Gaussian 09 GINC-KIMIK2022 CBGUSER 000015110 EM64L-G09RevD.01 19-Apr-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 328.1883999999998 0 1 AuxInfo=1/0/N:24,25,18,19,20,21,12,13,14,15,22,23,8,9,10,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:39OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s8;s9;s10;s11;s1s4s8;s1s5s9;s12;s13;s14s18;s15s19;s2s6;s3s7;s22;s23;s12;s13;s14;s15;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29528.inp" -scrdir="/scratch/" chk=000015110.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 000015110 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 18 18 19 19 20 21 22 23 24 24 24 25 25 25 16 17 10 22 11 23 16 17 22 23 10 12 16 11 13 17 14 15 18 26 19 27 20 28 21 29 20 30 21 31 32 33 24 25 34 35 36 37 38 39 1.3592 1.3691 1.3629 1.4038 1.3629 1.4038 1.2208 1.2365 1.2239 1.2239 1.3812 1.3819 1.4834 1.3951 1.3949 1.4563 1.395 1.395 1.395 1.086 1.395 1.0869 1.3949 1.0868 1.395 1.0867 1.3947 1.0861 1.3946 1.0862 1.086 1.086 1.4999 1.5 1.0928 1.0937 1.0927 1.0928 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 11 10 10 12 11 11 13 2 2 8 3 3 9 8 8 18 9 9 19 10 10 20 11 11 21 1 1 4 1 1 5 12 12 20 13 13 21 14 14 18 15 15 19 2 2 6 3 3 7 22 22 22 34 34 35 23 23 23 37 37 38 1 2 3 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 24 24 24 25 25 25 25 25 25 17 22 23 12 16 16 13 17 17 8 14 14 9 15 15 18 26 26 19 27 27 20 28 28 21 29 29 4 8 8 5 9 9 20 30 30 21 31 31 18 32 32 19 33 33 6 24 24 7 25 25 34 35 36 35 36 36 37 38 39 38 39 39 118.9691 114.051 114.0468 121.9407 119.9207 118.1385 120.0004 120.8754 119.1242 121.8477 119.1234 119.0288 120.8833 119.1247 119.992 119.0239 122.6787 118.2898 119.9956 121.8436 118.1552 120.0083 120.4246 119.5671 120.0003 120.4185 119.5812 127.8903 109.4113 122.6829 125.4913 110.7038 123.7971 120.0012 120.0209 119.9775 120.0096 120.0124 119.9777 119.9971 120.0033 119.9995 120.0021 119.9897 120.0082 125.821 109.9639 124.215 125.8295 109.96 124.2104 109.7022 109.3838 109.7392 108.6319 110.6751 108.6795 109.7035 109.3761 109.73 108.6398 110.6751 108.6872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 22 22 10 10 23 23 11 11 12 12 16 16 10 10 16 16 10 10 12 12 13 13 17 17 11 11 17 17 11 11 13 13 2 2 8 8 3 3 9 9 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 6 6 6 3 3 3 7 7 7 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 16 16 17 17 10 10 22 22 11 11 23 23 10 10 10 10 12 12 12 12 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 4 8 5 9 8 14 6 24 9 15 7 25 2 14 2 14 18 26 18 26 1 4 1 4 3 15 3 15 19 27 19 27 1 5 1 5 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 18 32 18 32 19 33 19 33 14 32 14 32 15 33 15 33 34 35 36 34 35 36 37 38 39 37 38 39 -0.0083 -178.5937 0.0127 -178.9984 -89.9399 90.0037 -0.1125 -179.9985 -89.9344 90.0024 -0.1084 -179.9976 179.9272 -0.0165 -0.0051 -179.9487 0.0037 178.9769 179.9371 -1.0897 148.6079 -30.0658 -31.3269 149.9995 179.927 -0.0092 -0.0103 -179.9465 -0.0018 179.1211 179.9365 -0.9405 148.9631 -30.0681 -30.9747 149.9942 -179.921 0.1062 0.0242 -179.9486 -179.9216 0.1089 0.0157 -179.9538 0.0014 179.7691 -179.0171 0.7506 0.0064 179.8051 -179.1486 0.6502 -0.0195 -179.9467 179.9536 0.0264 -0.0111 -179.9526 179.9587 0.0172 0.0066 179.9337 -179.7612 0.1659 0.0001 179.9415 -179.7987 0.1427 -60.6358 -179.6965 61.1624 119.4759 0.4152 -118.7259 -60.6269 -179.6935 61.1662 119.4817 0.4152 -118.7251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 234 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13182 LenP2D= 40877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.22D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00714 0.00769 0.00977 0.01239 0.01623 0.01716 0.01725 0.01912 0.01964 0.02136 0.02147 0.02155 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02161 0.02173 0.02176 0.02186 0.02230 0.02236 0.02270 0.03010 0.03870 0.04939 0.05106 0.06210 0.06799 0.07197 0.07318 0.07563 0.07761 0.15158 0.15807 0.15934 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16118 0.16527 0.16708 0.21251 0.21465 0.22003 0.22212 0.22567 0.22704 0.23192 0.24474 0.24839 0.24941 0.24990 0.24992 0.25003 0.25006 0.25040 0.25155 0.26591 0.27411 0.29142 0.31953 0.32404 0.32634 0.34394 0.34417 0.34439 0.34497 0.34530 0.34573 0.34923 0.35166 0.35196 0.35229 0.35261 0.35267 0.35274 0.35325 0.35550 0.37750 0.39591 0.42399 0.42966 0.43129 0.43921 0.44501 0.44868 0.45285 0.46408 0.46473 0.46490 0.47080 0.47424 0.47989 0.49344 0.50660 0.52207 0.52447 0.54325 0.87396 0.91632 0.93668 0.94691 RFO step: Lambda=-3.91518085D-07. 1 2 3 0.00250747 0.00000291 0.00000000 0.00000161 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.72449 2.72508 2.67626 2.71563 2.67629 2.71572 2.34984 2.34985 2.34393 2.34389 2.69795 2.68886 2.80549 2.69795 2.68890 2.80525 2.66114 2.66107 2.65899 2.06504 2.65898 2.06503 2.66546 2.06704 2.66550 2.06703 2.67436 2.06810 2.67436 2.06810 2.06955 2.06955 2.84158 2.84157 2.08848 2.07803 2.08169 2.08848 2.07803 2.08169 2.11342 2.09346 2.09330 2.06059 2.12300 2.09843 2.06055 2.12275 2.09874 2.14273 2.02887 2.10979 2.14239 2.02913 2.10987 2.11524 2.06354 2.10434 2.11522 2.06351 2.10439 2.09487 2.06769 2.12062 2.09484 2.06771 2.12064 2.11760 1.93083 2.23395 2.11755 1.93071 2.23416 2.09047 2.09310 2.09960 2.09051 2.09307 2.09959 2.09530 2.08817 2.09971 2.09528 2.08819 2.09971 2.13717 1.90424 2.24176 2.13711 1.90418 2.24188 1.87947 1.92125 1.93914 1.90726 1.88247 1.93282 1.87941 1.92131 1.93916 1.90724 1.88244 1.93285 -0.57185 2.60982 -0.56791 2.61263 -1.08650 2.11899 -0.21714 2.92870 -1.08588 2.11962 -0.21692 2.93085 -3.08937 -0.01456 0.00057 3.07539 0.01187 3.14087 -3.07882 0.05018 2.96030 -0.13785 -0.23405 2.95099 -3.08896 -0.01416 0.00143 3.07623 0.01163 3.14086 -3.07948 0.04974 2.96217 -0.13720 -0.23174 2.95208 3.08459 -0.05819 0.00560 -3.13718 3.08427 -0.05837 0.00531 -3.13733 -0.00023 3.13546 -3.12894 0.00675 -0.00026 3.13552 -3.12920 0.00658 0.00644 -3.14032 -3.13393 0.00249 0.00646 -3.14024 -3.13407 0.00243 -0.00911 3.13769 3.13840 0.00202 -0.00897 3.13776 3.13846 0.00200 -1.36637 2.83907 0.69154 1.77980 -0.29795 -2.44547 -1.36761 2.83785 0.69024 1.78064 -0.29709 -2.44470 -0.00005 -0.00018 -0.00005 -0.00001 -0.00005 0.00000 0.00008 0.00004 -0.00003 -0.00002 -0.00002 0.00006 -0.00006 0.00006 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00007 0.00002 0.00008 -0.00001 -0.00006 0.00006 -0.00001 0.00007 -0.00006 -0.00008 0.00007 0.00001 0.00009 -0.00007 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00005 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00005 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00003 0.00005 0.00004 0.00000 0.00003 -0.00004 -0.00004 -0.00002 -0.00006 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00009 0.00004 -0.00005 0.00006 -0.00002 0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00010 -0.00004 0.00008 -0.00001 -0.00004 0.00003 0.00005 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00006 0.00000 0.00004 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 0.00006 -0.00008 0.00004 0.00004 -0.00027 0.00022 0.00001 0.00001 -0.00003 -0.00012 0.00012 0.00000 0.00007 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00005 0.00005 0.00002 -0.00006 0.00004 0.00010 0.00003 -0.00010 0.00006 -0.00006 0.00000 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00029 -0.00017 -0.00008 0.00007 0.00008 -0.00016 0.00032 -0.00018 -0.00011 0.00006 0.00008 -0.00015 0.00040 -0.00040 -0.00015 -0.00009 0.00076 0.00078 -0.00020 0.00055 0.00008 0.00011 -0.00046 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-0.00003 0.00006 0.00161 0.00045 -0.00025 0.00018 0.00248 0.00231 0.00033 0.00127 0.00087 0.00066 -0.00081 -0.00162 -0.00026 -0.00007 -0.00052 -0.00034 0.00014 0.00028 0.00041 0.00054 -0.00025 -0.00151 -0.00052 -0.00178 -0.00075 -0.00053 -0.00154 -0.00132 0.00038 0.00022 0.00115 0.00099 -0.00140 -0.00094 -0.00220 -0.00174 0.00007 0.00018 -0.00010 0.00001 0.00050 0.00036 0.00028 0.00014 -0.00004 0.00010 -0.00018 -0.00004 0.00002 -0.00002 0.00018 0.00014 0.00020 0.00027 0.00009 0.00015 0.00013 0.00012 0.00028 0.00027 -0.00013 -0.00020 -0.00028 -0.00034 -0.00028 -0.00027 -0.00024 -0.00023 -0.00091 -0.00094 -0.00106 0.00009 0.00007 -0.00005 0.00009 0.00007 0.00002 -0.00078 -0.00079 -0.00084 2.72439 2.72460 2.67601 2.71574 2.67608 2.71574 2.34985 2.34996 2.34394 2.34393 2.69798 2.68884 2.80555 2.69803 2.68891 2.80535 2.66121 2.66114 2.65898 2.06505 2.65896 2.06504 2.66540 2.06706 2.66543 2.06705 2.67440 2.06809 2.67439 2.06809 2.06955 2.06955 2.84152 2.84153 2.08848 2.07806 2.08169 2.08849 2.07805 2.08169 2.11398 2.09378 2.09377 2.06067 2.12292 2.09842 2.06057 2.12291 2.09853 2.14277 2.02891 2.10972 2.14266 2.02895 2.10979 2.11521 2.06349 2.10441 2.11524 2.06343 2.10444 2.09486 2.06761 2.12071 2.09487 2.06762 2.12070 2.11760 1.93080 2.23401 2.11749 1.93084 2.23407 2.09044 2.09310 2.09964 2.09047 2.09306 2.09964 2.09536 2.08813 2.09969 2.09532 2.08814 2.09971 2.13713 1.90413 2.24191 2.13713 1.90411 2.24193 1.87933 1.92131 1.93914 1.90732 1.88243 1.93288 1.87937 1.92130 1.93914 1.90728 1.88242 1.93290 -0.57024 2.61026 -0.56816 2.61281 -1.08402 2.12129 -0.21681 2.92997 -1.08502 2.12028 -0.21773 2.92923 -3.08963 -0.01463 0.00005 3.07505 0.01202 3.14115 -3.07842 0.05072 2.96005 -0.13936 -0.23456 2.94921 -3.08971 -0.01469 -0.00011 3.07491 0.01201 3.14109 -3.07834 0.05074 2.96077 -0.13814 -0.23394 2.95034 3.08467 -0.05800 0.00550 -3.13717 3.08477 -0.05801 0.00559 -3.13719 -0.00028 3.13556 -3.12912 0.00671 -0.00024 3.13550 -3.12902 0.00672 0.00664 -3.14006 -3.13384 0.00264 0.00658 -3.14012 -3.13379 0.00270 -0.00924 3.13749 3.13813 0.00168 -0.00924 3.13749 3.13822 0.00177 -1.36728 2.83813 0.69049 1.77989 -0.29787 -2.44552 -1.36752 2.83792 0.69026 1.77986 -0.29788 -2.44554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000031 0.009773 0.002508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.234307e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 18 18 19 19 20 21 22 23 24 24 24 25 25 25 16 17 10 22 11 23 16 17 22 23 10 12 16 11 13 17 14 15 18 26 19 27 20 28 21 29 20 30 21 31 32 33 24 25 34 35 36 37 38 39 1.4417 1.442 1.4162 1.437 1.4162 1.4371 1.2435 1.2435 1.2404 1.2403 1.4277 1.4229 1.4846 1.4277 1.4229 1.4845 1.4082 1.4082 1.4071 1.0928 1.4071 1.0928 1.4105 1.0938 1.4105 1.0938 1.4152 1.0944 1.4152 1.0944 1.0952 1.0952 1.5037 1.5037 1.1052 1.0996 1.1016 1.1052 1.0996 1.1016 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 10 11 10 10 12 11 11 13 2 2 8 3 3 9 8 8 18 9 9 19 10 10 20 11 11 21 1 1 4 1 1 5 12 12 20 13 13 21 14 14 18 15 15 19 2 2 6 3 3 7 22 22 22 34 34 35 23 23 23 37 37 38 1 2 3 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 24 24 24 25 25 25 25 25 25 17 22 23 12 16 16 13 17 17 8 14 14 9 15 15 18 26 26 19 27 27 20 28 28 21 29 29 4 8 8 5 9 9 20 30 30 21 31 31 18 32 32 19 33 33 6 24 24 7 25 25 34 35 36 35 36 36 37 38 39 38 39 39 121.0902 119.9463 119.9375 118.0631 121.6392 120.2313 118.061 121.6249 120.2488 122.7695 116.2454 120.8823 122.7498 116.2608 120.8866 121.1944 118.2319 120.5697 121.1931 118.2303 120.5728 120.0274 118.4698 121.5028 120.0255 118.471 121.5034 121.3293 110.6282 127.9959 121.3264 110.6213 128.0082 119.775 119.926 120.2981 119.7773 119.924 120.2978 120.0516 119.6434 120.3043 120.0506 119.6444 120.3043 122.4511 109.105 128.4434 122.4473 109.1013 128.4502 107.6859 110.0794 111.1044 109.2778 107.8579 110.7426 107.6823 110.0829 111.1055 109.277 107.8561 110.7439 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 22 22 10 10 23 23 11 11 12 12 16 16 10 10 16 16 10 10 12 12 13 13 17 17 11 11 17 17 11 11 13 13 2 2 8 8 3 3 9 9 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 6 6 6 3 3 3 7 7 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 16 16 17 17 10 10 22 22 11 11 23 23 10 10 10 10 12 12 12 12 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 4 8 5 9 8 14 6 24 9 15 7 25 2 14 2 14 18 26 18 26 1 4 1 4 3 15 3 15 19 27 19 27 1 5 1 5 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 18 32 18 32 19 33 19 33 14 32 14 32 15 33 15 33 34 35 36 34 35 36 37 38 39 37 38 -32.7644 149.5316 -32.5386 149.6927 -62.2518 121.4089 -12.4412 167.8023 -62.2165 121.4454 -12.4285 167.9254 -177.0081 -0.8341 0.0326 176.2066 0.6803 179.9588 -176.4036 2.8748 169.6127 -7.8984 -13.4098 169.0791 -176.9844 -0.8112 0.0817 176.2548 0.6666 179.9582 -176.4414 2.8502 169.7196 -7.8612 -13.2776 169.1416 176.7342 -3.3338 0.3207 -179.7473 176.7154 -3.3442 0.3041 -179.7555 -0.0133 179.6486 -179.275 0.3869 -0.0148 179.6521 -179.2899 0.3771 0.369 -179.9273 -179.5609 0.1427 0.3698 -179.9224 -179.5687 0.139 -0.522 179.7763 179.8173 0.1156 -0.5138 179.7804 179.8204 0.1146 -78.2874 162.6666 39.6224 101.975 -17.071 -140.1152 -78.3584 162.5967 39.5477 102.023 -17.0219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 328.1883999999998 AuxInfo=1/0/N:24,25,18,19,20,21,12,13,14,15,22,23,8,9,10,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:39OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s8;s9;s10;s11;s1s4s8;s1s5s9;s12;s13;s14s18;s15s19;s2s6;s3s7;s22;s23;s12;s13;s14;s15;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.069235 0.000000 4.086371 7.710136 0.000000 2.318552 2.706178 5.156450 0.000000 2.317088 5.127445 2.729127 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-57.8847 0.4665 -1648.8863 -1897.1314 -526.6275 2.8873 3.4164 -1.9229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:24,25,18,19,20,21,12,13,14,15,22,23,8,9,10,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:39OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s8;s9;s10;s11;s1s4s8;s1s5s9;s12;s13;s14s18;s15s19;s2s6;s3s7;s22;s23;s12;s13;s14;s15;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.380336 0.000000 4.380207 8.279656 0.000000 2.342898 2.834429 5.565958 0.000000 2.343147 5.566679 2.833475 2.986131 0.000000 4.259703 2.348710 8.134395 3.042836 5.852789 0.000000 4.258688 8.131118 2.348693 5.849213 3.038595 8.453811 0.000000 2.406405 2.496547 6.645111 2.454219 4.134251 3.215453 6.137169 0.000000 2.406451 6.646454 2.496329 4.135528 2.454232 6.141262 3.214300 4.810364 0.000000 3.746996 1.416215 7.920974 3.012008 5.276598 2.826037 7.464840 1.427694 6.141534 0.000000 3.747154 7.922107 1.416232 5.277400 3.011783 7.469107 2.825813 6.141214 1.427695 7.470631 0.000000 2.728219 3.765800 6.777078 3.692902 4.569059 4.386541 5.866197 1.422883 4.905795 2.444231 6.197352 0.000000 2.728123 6.779208 3.765668 4.571440 3.693133 5.870845 4.385765 4.906778 1.422904 6.198667 2.444222 4.901128 0.000000 4.866463 2.398455 9.074301 4.411070 6.470776 3.810714 8.363625 2.466830 7.261796 1.408213 8.599507 2.820331 7.233159 0.000000 4.866579 9.075941 2.398641 6.472205 4.410922 8.368606 3.811062 7.261874 2.466856 8.599978 1.408180 7.232117 2.820368 9.697727 0.000000 1.441737 2.973910 5.442814 1.243480 2.909913 3.219297 5.346096 1.484602 3.709059 2.542845 4.993269 2.521072 4.011742 3.832390 6.165658 0.000000 1.442048 5.443971 2.973122 2.910806 1.243486 5.349779 3.216401 3.708660 1.484472 4.993255 2.542554 4.010325 2.521198 6.165186 3.832177 2.511035 0.000000 4.132475 4.237141 8.093740 4.902358 5.907946 5.077837 6.972944 2.465443 6.249596 2.823916 7.517900 1.407075 6.154872 2.447776 8.505693 3.818487 5.399008 0.000000 4.132402 8.096226 4.237108 5.910585 4.902524 6.978184 5.077627 6.250783 2.465444 7.519523 2.823860 6.155025 1.407074 8.507076 2.447782 5.400568 3.818534 7.325592 0.000000 5.021554 3.702896 9.151662 5.190174 6.738588 4.840117 8.149609 2.846858 7.309895 2.441415 8.622153 2.441399 7.217312 1.410502 9.658633 4.329961 6.335190 1.415210 8.425338 0.000000 5.021585 9.153907 3.703025 6.740815 5.190218 8.155007 4.840378 7.310622 2.846889 8.623338 2.441382 7.216904 2.441427 9.659459 1.410523 6.336319 4.329896 8.424671 1.415211 9.574510 0.000000 4.494218 1.437049 8.252458 2.761162 5.736232 1.240355 8.483687 3.169614 6.512600 2.470352 7.785145 4.506238 6.496997 3.518840 8.826014 3.191192 5.488180 5.158003 7.712704 4.756842 8.795100 0.000000 4.493611 8.250360 1.437096 5.733435 2.758093 8.484931 1.240335 6.509534 3.168926 7.782023 2.470298 6.493391 4.505803 8.822276 3.519194 5.485326 3.189215 7.708604 5.157923 8.790929 4.757110 8.469223 0.000000 5.510506 2.395983 8.760383 3.375524 6.273223 2.473627 9.208438 4.441437 7.314831 3.725942 8.456092 5.837397 7.449899 4.718368 9.522599 4.198434 6.248332 6.518030 8.641177 6.045711 9.605655 1.503698 9.020649 0.000000 5.511782 8.760413 2.395965 6.272199 3.375268 9.211612 2.473678 7.313737 4.441866 8.454990 3.726102 7.448142 5.837820 9.520795 4.718184 6.247411 4.198619 8.638834 6.518204 9.603291 6.045650 9.022754 1.503696 9.366232 0.000000 2.315449 4.652914 5.995581 3.942629 4.109260 5.028225 4.981730 2.165595 4.140812 3.429249 5.366354 1.092773 4.156571 3.913011 6.348325 2.706844 3.429750 2.176702 5.362027 3.436732 6.349511 5.250281 5.699140 6.541885 6.777891 0.000000 2.315172 5.997989 4.652706 4.112103 3.942981 4.986167 5.027081 4.142345 2.165592 5.368159 3.429230 4.157191 1.092768 6.349942 3.913044 3.431723 2.707109 5.362545 2.176729 6.350578 3.436769 5.702668 5.249606 6.779674 6.542414 3.548814 0.000000 5.842119 2.575284 10.025430 5.078609 7.355256 4.096804 9.375525 3.445401 8.242961 2.155941 9.581295 3.913903 8.209968 1.093831 10.690388 4.696604 7.114781 3.448973 9.478431 2.190522 10.646918 3.660104 9.785975 4.658565 10.408979 5.006475 7.306893 0.000000 5.842264 10.026896 2.575604 7.356386 5.078352 9.380521 4.097601 8.242808 3.445420 9.581526 2.155923 8.208687 3.913938 10.690091 1.093828 7.115012 4.696327 9.476741 3.448983 10.645757 2.190545 9.789679 3.660799 10.410732 4.658113 7.305082 5.006504 11.682964 0.000000 4.746014 5.331265 8.416100 5.840016 6.473304 6.079957 7.079928 3.453423 6.620789 3.918307 7.813143 2.171176 6.475542 3.440825 8.715993 4.690553 5.920072 1.094393 7.536802 2.182486 8.597136 6.231882 7.952005 7.606240 8.949760 2.508836 5.744431 4.359228 9.657972 0.000000 4.745870 8.418984 5.331231 6.476372 5.840253 7.085310 6.079777 6.622452 3.453417 7.815299 3.918251 6.476235 2.171153 8.718041 3.440835 5.922029 4.690662 7.537439 1.094392 8.598507 2.182484 7.956304 6.231814 8.952461 7.606430 5.744425 2.508849 9.660352 4.359244 7.708159 0.000000 6.084609 4.569040 10.165187 6.267971 7.786066 5.724291 9.045746 3.941999 8.333132 3.431075 9.632713 3.435942 8.199422 2.171848 10.642572 5.424906 7.390349 2.183186 9.361868 1.095157 10.524377 5.635445 9.749349 6.877205 10.556947 4.346562 7.321474 2.523813 11.626275 2.519938 9.481308 0.000000 6.084627 10.167642 4.569241 7.788475 6.268021 9.051416 5.724832 8.333999 3.942030 9.634091 3.431051 8.199125 3.435962 10.643611 2.171877 7.391605 5.424845 9.361312 2.183187 10.524545 1.095157 9.753773 5.635904 10.559642 6.877028 7.320498 4.346594 11.627689 2.523858 9.479996 2.519936 11.448003 0.000000 5.173505 2.776189 8.001092 2.872237 5.550248 3.048330 8.551258 4.468184 6.801232 4.014123 7.831552 5.890561 7.117075 5.171851 8.945299 3.919664 5.686679 6.735211 8.327125 6.431077 9.166340 2.119496 8.258487 1.105177 8.490014 6.472814 6.584451 5.259183 9.769672 7.808971 8.757745 7.338974 10.142125 0.000000 6.113261 3.334366 9.236988 4.077495 6.932512 2.669730 9.888452 5.238232 7.734159 4.581819 8.854530 6.608557 7.744538 5.535489 9.815505 4.916344 6.817965 7.303947 8.827045 6.841869 9.803151 2.146094 9.642498 1.099645 10.020165 7.270515 7.070112 5.437575 10.702705 8.376838 9.054233 7.650972 10.695106 1.798082 0.000000 6.266997 2.523966 9.565943 4.125744 6.963192 3.266367 9.857421 4.896844 8.197717 3.936845 9.338305 6.247967 8.389694 4.692251 10.461503 4.875873 7.036477 6.752388 9.623759 6.086167 10.590610 2.160433 9.707277 1.101585 9.970518 7.055076 7.702120 4.410617 11.340262 7.845277 9.947845 6.806427 11.566520 1.783699 1.811286 0.000000 5.176280 8.002441 2.776735 5.550290 2.873981 8.555621 3.048601 6.801728 4.470092 7.831967 4.015425 7.117112 5.892486 8.945127 5.172683 5.687176 3.921642 8.326668 6.736762 9.165778 6.432188 8.261775 2.119448 8.490951 1.105179 6.584507 6.474957 9.769490 5.259475 8.757030 7.810576 10.141280 7.339880 7.572640 9.161989 9.054502 0.000000 6.114697 9.236596 3.334244 6.931170 4.076850 9.891135 2.669798 7.732759 5.238453 8.853005 4.581742 7.742479 6.608783 9.813139 5.534996 6.816827 4.916316 8.824240 7.303870 9.800205 6.841494 9.644151 2.146137 10.019833 1.099647 7.068148 7.270881 10.700328 5.436792 9.051057 8.376782 10.691744 7.650446 9.160838 10.746738 10.545320 1.798076 0.000000 6.267828 9.566603 2.523472 6.962714 4.125909 9.861191 3.266251 8.196792 4.896698 9.337600 3.936263 8.387845 6.247679 10.460082 4.691117 7.035762 4.875888 9.621356 6.751674 10.588417 6.085123 9.710096 2.160444 9.971394 1.101584 7.700005 7.054988 11.339024 4.409118 9.944905 7.844548 11.563986 6.805186 9.054530 10.546542 10.622009 1.783680 1.811302 0.000000 0.3616535 0.1122744 0.1109542 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= 268 268 269 269 270 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13055 LenP2D= 40389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.68D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1218.75635102860 -1218.90054064053 -0.144189611939 -1219.06309820419 -0.162557563659 -1218.10727693791 0.955821266281 -1219.28967804395 -1.182401106042 -1219.34101157326 -0.051333529304 -1219.35631310618 -0.015301532925 -1219.35841271728 -0.002099611097 -1219.35846452775 -0.000051810471 -1219.35847498016 -0.000010452410 -1219.35862617681 -0.000151196650 -1219.35862564379 0.000000533020 -1219.35862669886 -0.000001055071 -1219.35862676561 -0.000000066753 -1219.35862681718 -0.000000051571 -1219.35862681896 -0.000000001773 -1219.35862681923 -0.000000000277 -1219.35862681920 0.000000000030 -1219.35862681924 -0.000000000040 -1219.35862682 19 1.215660585783e+03 -7.110194660059e+03 2.546417246345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08373778e-01 1.13163355e+00 2.91015281e-02 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 8 8 8 8 8 8 8 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 -0.007278686 0.025359947 0.002553479 0.010676560 -0.024544056 0.012133915 -0.011342775 -0.024311478 -0.011650701 -0.003221608 -0.038187753 -0.000468993 0.000778880 -0.016518619 0.000575003 -0.008390873 0.031505484 0.009684493 0.008059437 0.031417096 -0.009528868 -0.033553032 -0.014766267 0.007595677 0.010394717 0.005165153 -0.000397720 0.014005678 0.029452211 -0.022680837 -0.002763292 0.027619569 0.022677066 0.000573486 0.025407321 -0.011202947 0.002251136 0.016169050 0.006641995 0.012235926 -0.000769818 -0.000144887 -0.009959032 -0.000957060 0.000276342 0.054594238 0.008405133 -0.014160014 -0.037476055 -0.019819561 0.009375090 -0.004901238 0.011714354 -0.006116887 0.005041511 0.009678065 0.005153065 0.007443217 0.005288954 -0.002359925 -0.007547172 0.005201444 0.002399517 0.010024433 -0.037803454 0.009107659 -0.010007399 -0.038225154 -0.009738902 -0.000039851 0.000613573 0.003896595 0.000113883 0.000725470 -0.003800665 -0.005874701 -0.003229700 0.002332713 0.005698031 -0.002924442 -0.002067098 0.004484032 -0.003668822 0.002218670 -0.004315777 -0.003920208 -0.002249626 -0.001435185 0.005399783 -0.002520609 0.001665193 0.005180041 0.002408884 0.004921361 0.003537458 -0.001148089 -0.004947257 0.003544235 0.001193009 -0.001711221 -0.006253423 -0.005177790 0.000167667 0.001047060 0.004174439 0.004043663 -0.005667437 -0.004980334 0.001786059 -0.006202493 0.005175856 -0.000202747 0.001025954 -0.004204809 -0.003991210 -0.005687607 0.005026230 0.054594238 0.013649740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.40509857379 -1219.40513066804 -0.000032094246 -1219.40513022274 0.000000445305 -1219.40513087671 -0.000000653971 -1219.40513093615 -0.000000059441 -1219.40513095309 -0.000000016940 -1219.40513095440 -0.000000001311 -1219.40513095457 -0.000000000171 -1219.40513095456 0.000000000014 -1219.40513095 9 1.213788530762e+03 -7.033453974831e+03 2.509514922322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821455 -18.816844 -18.816830 -18.780370 -18.780317 -18.771614 -18.771602 -10.052092 -10.052059 -10.042576 -10.042567 -9.993314 -9.993297 -9.948562 -9.948538 -9.935030 -9.934998 -9.932021 -9.931999 -9.929033 -9.929002 -9.926871 -9.926848 -9.907996 -9.907977 -1.035422 -1.020513 -1.018987 -0.984209 -0.950875 -0.950700 -0.939652 -0.805256 -0.802821 -0.729494 -0.717037 -0.714875 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1.794135 22.251376 22.282718 22.374588 22.375052 22.480712 22.481348 22.541554 22.550242 22.558257 22.562139 22.611507 22.611782 22.647102 22.648613 22.652920 22.668088 22.753651 22.753985 41.493466 41.512760 41.524185 41.525267 41.543712 41.560582 41.573811 29.114628 29.114860 29.114860 29.116057 29.116063 29.116485 29.116482 15.956538 15.956595 15.958250 15.958255 15.955999 15.956002 15.953165 15.953170 15.955939 15.955942 15.954258 15.954310 15.954099 15.954110 15.955408 15.955474 15.954668 15.954669 2.453938 2.489255 2.512786 2.721055 2.802794 2.805677 2.883234 1.577291 1.575363 1.674903 1.673928 1.676433 1.664183 1.619192 1.615427 1.842421 1.679321 1.800150 1.647981 1.530007 1.517186 1.662404 1.682019 1.488266 1.737582 1.497229 1.548695 1.680422 1.797306 1.433789 1.423094 1.677217 1.824124 1.790952 1.529834 1.464715 1.501398 1.743030 1.779664 1.659226 1.280051 1.259349 1.679914 1.809665 1.560817 1.575569 1.557100 1.399294 1.746333 1.504547 1.639753 1.737601 1.853944 2.273279 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2.323923 2.412552 2.453620 2.461606 2.529460 2.611860 2.572687 2.645601 2.290893 2.613654 2.440102 2.732445 2.486742 2.524680 2.771173 2.722165 2.673530 2.858454 2.869497 2.841998 2.751134 2.865913 2.862149 2.644364 2.889688 2.786691 2.811707 2.941445 2.886275 2.904609 2.906387 2.779290 3.029300 2.949925 2.832963 2.845959 2.842079 2.736415 2.682577 2.691293 2.697188 2.734273 2.860591 2.934370 2.793859 2.841466 2.852102 2.771608 2.805458 3.128116 2.856164 3.018078 2.767465 2.826394 2.892827 2.930992 5.177212 5.066057 5.109632 5.281262 5.446434 5.340460 5.447919 57.409137 57.408494 57.405356 57.405313 57.405243 57.405061 57.404581 57.403331 57.403514 57.401661 57.387099 57.387057 57.396895 57.395750 57.396850 57.396184 57.381686 57.382637 105.850081 105.847316 105.841589 105.843374 105.843763 105.842956 105.837094 1.213788530762D+03 PT8273.500S 2017-04-19T19:38:29.000+02:00 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 O O O O O O O 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 -0.248792 -0.238548 -0.238671 -0.138996 -0.153562 -0.195537 -0.195221 0.115789 0.126937 0.283946 0.280963 -0.320078 -0.320782 -0.348620 -0.349904 0.164816 0.171274 -0.240421 -0.238176 -0.206295 -0.202551 0.231861 0.232240 -0.756546 -0.756026 0.270741 0.269911 0.253098 0.254268 0.241838 0.242862 0.241220 0.242306 0.270779 0.246257 0.244910 0.271294 0.246565 0.244854 0.00000 -18.77161 -18.77160 -10.05209 -10.05206 -10.04258 -10.04257 -9.99331 -9.99330 -9.94856 -9.94854 -9.93503 -9.93500 -9.93202 -9.93200 -9.92903 -9.92900 -9.92687 -9.92685 -9.90800 -9.90798 -1.03542 -1.02051 -1.01899 -0.98421 -0.95088 -0.95070 -0.93965 -0.80526 -0.80282 -0.72949 -0.71704 -0.71487 -0.71250 -0.67925 -0.67881 -0.64145 -0.60439 -0.58196 -0.58023 -0.57959 -0.54143 -0.52227 -0.49910 -0.48649 -0.45691 -0.44767 -0.44642 -0.44514 -0.43974 -0.43655 -0.43491 -0.42090 -0.41765 -0.41515 -0.41113 -0.40753 -0.40283 -0.39737 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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|38 H 1S|2S|39 H 1S|2S 1.13237 0.85930 0.94368 0.91206 0.97588 1.19652 1.25445 0.18255 0.40967 0.49020 1.13236 0.85931 0.94651 0.90582 1.25989 1.14351 1.02902 0.45486 0.35069 0.20838 1.13236 0.85931 0.94652 0.90585 1.26006 1.14253 1.02979 0.45492 0.34976 0.20928 1.13254 0.85910 0.97841 0.86409 1.30174 1.04863 1.02331 0.42367 0.23518 0.32284 1.13254 0.85910 0.97842 0.86411 1.30180 1.04866 1.02322 0.42368 0.23484 0.32318 1.13254 0.85912 0.97892 0.85594 1.01502 1.14194 1.21920 0.35433 0.27900 0.36480 1.13254 0.85912 0.97890 0.85596 1.01514 1.14273 1.21833 0.35430 0.27963 0.36415 1.17429 0.81389 0.75017 0.46140 0.88786 0.88488 0.85369 -0.07922 0.00469 0.11390 1.17429 0.81389 0.75016 0.46136 0.88784 0.88525 0.85340 -0.07909 0.00347 0.11510 1.17445 0.81385 0.77357 0.33418 0.93905 0.77155 0.81279 -0.04396 0.02720 0.09671 1.17445 0.81385 0.77358 0.33413 0.93922 0.77138 0.81280 -0.04397 0.02637 0.09754 1.17441 0.81397 0.75673 0.57893 0.96514 0.83881 0.79687 0.14384 0.10709 0.13102 1.17441 0.81397 0.75673 0.57892 0.96516 0.83944 0.79621 0.14370 0.10651 0.13181 1.17436 0.81407 0.75382 0.54809 0.93783 0.86086 0.82668 0.17087 0.12261 0.14938 1.17436 0.81407 0.75381 0.54808 0.93779 0.86142 0.82618 0.17078 0.12191 0.15018 1.17464 0.81377 0.80278 0.25335 0.81975 0.83519 0.77912 0.07223 0.08788 0.13995 1.17464 0.81377 0.80279 0.25336 0.81980 0.83546 0.77871 0.07210 0.08773 0.14001 1.17439 0.81414 0.75406 0.53607 0.90765 0.87618 0.82899 -0.03499 0.18302 0.19956 1.17439 0.81414 0.75406 0.53606 0.90763 0.87684 0.82836 -0.03511 0.18270 0.19994 1.17445 0.81413 0.76090 0.52501 0.93213 0.85280 0.80816 0.04878 0.10796 0.17096 1.17445 0.81413 0.76090 0.52502 0.93219 0.85347 0.80742 0.04900 0.10718 0.17152 1.17476 0.81391 0.81812 0.23763 0.71518 0.91435 0.76711 0.13413 0.06290 0.09532 1.17476 0.81391 0.81813 0.23761 0.71517 0.91446 0.76696 0.13404 0.06293 0.09526 1.17416 0.81434 0.72835 0.71369 0.94526 0.86042 0.94576 0.21584 0.15104 0.19956 1.17416 0.81434 0.72834 0.71373 0.94521 0.86025 0.94599 0.21580 0.15093 0.19979 0.51040 0.21325 0.51040 0.21315 0.51044 0.23099 0.51044 0.23098 0.51432 0.24632 0.51432 0.24632 0.51443 0.24664 0.51443 0.24663 0.49800 0.22146 0.50520 0.25199 0.50397 0.24861 0.49801 0.22155 0.50519 0.25197 0.50397 0.24856 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 O O O O O O O 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 -0.356665 -0.290354 -0.290364 -0.189507 -0.189538 -0.200812 -0.200807 0.134469 0.134323 0.300604 0.300641 -0.306805 -0.306848 -0.358555 -0.358579 0.221342 0.221633 -0.239065 -0.239000 -0.195292 -0.195283 0.266594 0.266768 -0.748415 -0.748529 0.276350 0.276452 0.258571 0.258574 0.239358 0.239363 0.238928 0.238941 0.280542 0.242810 0.247420 0.280435 0.242834 0.247463 0.00000 -3.10767930e-03 6.40060424e-01 -1.84988829e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0079 1.6269 -0.0047 1.6269 -110.2182 -129.9192 -142.4199 -0.0264 -12.9821 -0.0275 17.3009 -2.4001 -14.9008 -0.0264 -12.9821 -0.0275 0.1180 -16.6096 -0.6340 -0.2406 -17.8341 -0.1151 0.3621 -4.8410 -0.2589 -87.4316 -8525.7719 -1819.5615 -2053.9258 -1.9389 -232.1303 -1.1894 0.4431 -67.1433 -1.1284 -1724.6101 -1869.3249 -505.7763 -0.2742 -10.6496 -0.8302 0 -1219.405131 8.639E-9 5.178E-5 12.8627868,-1.7844081,-11.0783787,-0.0196585,-9.6518405,-0.0204131 C01 [X(C18H14O7)] -0.0031077 0.6400604 -0.0018499 @ -0.000124762 -0.000171377 -0.000061488 -0.000029381 0.000067926 0.000007826 0.000007092 0.000106124 0.000005039 0.000014111 -0.000086216 0.000011361 0.000006452 -0.000031849 -0.000019141 0.000029616 0.000000498 -0.000035352 0.000014133 -0.000013950 0.000020551 -0.000043925 -0.000091739 0.000073390 -0.000012075 -0.000028569 -0.000073550 0.000075009 -0.000020929 -0.000009982 0.000000155 -0.000071035 -0.000024782 -0.000008799 0.000054493 -0.000068421 0.000020962 0.000047030 0.000037954 0.000006659 -0.000027353 0.000009997 -0.000024426 -0.000038118 0.000009443 0.000020061 0.000194816 -0.000029687 0.000180773 0.000143049 0.000171419 0.000031258 -0.000018234 0.000014990 -0.000023915 -0.000018170 -0.000012238 -0.000051399 0.000023522 -0.000011802 0.000051955 0.000007052 -0.000000082 -0.000120706 -0.000054726 -0.000009577 -0.000115187 0.000003618 -0.000022705 0.000076770 0.000044803 0.000079917 0.000015587 0.000025377 -0.000058703 0.000012277 -0.000007967 0.000013656 -0.000010002 -0.000008071 -0.000008049 -0.000013721 0.000012912 0.000001976 0.000010819 0.000012337 0.000000049 0.000012759 -0.000004540 -0.000008202 -0.000013255 -0.000004888 0.000009816 -0.000004075 0.000006353 -0.000005206 0.000003146 0.000006143 0.000002160 -0.000012231 0.000008578 -0.000026599 0.000000976 -0.000024291 -0.000026687 -0.000011164 -0.000012055 -0.000012592 0.000007718 -0.000014137 0.000011475 0.000007156 -0.000018736 0.000029979 0.000013583 0.000002321 0.000013848 328.1883999999998 AuxInfo=1/0/N:24,25,18,19,20,21,12,13,14,15,22,23,8,9,10,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:39OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s8;s9;s10;s11;s1s4s8;s1s5s9;s12;s13;s14s18;s15s19;s2s6;s3s7;s22;s23;s12;s13;s14;s15;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000015110 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.1883999999998 0 1 AuxInfo=1/0/N:24,25,18,19,20,21,12,13,14,15,22,23,8,9,10,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:39OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s8;s9;s10;s11;s1s4s8;s1s5s9;s12;s13;s14s18;s15s19;s2s6;s3s7;s22;s23;s12;s13;s14;s15;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5761.inp" -scrdir="/scratch/" chk=000015110-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 000015110 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 (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| 0.000195 0.000052 0.025339 0.011406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.387502e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2090.7453776552 278 656 278 89 89 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 39 39 39 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 0 328.1883999999998 AuxInfo=1/0/N:24,25,18,19,20,21,12,13,14,15,22,23,8,9,10,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:39OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s8;s9;s10;s11;s1s4s8;s1s5s9;s12;s13;s14s18;s15s19;s2s6;s3s7;s22;s23;s12;s13;s14;s15;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.380336 0.000000 4.380207 8.279656 0.000000 2.342898 2.834430 5.565958 0.000000 2.343148 5.566679 2.833475 2.986131 0.000000 4.259703 2.348710 8.134395 3.042836 5.852789 0.000000 4.258687 8.131118 2.348693 5.849212 3.038595 8.453810 0.000000 2.406406 2.496547 6.645112 2.454219 4.134252 3.215453 6.137169 0.000000 2.406452 6.646454 2.496329 4.135528 2.454232 6.141262 3.214300 4.810364 0.000000 3.746995 1.416215 7.920974 3.012008 5.276599 2.826037 7.464839 1.427693 6.141534 0.000000 3.747154 7.922107 1.416231 5.277400 3.011783 7.469108 2.825813 6.141215 1.427695 7.470631 0.000000 2.728218 3.765800 6.777077 3.692901 4.569059 4.386540 5.866197 1.422882 4.905794 2.444230 6.197352 0.000000 2.728123 6.779208 3.765669 4.571440 3.693133 5.870845 4.385765 4.906777 1.422904 6.198666 2.444223 4.901127 0.000000 4.866463 2.398454 9.074301 4.411070 6.470776 3.810713 8.363625 2.466829 7.261796 1.408212 8.599507 2.820331 7.233158 0.000000 4.866579 9.075941 2.398641 6.472205 4.410922 8.368606 3.811062 7.261874 2.466855 8.599978 1.408180 7.232117 2.820368 9.697726 0.000000 1.441737 2.973910 5.442814 1.243481 2.909914 3.219297 5.346095 1.484602 3.709059 2.542844 4.993269 2.521071 4.011742 3.832389 6.165658 0.000000 1.442048 5.443971 2.973123 2.910805 1.243486 5.349778 3.216401 3.708660 1.484472 4.993255 2.542555 4.010324 2.521198 6.165185 3.832177 2.511035 0.000000 4.132474 4.237140 8.093740 4.902358 5.907946 5.077837 6.972944 2.465443 6.249596 2.823916 7.517900 1.407076 6.154872 2.447776 8.505693 3.818487 5.399008 0.000000 4.132402 8.096225 4.237108 5.910584 4.902524 6.978184 5.077627 6.250783 2.465444 7.519522 2.823861 6.155025 1.407074 8.507076 2.447782 5.400568 3.818534 7.325592 0.000000 5.021554 3.702896 9.151662 5.190174 6.738589 4.840117 8.149609 2.846858 7.309895 2.441415 8.622153 2.441400 7.217311 1.410502 9.658633 4.329961 6.335190 1.415210 8.425338 0.000000 5.021585 9.153907 3.703024 6.740815 5.190217 8.155007 4.840378 7.310622 2.846889 8.623338 2.441382 7.216903 2.441428 9.659458 1.410522 6.336319 4.329896 8.424671 1.415212 9.574510 0.000000 4.494219 1.437049 8.252458 2.761163 5.736233 1.240355 8.483688 3.169615 6.512601 2.470352 7.785146 4.506238 6.496998 3.518840 8.826014 3.191193 5.488180 5.158003 7.712704 4.756843 8.795101 0.000000 4.493611 8.250360 1.437096 5.733435 2.758093 8.484931 1.240335 6.509534 3.168926 7.782023 2.470298 6.493391 4.505803 8.822276 3.519194 5.485326 3.189216 7.708604 5.157923 8.790929 4.757110 8.469223 0.000000 5.510506 2.395984 8.760384 3.375525 6.273223 2.473628 9.208438 4.441438 7.314832 3.725943 8.456092 5.837398 7.449900 4.718367 9.522599 4.198434 6.248332 6.518031 8.641177 6.045712 9.605656 1.503698 9.020649 0.000000 5.511782 8.760412 2.395965 6.272199 3.375268 9.211611 2.473678 7.313737 4.441866 8.454989 3.726102 7.448142 5.837820 9.520794 4.718184 6.247411 4.198619 8.638834 6.518204 9.603291 6.045650 9.022754 1.503696 9.366232 0.000000 2.315448 4.652914 5.995581 3.942629 4.109260 5.028225 4.981730 2.165595 4.140812 3.429248 5.366354 1.092773 4.156570 3.913010 6.348325 2.706844 3.429750 2.176702 5.362027 3.436732 6.349511 5.250281 5.699140 6.541886 6.777891 0.000000 2.315172 5.997988 4.652706 4.112103 3.942981 4.986167 5.027081 4.142345 2.165592 5.368158 3.429231 4.157190 1.092768 6.349941 3.913044 3.431723 2.707108 5.362545 2.176730 6.350577 3.436769 5.702669 5.249606 6.779674 6.542414 3.548813 0.000000 5.842119 2.575284 10.025430 5.078609 7.355257 4.096804 9.375525 3.445400 8.242960 2.155941 9.581295 3.913903 8.209967 1.093831 10.690388 4.696604 7.114781 3.448973 9.478431 2.190522 10.646918 3.660104 9.785974 4.658565 10.408978 5.006474 7.306893 0.000000 5.842264 10.026896 2.575604 7.356386 5.078351 9.380521 4.097601 8.242809 3.445420 9.581526 2.155922 8.208687 3.913938 10.690091 1.093828 7.115012 4.696327 9.476741 3.448983 10.645757 2.190545 9.789680 3.660799 10.410732 4.658113 7.305082 5.006504 11.682964 0.000000 4.746014 5.331265 8.416100 5.840016 6.473305 6.079957 7.079928 3.453423 6.620789 3.918307 7.813144 2.171176 6.475541 3.440826 8.715993 4.690553 5.920072 1.094393 7.536802 2.182486 8.597136 6.231883 7.952005 7.606240 8.949760 2.508836 5.744431 4.359227 9.657972 0.000000 4.745870 8.418984 5.331231 6.476372 5.840252 7.085310 6.079776 6.622453 3.453416 7.815299 3.918251 6.476235 2.171153 8.718040 3.440834 5.922029 4.690661 7.537439 1.094392 8.598507 2.182484 7.956305 6.231813 8.952461 7.606429 5.744425 2.508850 9.660352 4.359244 7.708159 0.000000 6.084608 4.569040 10.165186 6.267971 7.786066 5.724292 9.045746 3.941999 8.333132 3.431075 9.632714 3.435942 8.199421 2.171849 10.642571 5.424906 7.390349 2.183185 9.361868 1.095157 10.524377 5.635445 9.749349 6.877206 10.556947 4.346561 7.321473 2.523813 11.626275 2.519938 9.481308 0.000000 6.084626 10.167641 4.569240 7.788475 6.268020 9.051415 5.724832 8.333999 3.942029 9.634091 3.431051 8.199124 3.435962 10.643610 2.171877 7.391604 5.424844 9.361312 2.183187 10.524544 1.095156 9.753773 5.635904 10.559642 6.877028 7.320497 4.346594 11.627688 2.523858 9.479996 2.519935 11.448003 0.000000 5.173506 2.776190 8.001093 2.872238 5.550248 3.048330 8.551258 4.468184 6.801232 4.014124 7.831553 5.890560 7.117075 5.171851 8.945299 3.919665 5.686679 6.735212 8.327125 6.431077 9.166341 2.119496 8.258487 1.105177 8.490014 6.472815 6.584452 5.259183 9.769672 7.808972 8.757746 7.338975 10.142124 0.000000 6.113261 3.334367 9.236989 4.077495 6.932513 2.669730 9.888452 5.238232 7.734159 4.581820 8.854531 6.608557 7.744538 5.535489 9.815505 4.916345 6.817965 7.303948 8.827045 6.841870 9.803151 2.146094 9.642498 1.099645 10.020165 7.270515 7.070112 5.437576 10.702706 8.376839 9.054233 7.650972 10.695105 1.798082 0.000000 6.266997 2.523967 9.565943 4.125744 6.963192 3.266367 9.857421 4.896843 8.197717 3.936845 9.338305 6.247967 8.389694 4.692250 10.461502 4.875873 7.036477 6.752388 9.623759 6.086167 10.590610 2.160432 9.707277 1.101585 9.970517 7.055076 7.702120 4.410617 11.340262 7.845277 9.947845 6.806427 11.566519 1.783699 1.811287 0.000000 5.176280 8.002441 2.776736 5.550290 2.873980 8.555621 3.048602 6.801729 4.470092 7.831967 4.015425 7.117111 5.892487 8.945127 5.172683 5.687176 3.921642 8.326668 6.736763 9.165778 6.432188 8.261775 2.119448 8.490951 1.105179 6.584507 6.474957 9.769490 5.259475 8.757030 7.810576 10.141280 7.339880 7.572640 9.161989 9.054501 0.000000 6.114697 9.236596 3.334244 6.931170 4.076850 9.891135 2.669799 7.732759 5.238453 8.853005 4.581742 7.742479 6.608784 9.813139 5.534996 6.816827 4.916317 8.824240 7.303871 9.800205 6.841495 9.644151 2.146137 10.019833 1.099648 7.068148 7.270881 10.700327 5.436792 9.051057 8.376782 10.691744 7.650447 9.160838 10.746738 10.545320 1.798076 0.000000 6.267829 9.566603 2.523473 6.962714 4.125909 9.861191 3.266251 8.196793 4.896698 9.337600 3.936263 8.387845 6.247680 10.460082 4.691118 7.035763 4.875888 9.621356 6.751675 10.588418 6.085123 9.710097 2.160444 9.971395 1.101585 7.700005 7.054988 11.339024 4.409118 9.944906 7.844548 11.563986 6.805187 9.054530 10.546543 10.622009 1.783680 1.811303 0.000000 C18H14O7 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 0 328.1883999999998 AuxInfo=1/0/N:24,25,18,19,20,21,12,13,14,15,22,23,8,9,10,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:39OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s8;s9;s10;s11;s1s4s8;s1s5s9;s12;s13;s14s18;s15s19;s2s6;s3s7;s22;s23;s12;s13;s14;s15;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3616535 0.1122744 0.1109542 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= 15931 NPrTT= 83188 LenC2= 13055 LenP2D= 40389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.68D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1218.84005331801 -1218.40744150630 0.432611811705 -1219.17200739013 -0.764565883826 -1219.24357121024 -0.071563820106 -1219.37446376713 -0.130892556896 -1219.39826746914 -0.023803702003 -1219.40448757106 -0.006220101920 -1219.40489790454 -0.000410333481 -1219.40494672517 -0.000048820636 -1219.40495623642 -0.000009511244 -1219.40513288260 -0.000176646184 -1219.40513805260 -0.000005169997 -1219.40513630108 0.000001751514 -1219.40513822163 -0.000001920549 -1219.40513829957 -0.000000077940 -1219.40513830121 -0.000000001637 -1219.40513830146 -0.000000000251 -1219.40513830146 -0.000000000001 -1219.40513830150 -0.000000000034 -1219.40513830 19 1.213788498127e+03 -7.033453904331e+03 2.509514890247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254272 IEndB= 254272 NGot= 402653184 MDV= 402493115 LenX= 402493115 LenY= 402415390 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652512 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= 690000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 5.13D+02 9.25D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.67D+02 2.16D+00. 117 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 9.27D-01 1.09D-01. 117 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 5.08D-04 1.61D-03. 94 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.07D-07 2.30D-05. 18 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.44D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.90D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 583 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.407 -23.246 190.412 -0.056 -0.075 209.292 461.439 -54.923 351.225 -0.133 -0.357 444.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5418.700S 2017-04-19T20:01:15.000+02:00 -18.82146 -18.81684 -18.81683 -18.78037 -18.78032 -18.77161 -18.77160 -10.05209 -10.05206 -10.04258 -10.04257 -9.99331 -9.99330 -9.94856 -9.94854 -9.93503 -9.93500 -9.93202 -9.93200 -9.92903 -9.92900 -9.92687 -9.92685 -9.90800 -9.90798 -1.03542 -1.02051 -1.01899 -0.98421 -0.95087 -0.95070 -0.93965 -0.80526 -0.80282 -0.72949 -0.71704 -0.71487 -0.71250 -0.67925 -0.67881 -0.64145 -0.60439 -0.58196 -0.58023 -0.57959 -0.54143 -0.52227 -0.49910 -0.48649 -0.45691 -0.44767 -0.44642 -0.44514 -0.43974 -0.43655 -0.43491 -0.42090 -0.41765 -0.41515 -0.41113 -0.40753 -0.40283 -0.39737 -0.38828 -0.38802 -0.36777 -0.36719 -0.36309 -0.35999 -0.35297 -0.34720 -0.34708 -0.34447 -0.33619 -0.33150 -0.32681 -0.32254 -0.32075 -0.28541 -0.28163 -0.27801 -0.25959 -0.25407 -0.24720 -0.24573 -0.24364 -0.23653 -0.23162 -0.23013 -0.11470 -0.09916 -0.06269 -0.06266 -0.04598 -0.04530 -0.02167 -0.00871 0.04467 0.05866 0.06953 0.08259 0.08839 0.09866 0.10423 0.11708 0.11791 0.12060 0.12209 0.12690 0.12983 0.13643 0.13705 0.14274 0.14557 0.14891 0.15431 0.16369 0.16383 0.16949 0.18191 0.18689 0.18772 0.19658 0.19824 0.20655 0.21855 0.22370 0.23240 0.23731 0.24162 0.24362 0.24918 0.25354 0.26306 0.26657 0.26790 0.26877 0.27193 0.27515 0.27560 0.27744 0.30057 0.30235 0.31675 0.31908 0.32346 0.33012 0.33759 0.34818 0.34881 0.35363 0.35562 0.35749 0.36092 0.36329 0.37416 0.37501 0.38295 0.38397 0.39158 0.39162 0.39880 0.40908 0.41189 0.41254 0.41308 0.42705 0.42761 0.43084 0.44273 0.44881 0.45731 0.46829 0.48939 0.49367 0.50115 0.51119 0.51521 0.51655 0.51674 0.53316 0.54809 0.58655 0.58661 0.59348 0.59547 0.60930 0.61551 0.62159 0.63301 0.63797 0.65359 0.65696 0.66697 0.68675 0.69306 0.69630 0.70907 0.71279 0.71736 0.75679 0.76736 0.77508 0.81225 0.81593 0.83454 0.84229 0.86232 0.87310 0.88358 0.89206 0.89463 0.90528 0.90740 0.90920 0.91976 0.93646 0.94845 0.96978 0.97898 0.97937 0.98885 0.99020 1.01332 1.02027 1.02584 1.05864 1.07822 1.07981 1.09365 1.10466 1.11514 1.11768 1.11936 1.12864 1.13848 1.18022 1.20145 1.21184 1.24865 1.29024 1.29727 1.29865 1.30317 1.45047 1.45901 1.64063 1.65134 1.67434 1.69080 1.74967 1.78590 1.79413 22.25138 22.28272 22.37459 22.37505 22.48071 22.48135 22.54155 22.55024 22.55826 22.56214 22.61151 22.61178 22.64710 22.64861 22.65292 22.66809 22.75365 22.75398 41.49346 41.51276 41.52419 41.52527 41.54371 41.56058 41.57381 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 O O O O O O O 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 -0.356662 -0.290356 -0.290376 -0.189499 -0.189536 -0.200814 -0.200810 0.134465 0.134302 0.300603 0.300675 -0.306792 -0.306838 -0.358552 -0.358597 0.221325 0.221635 -0.239075 -0.239009 -0.195285 -0.195274 0.266592 0.266769 -0.748410 -0.748536 0.276347 0.276452 0.258568 0.258576 0.239365 0.239370 0.238928 0.238940 0.280541 0.242809 0.247418 0.280437 0.242836 0.247465 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 O O O O C C C C C C C C C C C C C C C C C C -0.356662 -0.290356 -0.290376 -0.189499 -0.189536 -0.200814 -0.200810 0.134465 0.134302 0.300603 0.300675 -0.030444 -0.030386 -0.099984 -0.100021 0.221325 0.221635 0.000290 0.000361 0.043643 0.043666 0.266592 0.266769 0.022358 0.022202 0.00000 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