Gaussian 09 GINC-KIMIK2024 CBGUSER 000154430 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.2335999999998 0 1 AuxInfo=1/0/N:25,24,21,19,17,16,20,14,13,23,15,12,11,9,8,22,10,7,5,18,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s7s8;s5;s7;s10;s8;s9;s11;s12s13;s14s15;s2s10;s11;s12;s15;s3s18;s20s22;s19;s21s24;s13;s14;s16;s17;s19;s20;s21;s23;s24;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29903.inp" -scrdir="/scratch/" chk=000154430.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 24 24 25 4 6 18 36 22 37 5 6 8 10 7 9 11 9 13 14 12 18 15 19 16 20 16 26 17 27 17 21 28 29 22 24 30 23 31 25 32 23 33 25 34 35 1.3625 1.3625 1.3699 0.9729 1.3625 0.9726 1.3908 1.409 1.4237 1.4295 1.3907 1.4237 1.4295 1.4503 1.4111 1.4112 1.4131 1.4172 1.4129 1.4172 1.3945 1.4056 1.3961 1.0869 1.3961 1.0869 1.3945 1.4058 1.0884 1.0885 1.3966 1.3966 1.0884 1.3923 1.0884 1.3923 1.0885 1.3875 1.0865 1.3874 1.086 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 22 1 5 4 4 8 1 4 6 6 9 5 5 9 7 7 8 5 5 12 7 7 15 10 10 16 8 8 16 9 9 17 11 11 17 12 12 13 14 14 15 2 2 10 11 11 24 12 12 23 15 15 25 3 3 18 20 20 22 19 19 25 21 21 24 2 3 4 4 5 5 5 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 24 24 24 25 25 25 36 37 5 6 8 10 10 7 7 9 11 11 9 13 13 8 14 14 12 18 18 15 19 19 16 20 20 16 26 26 17 27 27 17 21 21 13 28 28 15 29 29 10 22 22 24 30 30 23 31 31 25 32 32 18 23 23 22 33 33 25 34 34 24 35 35 109.1028 109.1095 120.9655 121.775 117.9483 120.2566 121.795 120.981 121.7764 117.9423 120.2605 121.7972 119.9886 116.3881 123.5632 120.0014 116.3836 123.5549 119.1015 123.7038 117.1913 119.0997 123.7007 117.1962 119.3826 120.4272 120.1897 122.3439 121.3085 116.3385 122.3474 121.3135 116.3297 119.3919 120.4225 120.1852 120.9126 120.6537 118.4283 120.9048 118.4319 120.6578 122.1492 115.9719 121.878 121.8755 120.7562 117.3682 120.9249 120.5088 118.5663 120.9269 120.5131 118.56 120.886 119.2028 119.9112 119.6669 119.3156 121.0174 119.9172 119.9542 120.1285 119.6613 120.1286 120.2101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 37 37 1 1 6 6 5 4 4 10 10 4 4 8 8 1 1 4 4 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 5 5 18 18 5 5 12 12 7 7 19 19 7 7 15 15 10 10 20 20 10 10 16 16 8 8 26 26 9 9 27 27 11 11 21 21 11 11 17 17 2 2 10 10 11 11 30 30 12 12 31 31 15 15 32 32 3 3 18 18 19 19 34 34 2 2 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 18 18 22 22 5 5 5 5 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 25 10 22 18 23 8 10 8 10 7 9 13 9 13 12 18 12 18 9 11 9 11 8 14 8 14 15 19 15 19 7 14 7 14 16 26 16 26 17 27 17 27 16 20 16 20 2 22 2 22 17 21 17 21 24 30 24 30 13 28 13 28 23 31 23 31 12 28 12 28 15 29 15 29 14 29 14 29 25 32 25 32 3 23 3 23 25 34 25 34 22 33 22 33 24 35 24 35 20 33 20 33 21 35 21 35 -179.9042 -0.2422 179.9902 0.0412 64.1495 -115.8333 -6.1182 173.899 -0.0189 6.0273 -176.6927 -173.9902 3.2899 177.4233 -1.8809 -2.5588 178.1369 -64.1445 115.8487 6.1313 -173.8755 -5.9957 176.7236 174.0112 -3.2695 -177.4523 1.8552 2.5406 -178.1518 -0.0273 177.0494 -177.1031 -0.0264 -1.8506 179.294 175.3221 -3.5332 1.8477 -179.3061 -175.3264 3.5199 0.2461 -179.5077 179.5954 -0.1584 -0.799 179.5589 179.8844 0.2423 -0.2479 179.5221 -179.6003 0.1698 -179.5614 0.5311 -0.2417 179.8509 1.1771 -179.683 -179.0685 0.0713 -0.0062 179.972 -179.7579 0.2202 -0.3451 -179.5037 178.5636 -0.595 0.328 179.4873 -178.5722 0.5871 -1.158 179.7015 179.0714 -0.0692 -0.0123 -179.9824 179.756 -0.2142 0.2298 -179.8216 179.8928 -0.1586 0.1526 -179.9105 -179.937 -0.0001 0.0969 -179.971 -179.8817 0.0504 -0.0841 179.9855 179.8866 -0.0438 179.9338 0.0029 -0.0157 -179.9465 0.015 179.9454 -179.9218 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79962 LenC2= 12778 LenP2D= 41289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.24D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.01593 0.01632 0.01729 0.01766 0.01852 0.01858 0.01887 0.01914 0.01930 0.01962 0.01975 0.01983 0.02012 0.02029 0.02036 0.02068 0.02074 0.02087 0.02090 0.02094 0.02105 0.02106 0.02119 0.02150 0.02162 0.02187 0.02187 0.02192 0.02196 0.02210 0.02226 0.02227 0.02459 0.06163 0.15617 0.15996 0.15997 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16024 0.16072 0.16183 0.21099 0.22003 0.22430 0.22569 0.22660 0.22857 0.24207 0.24470 0.24609 0.24791 0.24939 0.24984 0.25022 0.25064 0.25177 0.25602 0.25880 0.31577 0.34975 0.34987 0.34991 0.34995 0.34997 0.35043 0.35172 0.35220 0.35271 0.35298 0.35555 0.37234 0.38415 0.38549 0.40278 0.40726 0.40839 0.41019 0.41609 0.42955 0.42975 0.43680 0.43892 0.44821 0.45008 0.45501 0.45588 0.45751 0.45894 0.45907 0.46187 0.46534 0.47015 0.47285 0.50577 0.50733 0.52081 0.52844 0.52986 0.54030 RFO step: Lambda=-1.67372011D-06. 1 2 3 0.00144932 0.00000539 0.00000002 0.00014247 0.00014224 0.00014224 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 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 2.94859 2.92735 2.63113 1.87791 2.67299 1.86380 2.63673 2.51024 2.79129 2.73759 2.63077 2.78179 2.73993 2.76609 2.73335 2.73513 2.72206 2.68476 2.71635 2.69254 2.72818 2.69308 2.61722 2.06518 2.61908 2.06585 2.73217 2.69757 2.07141 2.07201 2.66726 2.65112 2.07159 2.65414 2.06863 2.65013 2.07179 2.67280 2.07296 2.69358 2.06972 2.07015 1.91005 1.95794 2.92047 2.23002 1.90446 2.25715 2.12156 2.88929 2.24749 1.90236 2.24152 2.13930 2.14180 2.02125 2.12013 2.13949 2.01427 2.12939 2.08671 2.12636 2.07012 2.07125 2.12596 2.08598 2.06523 2.09205 2.12591 2.13963 2.08217 2.06138 2.13780 2.08414 2.06123 2.07215 2.07904 2.13200 2.13192 2.06245 2.08881 2.13151 2.08740 2.06427 2.08204 2.10000 2.10115 2.10228 2.08106 2.09984 2.10762 2.08192 2.09365 2.10526 2.07834 2.09959 1.98609 2.18326 2.11383 2.08160 2.10396 2.09762 2.09768 2.09456 2.09095 2.09613 2.09701 2.09004 -3.13955 0.00233 -3.14031 0.00100 2.83184 -0.31674 0.02947 -3.11911 -0.00062 -0.02725 3.12041 3.12069 -0.01484 -3.12410 0.01374 0.00974 -3.13560 -2.87382 0.27130 -0.02877 3.11634 0.02707 -3.12359 -3.11780 0.01473 3.12894 -0.01062 -0.00870 3.13492 -0.00014 -3.13208 3.13506 0.00312 0.01037 -3.13354 -3.12525 0.01404 -0.01068 3.13457 3.12190 -0.01603 0.00049 3.13978 -3.13748 0.00182 0.00290 -3.13899 3.14078 -0.00111 -0.00197 3.14110 3.13765 -0.00247 -3.14088 0.00096 0.00275 -3.13859 -0.00512 3.13713 3.13881 -0.00213 -0.00107 3.14084 3.13815 -0.00313 -0.00065 3.14027 -3.13996 0.00097 0.00070 -3.13917 3.13868 -0.00119 0.00603 -3.13726 -3.13708 0.00281 0.00052 -3.14103 -3.13955 0.00209 -0.00095 3.14091 3.14093 -0.00039 -0.00105 3.14142 3.14029 -0.00042 -0.00043 -3.14153 3.14085 -0.00025 0.00119 -3.14146 -3.14045 0.00009 -3.14012 0.00098 0.00117 -3.14092 -0.00094 -3.14148 3.13978 -0.00076 -0.00039 0.00001 0.00006 0.00005 0.00019 0.00002 0.00013 0.00024 -0.00024 -0.00005 0.00017 0.00000 -0.00007 0.00003 -0.00002 -0.00008 0.00006 0.00003 0.00005 0.00005 0.00009 0.00002 -0.00003 0.00005 0.00001 0.00004 0.00004 0.00005 0.00000 0.00001 -0.00003 -0.00006 0.00000 -0.00003 0.00001 -0.00005 0.00001 0.00005 0.00000 0.00011 0.00000 0.00000 -0.00006 -0.00002 -0.00010 0.00003 -0.00007 0.00004 0.00003 0.00030 -0.00007 -0.00009 0.00010 -0.00001 0.00012 0.00009 -0.00021 0.00008 0.00008 -0.00016 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00005 -0.00001 0.00007 -0.00005 0.00000 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00012 0.00010 0.00006 0.00004 -0.00011 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00004 0.00006 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 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0.00164 0.00087 0.00058 -0.00019 0.00000 -0.00006 0.00001 -0.00005 0.00007 -0.00017 0.00012 -0.00012 -0.00006 -0.00004 0.00002 0.00004 -0.00069 -0.00045 0.00017 0.00041 0.00005 0.00003 0.00011 0.00009 -0.00237 0.00064 0.00018 0.00012 0.00051 0.00005 0.00005 0.00032 -0.00126 -0.00012 0.00074 0.00005 -0.00004 0.00000 -0.00001 -0.00016 0.00016 0.00006 0.00010 0.00017 0.00033 0.00004 -0.00005 0.00011 0.00002 0.00009 0.00005 0.00016 0.00001 0.00003 -0.00010 -0.00019 0.00003 -0.00006 0.00002 -0.00016 0.00003 0.00009 -0.00001 0.00028 0.00001 0.00001 -0.00045 -0.00019 -0.00264 0.00200 -0.00057 0.00030 0.00027 0.00409 -0.00234 0.00059 -0.00031 -0.00028 -0.00001 0.00039 -0.00038 0.00034 0.00035 -0.00069 -0.00024 0.00030 -0.00006 0.00006 -0.00009 0.00003 -0.00007 -0.00001 0.00008 -0.00034 -0.00007 0.00041 -0.00016 -0.00006 0.00022 0.00005 -0.00005 -0.00001 0.00001 -0.00008 0.00006 -0.00003 0.00016 -0.00013 -0.00012 0.00012 -0.00001 -0.00002 -0.00024 0.00026 0.00007 -0.00016 0.00009 -0.00001 -0.00014 0.00015 -0.00022 0.00012 0.00011 -0.00009 0.00020 -0.00011 0.00001 0.00019 -0.00020 0.00004 0.00013 -0.00018 0.00103 0.00018 -0.00069 -0.00010 0.00639 0.00636 0.00100 0.00098 -0.00236 0.00056 0.00100 0.00058 0.00102 -0.00042 -0.00056 -0.00045 -0.00059 -0.00399 -0.00383 0.00164 0.00180 -0.00001 0.00009 -0.00016 -0.00006 -0.00026 -0.00021 -0.00008 -0.00003 -0.00099 -0.00111 -0.00145 -0.00157 -0.00086 -0.00126 -0.00043 -0.00083 0.00015 -0.00028 0.00025 -0.00017 -0.00032 -0.00006 -0.00019 0.00007 -0.00059 0.00025 -0.00073 0.00012 0.00013 0.00013 0.00009 0.00008 -0.00011 -0.00013 -0.00006 -0.00009 0.00051 0.00073 0.00024 0.00046 -0.00018 -0.00023 0.00009 0.00004 0.00012 -0.00011 0.00051 0.00029 -0.00010 -0.00023 0.00032 0.00019 -0.00005 0.00008 -0.00004 0.00008 -0.00002 -0.00011 -0.00003 -0.00011 0.00121 0.00065 0.00035 -0.00021 -0.00002 -0.00008 0.00000 -0.00005 0.00009 -0.00009 0.00015 -0.00003 -0.00006 -0.00005 0.00003 0.00003 -0.00052 -0.00034 0.00010 0.00028 0.00008 0.00008 0.00014 0.00013 2.94622 2.92798 2.63131 1.87803 2.67350 1.86385 2.63678 2.51056 2.79003 2.73748 2.63151 2.78184 2.73989 2.76608 2.73334 2.73498 2.72222 2.68482 2.71646 2.69271 2.72851 2.69312 2.61717 2.06529 2.61910 2.06594 2.73222 2.69773 2.07141 2.07204 2.66716 2.65092 2.07161 2.65408 2.06865 2.64997 2.07181 2.67289 2.07296 2.69386 2.06973 2.07016 1.90960 1.95776 2.91783 2.23202 1.90389 2.25745 2.12183 2.89338 2.24515 1.90295 2.24120 2.13902 2.14179 2.02163 2.11974 2.13983 2.01462 2.12870 2.08646 2.12665 2.07006 2.07131 2.12587 2.08601 2.06516 2.09204 2.12599 2.13929 2.08211 2.06179 2.13765 2.08408 2.06146 2.07220 2.07899 2.13199 2.13193 2.06238 2.08888 2.13148 2.08756 2.06414 2.08192 2.10012 2.10114 2.10226 2.08082 2.10010 2.10768 2.08176 2.09374 2.10525 2.07820 2.09974 1.98587 2.18337 2.11394 2.08151 2.10417 2.09751 2.09769 2.09475 2.09075 2.09618 2.09714 2.08987 -3.13852 0.00251 -3.14100 0.00089 2.83822 -0.31038 0.03047 -3.11813 -0.00299 -0.02669 3.12140 3.12127 -0.01383 -3.12453 0.01319 0.00929 -3.13618 -2.87781 0.26747 -0.02713 3.11815 0.02706 -3.12350 -3.11796 0.01467 3.12869 -0.01083 -0.00877 3.13489 -0.00113 -3.13319 3.13360 0.00155 0.00951 -3.13479 -3.12568 0.01321 -0.01054 3.13429 3.12216 -0.01620 0.00016 3.13972 -3.13767 0.00189 0.00230 -3.13873 3.14005 -0.00098 -0.00183 3.14123 3.13774 -0.00239 -3.14099 0.00082 0.00269 -3.13868 -0.00462 3.13786 3.13905 -0.00166 -0.00124 3.14060 3.13824 -0.00310 -0.00054 3.14017 -3.13945 0.00125 0.00060 -3.13939 3.13900 -0.00100 0.00599 -3.13718 -3.13712 0.00289 0.00049 -3.14114 -3.13958 0.00198 0.00025 3.14156 3.14128 -0.00059 -0.00107 3.14134 3.14030 -0.00047 -0.00034 3.14157 3.14100 -0.00027 0.00113 -3.14151 -3.14042 0.00012 -3.14064 0.00064 0.00126 -3.14064 -0.00085 -3.14140 3.13992 -0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000059 0.006822 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.172143e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 24 24 25 4 6 18 36 22 37 5 6 8 10 7 9 11 9 13 14 12 18 15 19 16 20 16 26 17 27 17 21 28 29 22 24 30 23 31 25 32 23 33 25 34 35 1.5603 1.5491 1.3923 0.9937 1.4145 0.9863 1.3953 1.3284 1.4771 1.4487 1.3921 1.4721 1.4499 1.4637 1.4464 1.4474 1.4405 1.4207 1.4374 1.4248 1.4437 1.4251 1.385 1.0928 1.386 1.0932 1.4458 1.4275 1.0961 1.0965 1.4115 1.4029 1.0962 1.4045 1.0947 1.4024 1.0963 1.4144 1.097 1.4254 1.0952 1.0955 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 22 1 5 4 4 8 1 4 6 6 9 5 5 9 7 7 8 5 5 12 7 7 15 10 10 16 8 8 16 9 9 17 11 11 17 12 12 13 14 14 15 2 2 10 11 11 24 12 12 23 15 15 25 3 3 18 20 20 22 19 19 25 21 21 24 2 3 4 4 5 5 5 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 24 24 24 25 25 25 36 37 5 6 8 10 10 7 7 9 11 11 9 13 13 8 14 14 12 18 18 15 19 19 16 20 20 16 26 26 17 27 27 17 21 21 13 28 28 15 29 29 10 22 22 24 30 30 23 31 31 25 32 32 18 23 23 22 33 33 25 34 34 24 35 35 109.4379 112.1819 167.3305 127.7709 109.1174 129.3251 121.5564 165.5442 128.7718 108.9975 128.4294 122.5728 122.716 115.8088 121.4743 122.5837 115.409 122.0052 119.5594 121.8312 118.6091 118.6737 121.8085 119.5177 118.3288 119.8657 121.8054 122.5916 119.2997 118.1086 122.4871 119.4125 118.1 118.7254 119.1202 122.1543 122.15 118.1699 119.6801 122.1268 119.5991 118.2741 119.292 120.3211 120.3869 120.4518 119.2361 120.3121 120.7576 119.285 119.9575 120.6224 119.0799 120.2977 113.7949 125.0915 121.1137 119.267 120.5481 120.1848 120.1881 120.0094 119.8026 120.0997 120.1497 119.7506 -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 = 0.0003|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 36 37 37 1 1 6 6 5 4 4 10 10 4 4 8 8 1 1 4 4 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 5 5 18 18 5 5 12 12 7 7 19 19 7 7 15 15 10 10 20 20 10 10 16 16 8 8 26 26 9 9 27 27 11 11 21 21 11 11 17 17 2 2 10 10 11 11 30 30 12 12 31 31 15 15 32 32 3 3 18 18 19 19 34 2 2 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 18 18 22 22 5 5 5 5 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 10 22 18 23 8 10 8 10 7 9 13 9 13 12 18 12 18 9 11 9 11 8 14 8 14 15 19 15 19 7 14 7 14 16 26 16 26 17 27 17 27 16 20 16 20 2 22 2 22 17 21 17 21 24 30 24 30 13 28 13 28 23 31 23 31 12 28 12 28 15 29 15 29 14 29 14 29 25 32 25 32 3 23 3 23 25 34 25 34 22 33 22 33 24 35 24 35 20 33 20 33 21 35 21 -179.8831 0.1336 -179.9265 0.057 162.2523 -18.148 1.6887 -178.7117 -0.0358 -1.5612 178.786 178.8022 -0.8505 -178.9978 0.7875 0.5583 -179.6564 -164.6576 15.5442 -1.6485 178.5533 1.5508 -178.9687 -178.6368 0.8437 179.2752 -0.6087 -0.4983 179.6177 -0.008 -179.4548 179.6254 0.1787 0.5941 -179.5384 -179.0634 0.8042 -0.612 179.5979 178.8719 -0.9182 0.0279 179.8964 -179.7643 0.1042 0.1661 -179.8506 179.9533 -0.0634 -0.1126 179.9718 179.7741 -0.1414 -179.9594 0.0548 0.1575 -179.8282 -0.2936 179.7441 179.8406 -0.1218 -0.0611 179.9567 179.8028 -0.1795 -0.0374 179.9244 -179.9065 0.0553 0.0401 -179.861 179.8328 -0.0683 0.3457 -179.7519 -179.7415 0.1609 0.0295 -179.9677 -179.883 0.1197 -0.0547 179.9611 179.9622 -0.0221 -0.0602 179.99 179.9254 -0.0243 -0.0246 180.0037 179.9575 -0.0141 0.0683 -179.9922 -179.9344 0.005 -179.9155 0.0562 0.0669 -179.9613 -0.0538 -179.9934 179.8961 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 AuxInfo=1/0/N:25,24,21,19,17,16,20,14,13,23,15,12,11,9,8,22,10,7,5,18,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s7s8;s5;s7;s10;s8;s9;s11;s12s13;s14s15;s2s10;s11;s12;s15;s3s18;s20s22;s19;s21s24;s13;s14;s16;s17;s19;s20;s21;s23;s24;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.464709 0.000000 5.992796 2.696624 0.000000 1.362548 2.657887 5.163252 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6.182176 5.886125 7.628298 7.555129 0.000000 6.003387 7.112045 8.909432 4.816446 4.248168 4.529398 3.471314 2.775157 2.200922 5.215753 3.967582 5.106837 2.641344 1.093203 3.452268 3.957820 2.131495 6.591331 5.392021 6.416773 4.645527 7.627728 7.564024 6.200407 5.889192 1.929643 0.000000 6.870485 5.868327 6.304188 5.316222 3.936337 6.098629 6.017298 3.469903 4.688415 3.462126 7.250710 2.186303 2.150140 4.995056 7.394948 1.096141 6.357107 4.642238 8.518140 2.723282 8.764930 4.894297 4.122353 9.704958 9.815279 2.442652 4.372039 0.000000 6.840675 8.751269 10.885668 6.106078 6.026511 5.302201 3.924446 4.695826 3.470447 7.248898 3.465594 7.398882 4.999075 2.150420 2.189617 6.359166 1.096462 8.519839 4.657921 8.763195 2.735706 9.706043 9.824051 4.920942 4.131895 4.372004 2.442470 6.813993 0.000000 3.193837 6.303265 8.987607 4.009318 5.198564 2.755753 2.738367 5.200948 4.206754 6.552440 2.181199 7.683395 6.594427 4.937949 3.463161 7.656352 4.659496 7.019039 1.096237 8.992051 3.930358 8.424705 9.322895 2.173086 3.448208 6.967304 6.021330 8.670260 5.611494 0.000000 7.386530 5.317392 4.670132 5.988547 4.674554 7.118047 7.485308 4.981072 6.418834 3.468185 8.875791 2.180699 4.115967 7.100027 9.320286 2.735030 8.485469 3.925077 9.962534 1.094671 10.738635 3.427186 2.169436 11.275328 11.628515 4.781101 6.671486 2.492624 9.088636 9.863842 0.000000 7.331118 9.874402 12.300030 7.115034 7.488675 5.969511 4.662751 6.425856 4.985085 8.873605 3.460657 9.327082 7.107504 4.124295 2.181971 8.491976 2.742727 9.965709 3.930463 10.742013 1.096342 11.282000 11.642264 3.447031 2.172551 6.677529 4.791513 9.095223 2.505529 5.026694 11.214846 0.000000 7.447377 4.612574 2.786952 6.393891 5.406436 7.698524 8.459913 6.292836 7.739266 3.957920 9.908982 3.456433 5.912327 8.738793 10.652399 4.681237 10.084920 3.451895 10.748028 2.177646 12.073914 2.182659 1.096966 12.136045 12.747986 6.808047 8.552688 4.830984 10.853518 10.395815 2.508690 12.717048 0.000000 5.692863 8.806695 11.490949 6.447115 7.529937 5.141474 4.677841 7.251626 5.992174 8.935997 3.447030 9.961653 8.524112 6.213767 3.939594 9.732378 5.385021 9.496948 2.169033 11.321685 3.438988 10.906330 11.752593 1.095250 2.187029 8.656683 7.279553 10.667005 5.999578 2.503973 12.126982 4.348113 12.835979 0.000000 7.361791 10.318359 12.935645 7.671982 8.441050 6.361665 5.386862 7.728550 6.285102 9.888542 3.937222 10.641740 8.729454 5.911271 3.451760 10.074623 4.681789 10.735200 3.440098 12.061667 2.170253 12.129899 12.746487 2.186654 1.095477 8.543364 6.809195 10.844116 4.837793 4.348547 12.702041 2.505701 13.842951 2.513336 0.000000 3.849479 0.993745 2.148965 3.714015 3.849588 4.884656 6.157224 5.325145 6.278770 3.253161 7.442581 4.421444 6.051278 7.691378 8.640389 5.699841 8.708449 1.961383 7.745830 4.644350 9.901516 2.451792 3.861587 9.118239 10.113430 7.137303 8.097650 6.600921 9.741097 7.040083 5.721327 10.817823 4.564601 9.531773 11.162931 0.000000 6.795174 3.671520 0.986282 6.222636 5.723696 7.531719 8.610524 7.001039 8.297306 4.449932 10.014941 4.749691 7.120622 9.546369 11.026993 6.183520 10.774468 3.226955 10.555228 3.998508 12.389614 2.006726 2.611387 11.953891 12.809065 8.163177 9.634445 6.676965 11.693739 9.969788 4.741675 13.192129 2.474517 12.472958 13.889840 3.107464 0.000000 0.6057054 0.1196786 0.0999459 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= 260 260 260 260 260 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79962 LenC2= 12672 LenP2D= 40722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.42D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 259 259 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1069.33264849115 -1069.40989301845 -0.077244527301 -1069.32803303734 0.081859981108 -1069.13012215203 0.197910885314 -1069.13021958102 -0.000097428990 -1069.33309908897 -0.202879507950 -1069.45050855646 -0.117409467491 -1069.49038567492 -0.039877118463 -1069.50125064074 -0.010864965825 -1069.60637272485 -0.105122084101 -1069.60292836023 0.003444364613 -1069.61926553063 -0.016337170399 -1069.62359484361 -0.004329312977 -1069.62355335654 0.000041487064 -1069.62367656801 -0.000123211469 -1069.62367741929 -0.000000851273 -1069.62367843437 -0.000001015087 -1069.62367872364 -0.000000289267 -1069.62367926260 -0.000000538961 -1069.62367934073 -0.000000078128 -1069.62367937974 -0.000000039013 -1069.62367937989 -0.000000000144 -1069.62367937996 -0.000000000075 -1069.62367938003 -0.000000000069 -1069.62367938 24 1.066639218609e+03 -6.422915598213e+03 2.322094401943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34346136e+00 -1.26454532e+00 -6.29206231e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 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 0.015099628 0.078347011 0.189704894 -0.027498163 0.005919227 0.002721802 -0.001640417 0.038019881 -0.000569827 -0.020905513 0.001706942 -0.070132866 0.033127844 -0.022128804 -0.016348832 0.007444935 0.009159525 -0.085303632 -0.030494035 -0.023062795 -0.016384770 0.004664684 0.006752615 -0.003636281 -0.003944001 0.008632656 -0.002299762 -0.005863595 0.007771589 0.001612910 0.003112306 0.007588856 0.000652414 0.017592700 -0.002949235 -0.000731987 0.012263837 -0.021633261 0.001408055 -0.015949108 -0.019373617 0.001237744 -0.015274199 -0.000972390 -0.000603698 -0.030725241 -0.018113270 0.002177790 0.026881866 -0.025060580 0.002729004 0.008060092 0.009762180 -0.001114983 -0.000330242 0.015876719 -0.000436127 0.019832290 -0.003366554 -0.001402749 -0.020118108 0.002522708 -0.001701863 -0.009214454 -0.027917531 0.000927622 0.000893282 -0.027053191 0.000495380 0.017770960 0.018365561 0.001340394 -0.016532156 -0.021008558 -0.001226631 -0.006030646 -0.002976522 0.000634700 0.005365644 -0.004334410 0.000676737 0.004075068 -0.003150289 -0.000235215 -0.004501080 -0.002825701 -0.000379904 0.007898597 0.001413502 0.000021302 -0.000681485 -0.005135599 0.000071994 -0.000419611 -0.006168939 0.000163910 0.008223728 0.000360637 -0.000578910 -0.001576358 0.006064240 -0.000088474 -0.006734790 -0.000016161 -0.000666493 0.012374090 0.015932812 -0.001590230 0.013751649 0.003050746 -0.001143420 0.189704894 0.025288559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.72783084884 -1069.72800969946 -0.000178850615 -1069.72800094053 0.000008758928 -1069.72801152072 -0.000010580189 -1069.72808743280 -0.000075912089 -1069.72808537593 0.000002056872 -1069.72808806698 -0.000002691048 -1069.72808802763 0.000000039351 -1069.72808813899 -0.000000111362 -1069.72808814501 -0.000000006018 -1069.72808814514 -0.000000000129 -1069.72808814517 -0.000000000034 -1069.72808814515 0.000000000024 -1069.72808815 13 1.064514080857e+03 -6.330850149638e+03 2.277421195530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13294 0.85864 1.00417 0.94957 0.97396 0.88674 1.36139 0.29942 0.28433 0.49991 1.13228 0.85945 0.94659 0.90577 1.17182 0.98345 1.30441 0.39846 0.21728 0.51689 1.13225 0.85954 0.93967 0.90067 1.02148 1.11649 1.32869 0.24857 0.39452 0.54219 1.17434 0.81368 0.75207 0.50165 0.97585 0.75459 0.81530 -0.08732 0.10912 0.16927 1.17430 0.81375 0.74870 0.44294 0.92084 0.87524 0.82188 -0.12706 -0.07874 0.23501 1.17432 0.81365 0.75147 0.50951 0.98484 0.76003 0.81720 0.02887 0.08854 0.18510 1.17431 0.81371 0.74942 0.45048 0.92428 0.87692 0.81837 -0.13136 -0.08943 0.23515 1.17435 0.81378 0.74457 0.51428 0.89975 0.89807 0.78889 -0.06611 -0.21600 0.22648 1.17435 0.81378 0.74497 0.51505 0.90401 0.89576 0.78928 -0.03902 -0.25235 0.22639 1.17425 0.81374 0.74529 0.46999 0.90673 0.91507 0.81499 -0.08724 -0.09285 0.23191 1.17431 0.81373 0.75086 0.46547 0.90769 0.92773 0.78139 -0.08642 -0.13541 0.21527 1.17432 0.81382 0.75292 0.43663 0.92470 0.90908 0.78257 -0.15193 -0.37164 0.20384 1.17434 0.81395 0.74705 0.57231 0.93764 0.91908 0.76553 0.14397 0.13434 0.25031 1.17435 0.81395 0.74777 0.56886 0.93090 0.92624 0.76224 0.12366 0.14733 0.24994 1.17434 0.81380 0.75451 0.44263 0.92605 0.91541 0.76956 -0.16675 -0.30252 0.20595 1.17435 0.81394 0.74765 0.57760 0.92839 0.92518 0.76471 0.20122 0.11802 0.25534 1.17436 0.81395 0.74825 0.57158 0.93283 0.92033 0.76266 0.22460 0.09185 0.25397 1.17433 0.81381 0.76370 0.34925 0.92133 0.80252 0.84082 0.09221 0.02211 0.20586 1.17437 0.81398 0.75139 0.56819 0.93255 0.92822 0.75602 0.06555 0.15544 0.23773 1.17433 0.81403 0.74681 0.56618 0.91134 0.93301 0.78139 0.09139 0.20527 0.25423 1.17437 0.81399 0.75124 0.56611 0.91766 0.93910 0.75942 0.08131 0.19048 0.25289 1.17435 0.81395 0.76173 0.33541 0.87905 0.81723 0.86102 0.02024 -0.02112 0.22577 1.17432 0.81411 0.74291 0.54991 0.93402 0.89960 0.80091 0.15896 0.02904 0.26999 1.17441 0.81410 0.75325 0.54061 0.92042 0.93222 0.75213 0.01246 0.10911 0.24724 1.17441 0.81413 0.75420 0.53813 0.94016 0.91276 0.75102 0.14974 -0.02967 0.24463 0.51943 0.25201 0.51936 0.25478 0.51599 0.24689 0.51555 0.25226 0.51516 0.23044 0.51569 0.24004 0.51628 0.24200 0.51264 0.26267 0.51562 0.25361 0.51599 0.25473 0.46852 0.13524 0.47868 0.14477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O 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 -0.251071 -0.436396 -0.484074 0.021460 0.173136 -0.113533 0.178151 0.221936 0.227769 0.108131 0.185393 0.525676 -0.458516 -0.445245 0.467017 -0.506407 -0.494381 0.014075 -0.383437 -0.477969 -0.446560 0.132382 -0.373747 -0.255948 -0.249525 0.228565 0.225861 0.237127 0.232187 0.254401 0.244272 0.241721 0.224692 0.230774 0.229283 0.396247 0.376555 0.00000 1.25901285e+00 -9.63363008e-01 4.36817786e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2001 -2.4486 0.1110 4.0310 -86.7871 -131.6326 -151.0450 3.7495 0.1257 -0.0021 36.3678 -8.4777 -27.8902 3.7495 0.1257 -0.0021 202.4341 -34.4714 25.5434 -0.1272 44.3998 10.4332 5.5767 7.0880 8.1537 0.0742 -7991.9777 -2093.7287 -167.1936 303.0420 -11.0677 22.1720 8.0451 -15.6549 7.9965 -1903.9376 -2081.2352 -444.6938 -2.3675 -2.9325 24.0757 0 -1069.7280881 6.621E-9 1.173E-4 27.0385923,-6.3029481,-20.7356442,2.7876615,0.0934285,-0.0015626 C01 [X(C22H12O3)] 1.2590129 -0.963363 0.0436818 @ 0.000389722 -0.000361474 -0.000220171 -0.000123154 0.000024269 -0.000016312 0.000051223 0.000186848 0.000013279 -0.000280398 0.000235528 0.000431347 0.000192304 -0.000253035 -0.000240426 -0.000317856 0.000321073 0.000031192 -0.000132078 -0.000177147 -0.000016745 0.000263741 0.000287807 -0.000017726 -0.000143403 -0.000018934 -0.000010796 -0.000117077 0.000078070 0.000047501 0.000091454 -0.000024816 -0.000007939 0.000072321 -0.000007321 -0.000015645 -0.000034071 -0.000052364 -0.000000129 0.000105924 -0.000005959 0.000007378 0.000021688 -0.000049323 -0.000004587 -0.000102516 -0.000027075 -0.000005328 0.000027027 0.000001327 0.000006066 0.000138085 0.000004107 0.000058212 -0.000107876 0.000083454 0.000004885 0.000039280 0.000058992 0.000002758 -0.000089679 0.000072486 0.000012505 -0.000111370 -0.000160318 -0.000045315 0.000003049 -0.000092988 -0.000008983 0.000138075 0.000077548 -0.000005889 -0.000024265 -0.000146218 0.000001753 -0.000058384 -0.000017004 0.000012348 0.000039143 -0.000026511 -0.000012648 0.000006383 0.000000775 0.000003155 -0.000018541 0.000001709 -0.000009452 0.000024970 -0.000012282 0.000000112 -0.000010689 -0.000010746 0.000003063 0.000009704 -0.000015586 -0.000001935 0.000001704 0.000018455 0.000002040 -0.000018559 -0.000005147 0.000005300 -0.000001930 0.000014619 -0.000001768 0.000058715 0.000008480 -0.000011251 0.000017332 -0.000011301 0.000010150 312.2335999999998 AuxInfo=1/0/N:25,24,21,19,17,16,20,14,13,23,15,12,11,9,8,22,10,7,5,18,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s7s8;s5;s7;s10;s8;s9;s11;s12s13;s14s15;s2s10;s11;s12;s15;s3s18;s20s22;s19;s21s24;s13;s14;s16;s17;s19;s20;s21;s23;s24;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000154430 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C22H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:25,24,21,19,17,16,20,14,13,23,15,12,11,9,8,22,10,7,5,18,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s7s8;s5;s7;s10;s8;s9;s11;s12s13;s14s15;s2s10;s11;s12;s15;s3s18;s20s22;s19;s21s24;s13;s14;s16;s17;s19;s20;s21;s23;s24;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12655.inp" -scrdir="/scratch/" chk=000154430-Freq.chk nprocshared=4 mem=3GB #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 000154430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000427 0.000116 0.109611 0.028311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.447507e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1919.1867421054 274 648 274 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:25,24,21,19,17,16,20,14,13,23,15,12,11,9,8,22,10,7,5,18,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s7s8;s5;s7;s10;s8;s9;s11;s12s13;s14s15;s2s10;s11;s12;s15;s3s18;s20s22;s19;s21s24;s13;s14;s16;s17;s19;s20;s21;s23;s24;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.123986 0.000000 5.810030 2.686649 0.000000 1.560327 2.760792 5.277720 0.000000 2.937636 2.866032 4.873291 1.395299 0.000000 1.549084 3.985001 6.576345 1.328363 2.445796 0.000000 2.917924 5.212918 7.689006 2.453307 3.054830 1.392145 0.000000 3.813671 4.343045 6.213898 2.340642 1.477087 2.715003 2.574938 0.000000 3.806732 5.286751 7.454128 2.726775 2.580979 2.332219 1.472061 1.463750 0.000000 3.918746 2.427475 3.693734 2.570491 1.448672 3.806468 4.503130 2.553454 3.903748 0.000000 3.870789 6.534242 9.078994 3.805433 4.504542 2.559194 1.449909 3.908254 2.562684 5.952656 0.000000 5.285514 3.733400 4.234727 3.834357 2.496488 4.937831 5.347112 2.932331 4.395828 1.440455 6.762598 0.000000 5.195519 5.132811 6.478093 3.665952 2.476744 4.161344 3.897550 1.446425 2.538811 2.865822 5.101358 2.475963 0.000000 5.182519 6.697686 8.747636 4.173957 3.908622 3.656044 2.467841 2.546199 1.447370 5.099477 2.875016 5.294279 2.986061 0.000000 5.237169 7.693587 10.126741 4.934070 5.345571 3.815737 2.483642 4.395822 2.932228 6.755773 1.437431 7.327158 5.291694 2.478401 0.000000 5.774666 4.903874 5.676822 4.221233 2.840218 5.037287 5.057927 2.483625 3.817743 2.476450 6.358355 1.443693 1.384973 4.370783 6.651852 0.000000 5.744345 7.723314 9.937491 5.043229 5.064684 4.206813 2.828004 3.823033 2.484078 6.355309 2.480768 6.654580 4.371857 1.385960 1.445802 5.756394 0.000000 3.998860 1.392335 2.367274 3.084894 2.507605 4.412912 5.403597 3.860892 5.088211 1.420712 6.826200 2.460317 4.286151 6.384900 7.802270 3.770029 7.571196 0.000000 3.924640 6.931939 9.585894 4.395729 5.392758 3.068582 2.512003 5.086806 3.869072 6.816937 1.424833 7.801686 6.383299 4.299720 2.472756 7.569424 3.784462 7.477267 0.000000 6.382146 4.222727 3.764213 5.044133 3.799587 6.237534 6.745281 4.357417 5.820820 2.479987 8.171196 1.425115 3.778549 6.684591 8.751828 2.506767 8.055042 2.830421 9.172206 0.000000 6.321115 8.979441 11.474062 6.229407 6.743054 5.022811 3.787172 5.823261 4.359713 8.164889 2.470032 8.754336 6.687046 3.786010 1.427494 8.056797 2.514930 9.172476 2.834125 10.178867 0.000000 5.365031 2.432089 1.414487 4.494172 3.794353 5.822295 6.776514 5.010735 6.341778 2.457499 8.210080 2.824803 5.126834 7.556491 9.135941 4.268270 8.806893 1.411453 8.887650 2.432173 10.523576 0.000000 6.422783 3.730536 2.510279 5.316276 4.309479 6.613331 7.363014 5.222143 6.660154 2.861003 8.812163 2.459848 4.935756 7.695762 9.566063 3.789254 9.029228 2.460860 9.657245 1.404511 10.985800 1.414382 0.000000 5.277666 8.321843 10.982692 5.797348 6.760948 4.469584 3.790979 6.338971 5.017140 8.194937 2.454479 9.131745 7.555710 5.143528 2.844363 8.804456 4.289776 8.879409 1.402912 10.518691 2.450175 10.289456 11.043297 0.000000 6.340921 9.254421 11.858597 6.588890 7.345628 5.285319 4.291386 6.650546 5.216099 8.793217 2.841777 9.556614 7.687163 4.936826 2.458432 9.019781 3.792719 9.646045 2.451715 10.974904 1.402390 11.038640 11.651443 1.425379 0.000000 6.005614 6.209502 7.549068 4.535966 3.478234 4.797781 4.229731 2.198546 2.761373 3.958121 5.213163 3.449427 1.092848 2.633769 5.100413 2.130418 3.953861 5.378049 6.588472 4.636440 6.417556 6.182177 5.886125 7.628298 7.555130 0.000000 6.003387 7.112044 8.909433 4.816446 4.248168 4.529399 3.471314 2.775157 2.200922 5.215754 3.967582 5.106837 2.641343 1.093202 3.452268 3.957819 2.131495 6.591331 5.392020 6.416774 4.645526 7.627729 7.564024 6.200406 5.889192 1.929643 0.000000 6.870485 5.868327 6.304189 5.316221 3.936337 6.098630 6.017297 3.469902 4.688414 3.462127 7.250710 2.186304 2.150139 4.995056 7.394948 1.096141 6.357107 4.642238 8.518139 2.723282 8.764930 4.894298 4.122354 9.704958 9.815279 2.442652 4.372039 0.000000 6.840675 8.751269 10.885668 6.106078 6.026510 5.302202 3.924446 4.695825 3.470447 7.248898 3.465595 7.398882 4.999075 2.150421 2.189617 6.359166 1.096462 8.519839 4.657920 8.763195 2.735705 9.706043 9.824051 4.920942 4.131895 4.372004 2.442469 6.813993 0.000000 3.193836 6.303265 8.987606 4.009318 5.198564 2.755753 2.738367 5.200948 4.206754 6.552440 2.181199 7.683395 6.594427 4.937950 3.463161 7.656352 4.659496 7.019039 1.096237 8.992050 3.930359 8.424705 9.322895 2.173087 3.448209 6.967305 6.021330 8.670260 5.611495 0.000000 7.386530 5.317391 4.670132 5.988546 4.674554 7.118047 7.485308 4.981072 6.418833 3.468185 8.875791 2.180698 4.115968 7.100027 9.320285 2.735031 8.485469 3.925076 9.962533 1.094670 10.738635 3.427186 2.169436 11.275328 11.628516 4.781102 6.671486 2.492625 9.088636 9.863842 0.000000 7.331118 9.874401 12.300030 7.115034 7.488675 5.969512 4.662751 6.425856 4.985086 8.873605 3.460657 9.327083 7.107504 4.124295 2.181971 8.491976 2.742727 9.965710 3.930463 10.742013 1.096342 11.282000 11.642264 3.447031 2.172551 6.677529 4.791513 9.095222 2.505530 5.026694 11.214846 0.000000 7.447376 4.612574 2.786952 6.393890 5.406436 7.698524 8.459912 6.292835 7.739266 3.957919 9.908982 3.456433 5.912327 8.738792 10.652399 4.681238 10.084920 3.451895 10.748027 2.177646 12.073914 2.182658 1.096965 12.136045 12.747987 6.808048 8.552688 4.830984 10.853518 10.395815 2.508690 12.717048 0.000000 5.692863 8.806694 11.490949 6.447115 7.529937 5.141474 4.677841 7.251626 5.992174 8.935997 3.447029 9.961653 8.524112 6.213768 3.939593 9.732377 5.385020 9.496948 2.169033 11.321684 3.438988 10.906330 11.752593 1.095249 2.187029 8.656683 7.279552 10.667005 5.999578 2.503973 12.126982 4.348113 12.835979 0.000000 7.361791 10.318359 12.935646 7.671983 8.441050 6.361666 5.386862 7.728550 6.285102 9.888543 3.937222 10.641740 8.729454 5.911272 3.451761 10.074623 4.681789 10.735200 3.440099 12.061667 2.170253 12.129899 12.746488 2.186654 1.095476 8.543364 6.809195 10.844116 4.837793 4.348547 12.702041 2.505701 13.842951 2.513336 0.000000 3.849479 0.993746 2.148965 3.714015 3.849589 4.884656 6.157224 5.325146 6.278770 3.253161 7.442581 4.421445 6.051279 7.691378 8.640389 5.699841 8.708449 1.961383 7.745829 4.644350 9.901516 2.451792 3.861587 9.118239 10.113430 7.137303 8.097650 6.600921 9.741097 7.040083 5.721327 10.817823 4.564602 9.531772 11.162931 0.000000 6.795175 3.671520 0.986282 6.222636 5.723697 7.531719 8.610525 7.001040 8.297306 4.449932 10.014941 4.749691 7.120623 9.546369 11.026993 6.183521 10.774468 3.226955 10.555228 3.998508 12.389615 2.006726 2.611386 11.953892 12.809066 8.163177 9.634445 6.676966 11.693739 9.969788 4.741675 13.192130 2.474517 12.472958 13.889840 3.107465 0.000000 C22H12O3 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 0 312.2335999999998 AuxInfo=1/0/N:25,24,21,19,17,16,20,14,13,23,15,12,11,9,8,22,10,7,5,18,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s7s8;s5;s7;s10;s8;s9;s11;s12s13;s14s15;s2s10;s11;s12;s15;s3s18;s20s22;s19;s21s24;s13;s14;s16;s17;s19;s20;s21;s23;s24;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6057054 0.1196786 0.0999459 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= 15225 NPrTT= 79962 LenC2= 12672 LenP2D= 40722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.42D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 258 259 259 259 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1069.45631842585 -1069.51457731152 -0.058258885676 -1069.64661475739 -0.132037445870 -1069.24894993305 0.397664824340 -1069.69091668105 -0.441966747995 -1069.72625245950 -0.035335778452 -1069.72757537798 -0.001322918478 -1069.72795549455 -0.000380116575 -1069.72798233678 -0.000026842232 -1069.72798759220 -0.000005255412 -1069.72799043682 -0.000002844622 -1069.72807030168 -0.000079864865 -1069.72808780661 -0.000017504928 -1069.72808760152 0.000000205093 -1069.72808783912 -0.000000237598 -1069.72808784262 -0.000000003506 -1069.72808784303 -0.000000000403 -1069.72808784318 -0.000000000152 -1069.72808784314 0.000000000037 -1069.72808784327 -0.000000000126 -1069.72808784 20 1.064514075895e+03 -6.330850030832e+03 2.277421124989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247588 IEndB= 247588 NGot= 402653184 MDV= 402497587 LenX= 402497587 LenY= 402422070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 2.42D+03 3.70D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 5.29D+02 5.48D+00. 111 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 4.58D+00 2.61D-01. 111 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.42D-03 2.00D-02. 103 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.46D-06 1.11D-04. 27 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.07D-10 1.25D-06. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.43D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 576 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 554.701 16.750 274.786 0.190 -0.503 91.365 1160.482 35.576 728.561 0.353 -3.221 141.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5836.900S Fri Sep 1 05:03:11 2017 -18.81610 -18.80475 -18.79638 -9.97917 -9.97486 -9.95981 -9.95637 -9.94237 -9.93894 -9.93327 -9.93240 -9.92885 -9.92522 -9.92422 -9.92294 -9.92029 -9.91431 -9.91258 -9.91206 -9.91128 -9.91013 -9.91000 -9.90922 -9.90873 -9.90826 -0.99779 -0.97039 -0.95859 -0.81423 -0.80082 -0.77647 -0.74703 -0.73120 -0.71397 -0.70012 -0.68387 -0.67018 -0.66258 -0.63447 -0.59687 -0.58478 -0.57348 -0.56090 -0.55440 -0.54266 -0.51582 -0.50859 -0.48230 -0.47648 -0.46879 -0.45460 -0.43743 -0.42738 -0.42268 -0.41743 -0.40274 -0.39640 -0.39604 -0.39152 -0.38261 -0.38169 -0.37188 -0.36247 -0.36177 -0.34702 -0.34220 -0.33587 -0.33405 -0.33012 -0.31899 -0.31719 -0.31512 -0.30702 -0.30369 -0.29023 -0.28045 -0.27413 -0.26426 -0.24877 -0.24069 -0.21449 -0.20667 -0.18959 -0.16345 -0.08552 -0.07582 -0.05704 -0.04115 -0.03462 -0.02206 -0.01091 -0.00204 0.00448 0.03034 0.03896 0.06268 0.08131 0.08954 0.09326 0.10314 0.10929 0.12190 0.12965 0.13167 0.13297 0.13746 0.14518 0.15440 0.16315 0.16816 0.17150 0.17737 0.18918 0.19249 0.20055 0.21001 0.21957 0.22226 0.22540 0.23354 0.23463 0.24145 0.24800 0.25279 0.25394 0.26141 0.26473 0.27678 0.28063 0.28704 0.28834 0.29771 0.30170 0.30570 0.30974 0.31151 0.32368 0.32438 0.33059 0.34104 0.34481 0.34860 0.35037 0.35538 0.35988 0.36103 0.36691 0.37115 0.37727 0.37775 0.38436 0.38877 0.39205 0.39317 0.39692 0.40102 0.40210 0.40925 0.41161 0.41951 0.42131 0.43212 0.43487 0.44064 0.45347 0.45819 0.45900 0.46086 0.46602 0.47928 0.49123 0.49639 0.51372 0.52014 0.52580 0.52809 0.54117 0.55910 0.56205 0.57367 0.57894 0.58516 0.59043 0.60363 0.60889 0.62379 0.63757 0.64062 0.64327 0.64889 0.66487 0.66584 0.67014 0.67675 0.69709 0.71280 0.71844 0.73267 0.74148 0.74427 0.76900 0.78168 0.79515 0.81253 0.82808 0.83934 0.85235 0.87714 0.87834 0.90647 0.92001 0.93326 0.95015 0.95643 0.96927 0.97483 0.98536 0.99346 0.99999 1.00258 1.01154 1.02510 1.04638 1.05198 1.09096 1.10043 1.12185 1.13946 1.15744 1.16519 1.17721 1.19333 1.19473 1.19930 1.21620 1.22960 1.24080 1.26379 1.29603 1.30990 1.32801 1.37170 1.39040 1.40652 1.45886 1.53705 1.68926 1.70034 1.78118 22.21185 22.41753 22.46112 22.50526 22.51197 22.56387 22.57444 22.59374 22.60021 22.61359 22.65230 22.67581 22.68465 22.69913 22.74147 22.75360 22.76002 22.76409 22.77859 22.79312 22.79740 22.82486 41.49274 41.50110 41.52841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O 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 -0.251072 -0.436390 -0.484072 0.021474 0.173092 -0.113527 0.178157 0.221930 0.227795 0.108108 0.185414 0.525726 -0.458529 -0.445248 0.466983 -0.506401 -0.494389 0.014040 -0.383428 -0.477970 -0.446549 0.132407 -0.373751 -0.255948 -0.249527 0.228558 0.225862 0.237126 0.232186 0.254397 0.244272 0.241722 0.224690 0.230773 0.229285 0.396249 0.376555 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 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.251072 -0.040141 -0.107517 0.021474 0.173092 -0.113527 0.178157 0.221930 0.227795 0.108108 0.185414 0.525726 -0.229971 -0.219386 0.466983 -0.269275 -0.262203 0.014040 -0.129032 -0.233698 -0.204827 0.132407 -0.149061 -0.025174 -0.020242 0.00000 1.24800909e+00 9.78013226e-01 -3.32269683e-02 5.54700655e+02 1.67503464e+01 2.74786491e+02 1.89790118e-01 -5.02839921e-01 9.13649281e+01 -5.0260 -0.0009 0.0003 0.0006 2.7735 7.4051 24.8240 49.3286 88.3601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8218 49.3259 88.3597 91.8950 101.3872 137.2498 143.7640 154.3072 194.7490 205.5716 228.4481 239.5290 248.2596 255.8704 288.7763 314.6146 348.4039 349.8128 406.9967 428.1596 452.7078 460.4609 471.2570 488.9457 491.7957 504.9271 511.5628 519.8161 533.1771 562.7023 566.6501 580.7538 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