.83258 0.01975 0.13630 0.20192 0.51047 0.26403 0.50461 0.24939 0.51498 0.29367 0.50799 0.23587 0.50970 0.21603 0.51043 0.22055 0.51677 0.21967 0.52032 0.24568 0.52009 0.24229 0.52030 0.23267 0.47358 0.16770 0.52025 0.25327 0.51957 0.25124 0.51902 0.24781 0.51872 0.24786 0.51984 0.24841 0.51889 0.24459 2.3375 3.8467 -3.1582 5.4987 -117.9283 -144.9973 -135.0536 0.8158 -4.4945 14.9525 14.7314 -12.3376 -2.3938 0.8158 -4.4945 14.9525 51.1739 103.0822 -20.2981 6.7317 -22.8423 34.6495 12.1733 29.2656 -28.0821 -2.1924 -6284.6212 -3473.7484 -1117.9866 18.7001 -92.7178 -102.3963 288.2397 -72.1183 47.3245 -1630.8585 -1271.2421 -802.3012 161.3291 19.6283 -5.6918 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 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,9,10,11,12,4,5,13,8,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:40OO1N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s1s4s5;s4;s5;s6;s7;s3s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.338612 0.000000 5.632222 1.291794 0.000000 2.393219 4.197299 3.805378 0.000000 2.464113 4.761288 3.728668 2.508614 0.000000 2.799852 5.217821 5.098360 1.523640 3.891050 0.000000 2.947512 6.113986 4.968002 3.901881 1.526001 5.126878 0.000000 1.392174 4.981688 4.240521 1.431886 1.429909 2.558405 2.572095 0.000000 3.671235 2.798183 2.539524 1.401489 2.859053 2.559560 4.383061 2.429585 0.000000 3.717746 3.570697 2.416492 2.852562 1.405687 4.375280 2.556028 2.426933 2.465852 0.000000 3.266363 6.004492 5.903931 2.549535 4.584234 1.533445 5.698910 3.290270 3.502001 5.144143 0.000000 2.973071 7.210898 6.118553 4.520529 2.585195 5.483696 1.532635 3.135375 5.254267 3.748285 5.685258 0.000000 4.187671 2.311019 1.446929 2.451523 2.454962 3.863670 3.860398 2.796932 1.422578 1.417912 4.710369 4.944364 0.000000 3.365958 7.359157 7.152573 3.597947 5.237551 2.566302 6.065581 3.916426 4.755362 6.064861 1.416696 5.739401 5.872157 0.000000 4.356444 5.699398 5.757545 3.201246 5.142177 2.563200 6.351601 4.078730 3.679353 5.415716 1.418833 6.339126 4.794944 2.439449 0.000000 3.472211 8.495241 7.415857 5.482166 3.756037 6.230543 2.564331 4.072420 6.388003 5.012161 6.415430 1.420221 6.196489 6.198120 7.244662 0.000000 3.500008 7.217632 6.189669 4.720594 3.117960 5.617647 2.569071 3.545635 5.372370 4.050643 5.479339 1.421055 5.091977 5.525364 5.867051 2.443702 0.000000 4.497754 8.278708 8.099771 4.800702 6.258608 3.868879 6.990213 5.056955 5.841617 7.060195 2.460309 6.433762 6.888597 1.413960 2.820683 6.853070 5.957461 0.000000 5.281028 6.842165 6.896162 4.509830 6.178629 3.865914 7.240160 5.183508 5.002525 6.509718 2.461087 6.975206 5.994611 2.821447 1.412425 7.814200 6.276835 2.443706 0.000000 4.321459 9.598035 8.552301 6.435383 4.945337 6.999446 3.869020 5.099293 7.421806 6.194243 6.908613 2.464954 7.322054 6.449693 7.685552 1.414794 2.826024 6.844038 8.021787 0.000000 4.339543 8.483205 7.508965 5.795586 4.474783 6.455716 3.867372 4.684388 6.563104 5.440455 6.045401 2.460221 6.409302 5.802952 6.399491 2.820730 1.411041 5.944457 6.529991 2.445115 0.000000 5.344827 8.058446 7.992533 5.177056 6.679192 4.381534 7.533351 5.603561 5.949232 7.260650 2.848144 7.022214 6.946211 2.450851 2.450237 7.638766 6.322539 1.413667 1.414905 7.633399 6.313279 0.000000 4.700425 9.595690 8.595877 6.574418 5.239359 7.103611 4.380786 5.358971 7.500933 6.375658 6.741996 2.848619 7.416263 6.265090 7.302789 2.448954 2.451523 6.406400 7.426879 1.412776 1.415704 7.002512 0.000000 3.843918 4.937578 5.082669 2.144366 4.638291 1.106077 5.979751 3.432680 2.645927 4.861098 2.168669 6.482795 4.058548 3.311759 2.816091 7.272786 6.617984 4.512454 4.160498 8.088263 7.500778 4.856418 8.194576 0.000000 2.541342 6.054276 5.848677 2.159934 4.141571 1.104125 5.166697 2.749351 3.355824 4.854583 2.160744 5.474064 4.549512 2.629110 3.453163 5.990579 5.814274 4.038368 4.617449 6.752214 6.592469 4.854566 7.029988 1.783381 0.000000 3.086001 6.614777 5.504425 4.257391 2.162589 5.373756 1.109218 2.944085 4.824005 3.178183 6.127338 2.160211 4.395225 6.420859 6.955488 2.619773 3.461262 7.455182 7.920847 4.032173 4.619362 8.149758 4.850969 6.194588 5.208083 0.000000 4.020283 6.109160 4.867045 4.652313 2.144075 5.999664 1.106394 3.457481 4.855447 2.608811 6.571134 2.163555 4.024477 7.030964 7.074398 3.185608 2.943067 7.902026 7.940754 4.413562 4.237258 8.326544 4.838873 6.778645 6.139976 1.769941 0.000000 4.569921 2.496629 2.771752 2.181166 3.954466 2.800359 5.478190 3.439574 1.096222 3.445091 3.685791 6.329679 2.169228 5.056044 3.637638 7.453447 6.376559 6.088790 4.971048 8.451862 7.514573 6.058711 8.481891 2.449063 3.692965 5.893482 5.922851 0.000000 4.637326 3.852214 2.568265 3.948075 2.184833 5.471092 2.790727 3.437637 3.443901 1.096413 6.204669 4.038312 2.161943 7.101718 6.398149 5.298532 4.340282 8.041869 7.426524 6.492794 5.732644 8.192115 6.677811 5.929972 5.935596 3.413070 2.382945 4.324123 0.000000 3.022227 7.826039 7.534807 3.785458 5.240162 2.761587 5.907165 3.884598 5.091982 6.229475 2.173538 5.568344 6.175735 1.095989 3.431884 5.812558 5.590353 2.180035 3.917392 6.076279 5.861166 3.443620 6.101678 3.579040 2.367972 6.086770 6.949559 5.492290 7.264686 0.000000 4.778047 4.772836 4.984630 3.098661 5.081599 2.763565 6.431433 4.182526 3.139802 5.067276 2.181165 6.636088 4.219335 3.435672 1.097266 7.678869 6.189490 3.917933 2.174896 8.255041 6.887030 3.441483 7.900185 2.726167 3.816434 7.065971 7.039647 2.878578 6.002477 4.340438 0.000000 3.714829 8.755614 7.670671 5.752365 4.019773 6.492133 2.763336 4.345116 6.658611 5.266436 6.884170 2.181114 6.460493 6.685673 7.836858 1.097404 3.439531 7.478365 8.524921 2.177961 3.918087 8.365870 3.440900 7.486266 6.113930 2.356615 3.378354 7.722268 5.526850 6.164223 8.240141 0.000000 3.744849 6.391560 5.394357 4.372989 2.881298 5.388124 2.768526 3.411115 4.791488 3.491657 5.232698 2.179750 4.413386 5.518553 5.393133 3.437691 1.096490 5.941151 5.825286 3.922493 2.177161 6.089670 3.444339 6.295990 5.785200 3.825377 2.965097 5.742832 3.756576 5.768313 5.564699 4.346217 0.000000 0.997933 6.928292 6.086115 3.242270 2.541310 3.772358 2.484550 1.987316 4.404422 3.925771 4.068292 2.146189 4.676716 3.990381 5.068677 2.487659 2.822189 4.937777 5.845214 3.339195 3.591088 5.793219 3.811893 4.828043 3.515933 2.635922 3.569231 5.378076 4.685347 3.613030 5.525975 2.817163 3.317406 0.000000 4.996731 9.317433 9.081940 5.681519 6.954727 4.742760 7.511288 5.770604 6.810766 7.878703 3.449810 6.790982 7.824217 2.177626 3.916776 7.004640 6.338642 1.096104 3.438753 6.807600 6.118304 2.179478 6.366910 5.427244 4.718477 7.912674 8.456033 7.113628 8.840171 2.507871 5.014031 7.617400 6.479931 5.303137 0.000000 6.213471 6.941746 7.098845 5.241353 6.828024 4.738679 7.923151 5.968348 5.496428 6.986404 3.450928 7.685251 6.383419 3.917481 2.176488 8.612430 6.867274 3.438517 1.096049 8.804619 7.103411 2.180569 8.104440 4.901308 5.584077 8.681973 8.522364 5.349681 7.825976 5.013427 2.499946 9.372837 6.292359 6.748974 4.347015 0.000000 5.043367 10.577540 9.533712 7.286412 5.867736 7.746997 4.741078 5.956018 8.336899 7.151115 7.673092 3.453864 8.282387 7.083911 8.538969 2.177971 3.921513 7.453179 8.850454 1.095502 3.440263 8.347365 2.179696 8.835179 7.377123 4.708582 5.285442 9.360391 7.446486 6.588218 9.165019 2.503096 5.017983 4.081602 7.283487 9.675074 0.000000 5.070883 8.723102 7.819580 6.260149 5.154952 6.856049 4.741361 5.316827 6.940846 5.965023 6.243341 3.449607 6.808041 6.005336 6.379085 3.916198 2.173713 5.920747 6.301379 3.438511 1.095479 6.074904 2.180307 7.859834 7.115138 5.588384 5.025887 7.812305 6.242844 6.229735 6.867534 5.013563 2.502657 4.445582 6.095701 6.742738 4.347156 0.000000 6.308400 8.965874 8.910199 6.240676 7.618623 5.477422 8.393700 6.607482 6.973199 8.195822 3.944051 7.759824 7.913302 3.445086 3.443958 8.326777 6.940509 2.182035 2.182514 8.166810 6.745515 1.095912 7.401776 5.930009 5.929563 9.049331 9.152238 7.066128 9.081844 4.350539 4.346457 9.113212 6.721794 6.667536 2.514361 2.514622 8.843616 6.362180 0.000000 5.613232 10.573054 9.602616 7.503022 6.304911 7.912696 5.476122 6.347893 8.461074 7.428930 7.403326 3.943999 8.429551 6.781260 7.917361 3.442891 3.443725 6.723900 7.871157 2.180045 2.182257 7.295664 1.095382 9.006590 7.824005 5.925447 5.910861 9.407627 7.731881 6.628431 8.589265 4.346609 4.348436 4.760927 6.534364 8.515723 2.514088 2.513257 7.549429 0.000000 0.2638052 0.2170053 0.1382093 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= 253 254 254 254 254 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 13030 LenP2D= 41249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.11D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.812805849977 -975.936143882677 -0.123338032700 -976.092564055029 -0.156420172352 -975.500701762192 0.591862292837 -976.080210112991 -0.579508350799 -976.152797232992 -0.072587120001 -976.152955392209 -0.000158159217 -976.153215416767 -0.000260024558 -976.153238400483 -0.000022983716 -976.153243102958 -0.000004702475 -976.153344156820 -0.000101053862 -976.153344631922 -0.000000475103 -976.153344431743 0.000000200179 -976.153344834756 -0.000000403013 -976.153344866212 -0.000000031456 -976.153344867268 -0.000000001057 -976.153344867379 -0.000000000111 -976.153344867409 -0.000000000030 -976.153344867397 0.000000000012 -976.153344867 19 9.724204016054e+02 -5.781276923497e+03 2.078260592096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.19653173e-01 1.51341886e+00 -1.24253195e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 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 1 0.009034805 0.020199073 -0.018633720 -0.115533279 -0.051333353 0.043557633 0.122789874 0.042587559 -0.035109065 0.000694870 -0.006227391 -0.001031178 -0.000275083 -0.003325515 -0.002018577 -0.006966165 -0.003222894 -0.019610134 0.005389361 -0.005338528 -0.011113770 -0.002171093 -0.008995120 0.007132593 -0.004939584 -0.003130123 0.002874348 0.002942480 -0.002701838 0.002018173 -0.001840726 -0.004907682 -0.006698186 0.002988932 -0.004387448 -0.005488764 -0.004201307 0.002807810 -0.001056697 0.005991418 0.002742822 -0.003314193 -0.002032577 -0.002863901 0.001043411 0.002770219 -0.002316877 -0.000799465 -0.005256553 0.000867069 -0.001079383 0.004176198 0.008833481 0.000406810 -0.008193857 -0.002062567 0.007224854 0.010694021 -0.000611004 0.003405414 -0.006764593 0.007861852 0.003166382 -0.003507815 0.007587190 0.005870825 0.004366123 0.006685708 0.006211187 0.002185963 0.001378073 0.004605266 0.001131955 -0.001272055 0.006560750 0.003252358 -0.002181994 0.000087502 -0.002094196 0.004579612 0.001773460 -0.001387573 -0.001636275 0.000627616 -0.000027767 -0.002540119 0.001840247 0.001163271 0.000415830 -0.002624030 -0.002298571 -0.005670639 -0.000812772 0.002395505 -0.004669608 -0.002798374 -0.004641079 0.000544514 -0.000442076 -0.009730539 -0.002613955 0.001778357 0.001984930 0.004961361 -0.000202036 -0.003914655 -0.000574975 0.003057890 0.004358891 -0.000189662 0.001461474 -0.002408006 0.003314051 0.001641697 -0.002181944 0.004088938 0.003250117 0.002055787 0.003318579 0.003236414 0.122789874 0.018062676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.179540424417 -976.179574692275 -0.000034267857 -976.179574536565 0.000000155710 -976.179574843108 -0.000000306543 -976.179574879684 -0.000000036576 -976.179574891925 -0.000000012241 -976.179574893647 -0.000000001722 -976.179574893896 -0.000000000249 -976.179574893844 0.000000000052 -976.179574893871 -0.000000000027 -976.179574894 10 9.712683210044e+02 -5.770783551159e+03 2.073749839615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 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 -18.811617 -18.781821 -14.077433 -9.992796 -9.941916 -9.940267 -9.937568 -9.935730 -9.933637 -9.929845 -9.929506 -9.928897 -9.927316 -9.927016 -9.925712 -9.923561 -9.916268 -9.910970 -9.904897 -9.904647 -9.904177 -9.902615 -9.901858 -1.009756 -0.993480 -0.809589 -0.800810 -0.776929 -0.746729 -0.734633 -0.705760 -0.696052 -0.686432 -0.671589 -0.641604 -0.634148 -0.621959 -0.569484 -0.563100 -0.549846 -0.544905 -0.536477 -0.518045 -0.501135 -0.477641 -0.462080 -0.455387 -0.436417 -0.429563 -0.423711 -0.411397 -0.406105 -0.404256 -0.398258 -0.393913 -0.389789 -0.383404 -0.379289 -0.373637 -0.370630 -0.365888 -0.358074 -0.349282 -0.340188 -0.333027 -0.324798 -0.321760 -0.318807 -0.311988 -0.307750 -0.300555 -0.297461 -0.293414 -0.249552 -0.246599 -0.239273 -0.224177 -0.218867 -0.216031 -0.161019 -0.128938 -0.064557 -0.064260 -0.053781 -0.036683 -0.031774 -0.026505 0.040515 0.065551 0.077412 0.080698 0.089362 0.093186 0.096055 0.108940 0.113874 0.116668 0.119177 0.126132 0.128551 0.132134 0.135887 0.138578 0.141535 0.144545 0.150430 0.155349 0.159498 0.162796 0.170315 0.178444 0.185198 0.189899 0.193998 0.207634 0.211288 0.216079 0.224948 0.230068 0.236098 0.244602 0.251262 0.257510 0.264188 0.275041 0.276782 0.279238 0.281818 0.293721 0.296241 0.303000 0.312803 0.319763 0.320185 0.330036 0.331183 0.334837 0.338858 0.340516 0.347477 0.350474 0.353955 0.355616 0.361473 0.369427 0.370838 0.373523 0.377640 0.384202 0.388896 0.390137 0.398352 0.400502 0.404826 0.407182 0.412123 0.416322 0.418049 0.427293 0.430224 0.438466 0.441925 0.456252 0.457572 0.466144 0.481180 0.482835 0.486286 0.506329 0.522482 0.532249 0.540894 0.547734 0.562139 0.570544 0.576040 0.581500 0.586374 0.596913 0.605253 0.611421 0.622356 0.625274 0.633804 0.641181 0.646861 0.657396 0.664995 0.680964 0.689471 0.690612 0.704425 0.707351 0.717887 0.728420 0.755908 0.771636 0.805053 0.828319 0.852135 0.867574 0.874240 0.894241 0.894602 0.902989 0.912781 0.920199 0.930165 0.943024 0.956857 0.984238 0.993197 0.998304 1.006581 1.024716 1.039787 1.051292 1.075392 1.079981 1.096100 1.120041 1.123641 1.134930 1.154030 1.164865 1.177640 1.195416 1.213750 1.243683 1.274358 1.295211 1.322107 1.333094 1.358697 1.380969 1.427184 1.436286 1.476015 1.491475 1.607083 1.760670 22.262384 22.337716 22.366768 22.526644 22.534293 22.542542 22.555036 22.557310 22.594875 22.620531 22.643457 22.653631 22.660356 22.671534 22.682478 22.694554 22.709425 22.753230 22.770816 22.791199 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13227 0.85944 0.94540 0.90513 1.15189 1.08799 1.22231 0.31705 0.30942 0.46091 1.13274 0.85891 0.99096 0.93006 0.98830 1.24993 1.04233 0.22503 0.43459 0.38684 1.16034 0.82959 0.94641 0.83796 0.97428 0.93313 0.80913 0.07196 0.20107 0.24945 1.17437 0.81386 0.75451 0.39883 0.88615 0.89337 0.80986 -0.21979 -0.10186 0.14430 1.17432 0.81395 0.74634 0.38517 0.88258 0.89205 0.83126 -0.15594 -0.10987 0.12042 1.17420 0.81412 0.71653 0.76687 0.89612 0.89801 0.90522 0.18235 0.16426 0.19404 1.17421 0.81410 0.71497 0.73685 0.87647 0.88477 0.93556 0.13204 0.14594 0.28715 1.17447 0.81363 0.77030 0.43570 0.95762 0.77244 0.78861 0.08317 0.08937 0.16612 1.17436 0.81392 0.74993 0.59662 0.95124 0.88358 0.78198 0.23046 0.13100 0.19073 1.17439 0.81390 0.75237 0.61523 0.93180 0.88940 0.78708 0.21447 0.16268 0.21054 1.17443 0.81398 0.75741 0.38704 0.79709 0.90211 0.86939 0.11572 -0.17965 -0.13030 1.17440 0.81394 0.74952 0.43280 0.81962 0.87955 0.88184 0.10070 -0.08119 -0.14174 1.17439 0.81388 0.76753 0.38387 0.92567 0.83960 0.82252 -0.09082 0.04338 0.17769 1.17441 0.81405 0.75422 0.54803 0.80396 0.91104 0.89336 0.22301 0.06116 0.22394 1.17439 0.81403 0.75143 0.55788 0.80041 0.93558 0.87683 0.19798 0.18123 0.08705 1.17439 0.81404 0.74978 0.55303 0.80808 0.90528 0.90026 0.20118 0.09572 0.23213 1.17439 0.81401 0.75182 0.55366 0.81819 0.91305 0.88088 0.20833 0.08864 0.12994 1.17442 0.81415 0.75540 0.51998 0.79430 0.93462 0.87414 0.18350 0.14353 0.03370 1.17442 0.81414 0.75553 0.52130 0.79970 0.91241 0.89093 0.22245 -0.03763 0.17516 1.17442 0.81414 0.75602 0.52872 0.80879 0.90564 0.88744 0.20833 0.07664 0.05866 1.17442 0.81413 0.75655 0.53833 0.80164 0.89930 0.90085 0.16732 0.01506 0.15573 1.17442 0.81418 0.75473 0.53473 0.79755 0.92411 0.88081 0.19676 0.06935 0.09978 1.17443 0.81416 0.75595 0.54534 0.80073 0.92236 0.87735 0.16227 0.13905 0.04570 0.51115 0.26069 0.51004 0.25570 0.50880 0.25114 0.50887 0.24345 0.50761 0.20917 0.50992 0.22302 0.51594 0.24782 0.51621 0.25124 0.51544 0.23674 0.51357 0.23613 0.46850 0.15040 0.51639 0.26034 0.51613 0.25885 0.51522 0.25081 0.51494 0.25088 0.51610 0.25706 0.51495 0.25007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N 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 H -0.391799 -0.239703 -0.013304 0.446399 0.419701 -0.711716 -0.702061 -0.051429 -0.503819 -0.551867 0.492784 0.370565 0.142299 -0.407165 -0.376799 -0.433885 -0.332898 -0.227739 -0.228418 -0.218806 -0.223323 -0.246414 -0.237332 0.228161 0.234259 0.240065 0.247677 0.283226 0.267061 0.236237 0.232553 0.247827 0.250301 0.381107 0.223267 0.225016 0.233966 0.234187 0.226839 0.234982 0.00000 1.60579195e+00 2.24607094e+00 -4.56372836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0815 5.7089 -1.1600 7.1131 -126.2436 -153.9374 -128.8471 -4.1367 -4.0596 9.2217 10.0991 -17.5947 7.4956 -4.1367 -4.0596 9.2217 54.3143 238.5375 25.2586 78.8463 21.2191 -3.4654 7.8837 23.0181 -23.1259 -21.6248 -5463.9334 -5287.4539 -905.4592 -103.7444 -240.8167 -434.4765 208.3460 -56.9453 -18.3569 -1583.3662 -974.3090 -917.1682 32.1150 38.6409 -66.0078 0 -976.1795749 2.222E-9 4.89E-6 7.5084338,-13.0812285,5.5727948,-3.075568,-3.0182441,6.8560748 C01 [X(C20H17N1O2)] 1.6057919 2.2460709 -0.4563728 @ -0.000006318 -0.000009442 -0.000000563 0.000001851 -0.000002154 -0.000004539 -0.000001770 0.000010022 -0.000008606 0.000002127 -0.000002229 0.000003178 -0.000001015 -0.000007105 0.000002802 -0.000004530 0.000003769 0.000004865 -0.000000698 0.000001034 -0.000003037 0.000000721 0.000016370 -0.000001670 -0.000000124 0.000006674 -0.000010929 0.000004416 0.000006482 -0.000012895 0.000004546 0.000004996 -0.000003779 0.000007504 -0.000000607 -0.000011597 -0.000003476 -0.000016084 0.000009067 -0.000001817 0.000006409 0.000007149 0.000000282 -0.000000765 0.000002512 -0.000005934 -0.000008242 0.000000911 -0.000001667 0.000007632 0.000005924 0.000002377 -0.000002957 0.000003371 -0.000000228 0.000000504 0.000004391 0.000001578 0.000006092 0.000008487 -0.000000140 -0.000013436 0.000002377 0.000000196 -0.000002515 0.000006331 0.000003706 0.000001305 -0.000010565 -0.000002880 0.000002561 0.000005000 -0.000003001 0.000000666 -0.000002103 -0.000002634 0.000000851 -0.000003386 0.000001448 -0.000000133 -0.000003890 -0.000001387 0.000001670 -0.000000091 -0.000000313 -0.000001550 -0.000004247 -0.000000936 0.000000732 0.000003303 0.000000809 -0.000000890 0.000000601 -0.000001232 0.000001428 -0.000002937 0.000001205 -0.000003388 -0.000003286 -0.000001158 -0.000001962 0.000001095 -0.000000447 0.000000999 0.000006093 0.000002487 -0.000001487 0.000004171 -0.000000039 -0.000000962 -0.000000879 0.000002962 -0.000001759 -0.000000343 0.000002348 -0.000000413 0.000005878 0.000001183 -0.000002114 0.000001839 286.2194999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,9,10,11,12,4,5,13,8,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:40OO1N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s1s4s5;s4;s5;s6;s7;s3s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259646 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,9,10,11,12,4,5,13,8,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:40OO1N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s1s4s5;s4;s5;s6;s7;s3s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12977.inp" -scrdir="/scratch/" chk=000259646-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 000259646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 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 1 15.9949146 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 1.0078250 1.0078250 0 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 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| 0.000162 0.000050 0.103471 0.027360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.453152e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1749.5858414941 264 620 264 80 80 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 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,9,10,11,12,4,5,13,8,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:40OO1N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s1s4s5;s4;s5;s6;s7;s3s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.338611 0.000000 5.632222 1.291793 0.000000 2.393219 4.197299 3.805378 0.000000 2.464113 4.761288 3.728668 2.508614 0.000000 2.799853 5.217821 5.098360 1.523641 3.891051 0.000000 2.947511 6.113985 4.968002 3.901880 1.526000 5.126878 0.000000 1.392173 4.981689 4.240522 1.431886 1.429909 2.558405 2.572095 0.000000 3.671235 2.798184 2.539524 1.401488 2.859054 2.559559 4.383060 2.429585 0.000000 3.717745 3.570697 2.416492 2.852561 1.405687 4.375280 2.556027 2.426933 2.465851 0.000000 3.266364 6.004492 5.903931 2.549535 4.584234 1.533445 5.698910 3.290270 3.502000 5.144143 0.000000 2.973071 7.210898 6.118553 4.520529 2.585195 5.483697 1.532635 3.135374 5.254267 3.748285 5.685258 0.000000 4.187670 2.311020 1.446930 2.451522 2.454962 3.863670 3.860397 2.796932 1.422578 1.417911 4.710369 4.944364 0.000000 3.365958 7.359157 7.152573 3.597947 5.237551 2.566302 6.065581 3.916426 4.755362 6.064861 1.416696 5.739401 5.872157 0.000000 4.356444 5.699398 5.757545 3.201246 5.142176 2.563200 6.351600 4.078730 3.679352 5.415716 1.418833 6.339126 4.794943 2.439449 0.000000 3.472211 8.495241 7.415858 5.482166 3.756038 6.230544 2.564332 4.072420 6.388004 5.012162 6.415431 1.420222 6.196489 6.198120 7.244662 0.000000 3.500008 7.217632 6.189669 4.720594 3.117959 5.617647 2.569070 3.545635 5.372369 4.050643 5.479339 1.421055 5.091976 5.525364 5.867051 2.443702 0.000000 4.497754 8.278708 8.099771 4.800702 6.258608 3.868879 6.990213 5.056955 5.841617 7.060195 2.460310 6.433762 6.888597 1.413959 2.820684 6.853071 5.957462 0.000000 5.281028 6.842164 6.896162 4.509831 6.178629 3.865913 7.240159 5.183508 5.002524 6.509718 2.461087 6.975207 5.994610 2.821446 1.412425 7.814201 6.276836 2.443706 0.000000 4.321459 9.598035 8.552302 6.435383 4.945338 6.999447 3.869021 5.099292 7.421806 6.194244 6.908614 2.464955 7.322054 6.449693 7.685552 1.414794 2.826024 6.844038 8.021788 0.000000 4.339543 8.483204 7.508965 5.795585 4.474783 6.455716 3.867371 4.684387 6.563104 5.440455 6.045401 2.460221 6.409301 5.802952 6.399490 2.820730 1.411041 5.944458 6.529991 2.445115 0.000000 5.344827 8.058446 7.992533 5.177056 6.679191 4.381534 7.533351 5.603561 5.949231 7.260650 2.848144 7.022215 6.946210 2.450851 2.450237 7.638767 6.322539 1.413668 1.414905 7.633399 6.313279 0.000000 4.700424 9.595690 8.595877 6.574417 5.239359 7.103611 4.380786 5.358971 7.500932 6.375658 6.741996 2.848620 7.416262 6.265089 7.302788 2.448954 2.451523 6.406400 7.426879 1.412776 1.415704 7.002511 0.000000 3.843919 4.937578 5.082669 2.144367 4.638291 1.106077 5.979751 3.432680 2.645926 4.861097 2.168669 6.482796 4.058547 3.311759 2.816091 7.272787 6.617985 4.512454 4.160497 8.088263 7.500778 4.856418 8.194576 0.000000 2.541342 6.054277 5.848678 2.159934 4.141571 1.104126 5.166697 2.749351 3.355824 4.854583 2.160744 5.474065 4.549513 2.629110 3.453163 5.990579 5.814274 4.038367 4.617449 6.752214 6.592469 4.854567 7.029987 1.783382 0.000000 3.086001 6.614778 5.504426 4.257391 2.162590 5.373757 1.109218 2.944085 4.824006 3.178184 6.127338 2.160210 4.395225 6.420859 6.955488 2.619773 3.461262 7.455182 7.920848 4.032173 4.619362 8.149758 4.850969 6.194588 5.208083 0.000000 4.020283 6.109159 4.867045 4.652313 2.144076 5.999665 1.106394 3.457481 4.855447 2.608811 6.571135 2.163555 4.024477 7.030965 7.074398 3.185609 2.943066 7.902026 7.940755 4.413563 4.237258 8.326544 4.838873 6.778645 6.139977 1.769941 0.000000 4.569921 2.496629 2.771753 2.181166 3.954466 2.800359 5.478190 3.439574 1.096222 3.445091 3.685791 6.329679 2.169229 5.056044 3.637637 7.453448 6.376559 6.088789 4.971047 8.451862 7.514572 6.058710 8.481891 2.449062 3.692965 5.893483 5.922852 0.000000 4.637325 3.852214 2.568266 3.948074 2.184833 5.471092 2.790726 3.437637 3.443901 1.096413 6.204668 4.038311 2.161943 7.101718 6.398148 5.298533 4.340282 8.041869 7.426524 6.492794 5.732643 8.192115 6.677811 5.929972 5.935596 3.413070 2.382945 4.324123 0.000000 3.022227 7.826039 7.534807 3.785458 5.240162 2.761587 5.907165 3.884598 5.091982 6.229475 2.173538 5.568344 6.175735 1.095989 3.431884 5.812559 5.590353 2.180035 3.917392 6.076279 5.861166 3.443620 6.101678 3.579040 2.367971 6.086771 6.949560 5.492290 7.264686 0.000000 4.778047 4.772836 4.984631 3.098662 5.081599 2.763566 6.431433 4.182527 3.139802 5.067277 2.181164 6.636089 4.219336 3.435672 1.097266 7.678870 6.189491 3.917933 2.174895 8.255042 6.887030 3.441482 7.900185 2.726168 3.816434 7.065972 7.039648 2.878578 6.002478 4.340438 0.000000 3.714829 8.755614 7.670671 5.752365 4.019773 6.492134 2.763336 4.345116 6.658611 5.266436 6.884171 2.181114 6.460493 6.685674 7.836858 1.097403 3.439531 7.478366 8.524922 2.177962 3.918087 8.365870 3.440901 7.486266 6.113930 2.356614 3.378354 7.722268 5.526849 6.164224 8.240142 0.000000 3.744848 6.391559 5.394357 4.372988 2.881297 5.388124 2.768525 3.411115 4.791487 3.491657 5.232698 2.179750 4.413385 5.518553 5.393132 3.437692 1.096490 5.941151 5.825286 3.922494 2.177161 6.089670 3.444339 6.295990 5.785200 3.825376 2.965097 5.742832 3.756575 5.768314 5.564699 4.346217 0.000000 0.997933 6.928292 6.086115 3.242270 2.541310 3.772359 2.484550 1.987315 4.404422 3.925771 4.068293 2.146189 4.676716 3.990381 5.068677 2.487659 2.822188 4.937778 5.845214 3.339195 3.591087 5.793219 3.811893 4.828043 3.515933 2.635922 3.569232 5.378076 4.685346 3.613030 5.525976 2.817163 3.317406 0.000000 4.996731 9.317433 9.081940 5.681519 6.954727 4.742760 7.511288 5.770604 6.810766 7.878703 3.449811 6.790982 7.824217 2.177626 3.916776 7.004640 6.338642 1.096104 3.438753 6.807600 6.118305 2.179479 6.366910 5.427244 4.718476 7.912675 8.456034 7.113628 8.840171 2.507870 5.014031 7.617401 6.479932 5.303137 0.000000 6.213470 6.941746 7.098845 5.241353 6.828024 4.738678 7.923151 5.968348 5.496428 6.986403 3.450927 7.685251 6.383419 3.917480 2.176488 8.612430 6.867274 3.438517 1.096049 8.804619 7.103410 2.180568 8.104439 4.901308 5.584077 8.681973 8.522364 5.349681 7.825976 5.013427 2.499946 9.372837 6.292358 6.748974 4.347015 0.000000 5.043366 10.577539 9.533711 7.286412 5.867736 7.746997 4.741078 5.956017 8.336899 7.151115 7.673092 3.453864 8.282386 7.083911 8.538968 2.177970 3.921513 7.453179 8.850454 1.095502 3.440263 8.347365 2.179696 8.835179 7.377122 4.708582 5.285442 9.360391 7.446485 6.588218 9.165019 2.503096 5.017982 4.081601 7.283487 9.675073 0.000000 5.070883 8.723102 7.819581 6.260149 5.154952 6.856050 4.741361 5.316827 6.940846 5.965023 6.243342 3.449607 6.808042 6.005336 6.379085 3.916198 2.173713 5.920747 6.301380 3.438511 1.095479 6.074904 2.180306 7.859835 7.115139 5.588384 5.025887 7.812306 6.242844 6.229736 6.867535 5.013563 2.502658 4.445582 6.095702 6.742738 4.347156 0.000000 6.308400 8.965874 8.910199 6.240676 7.618623 5.477422 8.393699 6.607482 6.973199 8.195822 3.944051 7.759824 7.913301 3.445086 3.443958 8.326778 6.940509 2.182035 2.182514 8.166810 6.745516 1.095912 7.401776 5.930008 5.929563 9.049331 9.152238 7.066128 9.081843 4.350539 4.346456 9.113213 6.721795 6.667537 2.514362 2.514621 8.843616 6.362181 0.000000 5.613231 10.573054 9.602616 7.503022 6.304911 7.912696 5.476122 6.347893 8.461074 7.428930 7.403327 3.943999 8.429550 6.781260 7.917360 3.442891 3.443725 6.723900 7.871158 2.180045 2.182258 7.295664 1.095381 9.006590 7.824005 5.925446 5.910861 9.407627 7.731881 6.628431 8.589265 4.346609 4.348436 4.760927 6.534365 8.515722 2.514088 2.513256 7.549430 0.000000 C20H17NO2 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 0 286.2194999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,6,7,9,10,11,12,4,5,13,8,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:40OO1N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s1s4s5;s4;s5;s6;s7;s3s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2638053 0.2170053 0.1382093 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= 14878 NPrTT= 76779 LenC2= 13030 LenP2D= 41249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.11D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.858188070345 -975.966648429722 -0.108460359377 -976.003850097229 -0.037201667507 -974.274109145257 1.729740951972 -975.898699867137 -1.624590721880 -976.102229052874 -0.203529185737 -976.171272601073 -0.069043548199 -976.178338879799 -0.007066278727 -976.179417705470 -0.001078825670 -976.179486704947 -0.000068999477 -976.179500096775 -0.000013391828 -976.179586192366 -0.000086095591 -976.179585513650 0.000000678715 -976.179586408499 -0.000000894849 -976.179586684121 -0.000000275622 -976.179587150231 -0.000000466110 -976.179587157122 -0.000000006891 -976.179587157997 -0.000000000874 -976.179587158033 -0.000000000036 -976.179587158054 -0.000000000022 -976.179587158 20 9.712683080995e+02 -5.770783776070e+03 2.073750039318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134211. 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= 34980 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= 1.47D-14 1.00D-09 XBig12= 8.03D+02 1.40D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 6.12D+02 5.52D+00. 120 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.56D+00 1.41D-01. 120 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.12D-03 6.89D-03. 93 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 4.68D-07 7.32D-05. 13 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 5.14D-11 1.11D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 8.42D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 589 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.621 55.874 249.658 -33.888 -0.313 176.382 561.956 184.557 495.272 -142.306 -42.865 392.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4468S 2018-02-20T21:31:33.000+01:00 -18.81161 -18.78181 -14.07743 -9.99279 -9.94192 -9.94027 -9.93756 -9.93573 -9.93364 -9.92985 -9.92950 -9.92890 -9.92731 -9.92701 -9.92571 -9.92356 -9.91627 -9.91097 -9.90489 -9.90464 -9.90417 -9.90261 -9.90186 -1.00975 -0.99348 -0.80959 -0.80082 -0.77692 -0.74673 -0.73463 -0.70576 -0.69605 -0.68643 -0.67159 -0.64160 -0.63415 -0.62196 -0.56948 -0.56310 -0.54985 -0.54491 -0.53648 -0.51804 -0.50114 -0.47765 -0.46207 -0.45538 -0.43642 -0.42956 -0.42371 -0.41140 -0.40610 -0.40425 -0.39825 -0.39391 -0.38979 -0.38340 -0.37929 -0.37363 -0.37064 -0.36589 -0.35807 -0.34928 -0.34019 -0.33303 -0.32480 -0.32176 -0.31881 -0.31198 -0.30775 -0.30055 -0.29746 -0.29341 -0.24954 -0.24660 -0.23927 -0.22418 -0.21887 -0.21604 -0.16101 -0.12893 -0.06455 -0.06426 -0.05378 -0.03669 -0.03178 -0.02651 0.04053 0.06555 0.07740 0.08070 0.08936 0.09320 0.09607 0.10894 0.11388 0.11667 0.11918 0.12613 0.12856 0.13214 0.13589 0.13858 0.14154 0.14455 0.15043 0.15535 0.15950 0.16280 0.17032 0.17845 0.18519 0.18991 0.19404 0.20763 0.21129 0.21607 0.22494 0.23007 0.23609 0.24460 0.25126 0.25753 0.26419 0.27503 0.27678 0.27923 0.28182 0.29378 0.29627 0.30301 0.31280 0.31979 0.32020 0.33007 0.33117 0.33482 0.33888 0.34052 0.34747 0.35045 0.35397 0.35562 0.36145 0.36942 0.37086 0.37351 0.37766 0.38420 0.38886 0.39013 0.39837 0.40052 0.40485 0.40729 0.41211 0.41634 0.41807 0.42728 0.43028 0.43846 0.44192 0.45626 0.45756 0.46614 0.48119 0.48279 0.48630 0.50635 0.52248 0.53226 0.54088 0.54774 0.56218 0.57054 0.57603 0.58150 0.58637 0.59688 0.60526 0.61143 0.62234 0.62529 0.63378 0.64121 0.64682 0.65737 0.66499 0.68097 0.68947 0.69061 0.70444 0.70735 0.71788 0.72843 0.75589 0.77163 0.80505 0.82830 0.85212 0.86760 0.87424 0.89423 0.89459 0.90299 0.91277 0.92020 0.93017 0.94301 0.95685 0.98424 0.99319 0.99831 1.00656 1.02474 1.03979 1.05126 1.07538 1.07998 1.09613 1.12005 1.12366 1.13489 1.15401 1.16486 1.17764 1.19539 1.21373 1.24367 1.27437 1.29522 1.32210 1.33313 1.35870 1.38098 1.42722 1.43629 1.47602 1.49148 1.60708 1.76070 22.26239 22.33772 22.36677 22.52664 22.53430 22.54255 22.55504 22.55731 22.59487 22.62053 22.64346 22.65363 22.66036 22.67153 22.68248 22.69455 22.70942 22.75323 22.77082 22.79120 31.45880 41.47535 41.53021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N 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 H -0.391799 -0.239727 -0.013267 0.446227 0.419557 -0.711680 -0.701732 -0.051405 -0.503545 -0.551918 0.492636 0.370063 0.142188 -0.407135 -0.376657 -0.433830 -0.332594 -0.227790 -0.228393 -0.218768 -0.223385 -0.246455 -0.237346 0.228186 0.234278 0.240036 0.247654 0.283182 0.267106 0.236239 0.232571 0.247861 0.250221 0.381140 0.223265 0.225006 0.233948 0.234219 0.226859 0.234985 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 O O N C C C C C C C C C C C C C C C C C C C C -0.010660 -0.239727 -0.013267 0.446227 0.419557 -0.249217 -0.214042 -0.051405 -0.220363 -0.284812 0.492636 0.370063 0.142188 -0.170897 -0.144086 -0.185969 -0.082373 -0.004525 -0.003387 0.015180 0.010834 -0.019596 -0.002361 0.00000 2.47219053e+00 1.21574868e+00 -4.91962545e-01 2.62621458e+02 5.58740168e+01 2.49657937e+02 -3.38883494e+01 -3.12923551e-01 1.76382073e+02 -9.0967 -3.8977 -0.9417 0.0004 0.0006 0.0007 14.5056 26.4210 34.3593 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 8.7088 26.3956 33.8813 40.6863 42.9823 64.5550 105.9143 132.9657 163.2684 169.4072 188.7754 226.8025 243.6688 257.3634 288.0959 308.9710 352.7235 381.1574 390.1977 402.2947 402.3936 441.2034 456.3596 485.0367 505.8679 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