Gaussian 09 GINC-KIMIK2120 CBGUSER 000104683 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.2023999999997 0 1 AuxInfo=1/0/N:25,26,16,23,24,21,22,14,15,17,18,11,19,20,12,13,9,10,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s2;s9s10;s1;s2;s9;s10;s14s15;s12;s13;s7s17;s8s18;s12;s13;s19;s20;s21s23;s22s24;s11;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3160.inp" -scrdir="/scratch/" chk=000104683.chk nprocshared=8 mem=21GB #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 000104683 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 4 5 6 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 9 12 10 13 7 8 7 8 19 20 11 14 11 15 27 17 21 18 22 16 28 16 29 30 19 31 20 32 23 24 25 33 26 34 25 35 26 36 37 38 1.3849 1.361 1.3609 1.3849 1.2548 1.2547 1.2547 1.2547 1.4201 1.4202 1.3831 1.3831 1.3949 1.3948 1.0867 1.3949 1.3949 1.383 1.3831 1.3947 1.0858 1.395 1.0865 1.0861 1.3948 1.0875 1.3948 1.0868 1.3949 1.3949 1.3949 1.0868 1.3949 1.0858 1.3949 1.087 1.3948 1.087 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 3 3 5 4 4 6 1 1 11 2 2 11 9 9 10 1 1 17 2 2 18 9 9 16 10 10 16 14 14 15 12 12 19 13 13 20 7 7 17 8 8 18 12 12 25 13 13 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 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 26 26 26 12 13 5 19 19 6 20 20 11 14 14 11 15 15 10 27 27 17 21 21 18 22 22 16 28 28 16 29 29 15 30 30 19 31 31 20 32 32 17 23 23 18 24 24 25 33 33 26 34 34 25 35 35 26 36 36 23 37 37 24 38 38 117.7005 117.6996 122.0432 118.9728 118.9841 122.0408 118.9816 118.9776 119.1655 119.1246 121.7098 120.0201 119.9801 119.9998 119.1412 120.6269 120.1624 120.0258 119.9827 119.9915 119.1666 119.127 121.7063 119.1493 120.9239 119.9269 120.0041 120.3334 119.6625 119.9959 120.0009 120.0032 120.0062 118.2996 121.6942 119.1516 120.2319 120.5969 120.0104 119.9929 119.9967 120.0203 119.9819 119.9978 120.0122 121.6344 118.3393 119.1506 120.9286 119.9208 120.0063 122.041 117.9527 120.0016 122.0358 117.9626 119.9872 119.9816 120.0309 119.9921 119.9747 120.0332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 13 13 10 10 3 3 5 5 4 4 6 6 1 1 14 14 1 1 11 11 2 2 15 15 2 2 11 11 1 1 21 21 1 1 17 17 2 2 22 22 2 2 18 18 9 9 28 28 10 10 29 29 12 12 31 31 13 13 32 32 7 7 17 17 8 8 18 18 12 12 33 33 13 13 34 34 19 19 35 35 20 20 36 36 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 12 12 10 10 13 13 19 19 19 19 20 20 20 20 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 11 14 17 21 11 15 18 22 17 23 17 23 18 24 18 24 10 27 10 27 16 28 16 28 9 27 9 27 16 29 16 29 19 31 19 31 25 33 25 33 20 32 20 32 26 34 26 34 15 30 15 30 14 30 14 30 7 23 7 23 8 24 8 24 25 35 25 35 26 36 26 36 23 37 23 37 24 38 24 38 21 37 21 37 22 38 22 38 45.1068 -135.0018 -135.0898 44.9946 -45.0001 135.0027 -45.0988 135.0019 -179.9986 0.0078 -0.0246 179.9818 -179.9953 -0.0002 -0.0118 179.9834 179.8893 2.9147 0.0009 -176.9737 -179.8887 0.1168 -0.0002 -179.9947 -179.9973 -3.0083 -0.0001 176.9888 179.9958 -0.0368 -0.0013 179.966 -179.9037 0.1001 0.0118 -179.9844 179.9102 1.2966 -0.0053 -178.6189 -179.8991 -1.5007 -0.0026 178.3959 179.9033 -0.1116 0.0067 179.9918 -0.0013 -179.9782 179.9933 0.0164 0.002 179.979 -179.9655 0.0114 179.9886 -0.0177 -0.0153 179.9784 179.9896 -0.0056 1.5971 -178.3981 -179.9892 -0.0378 0.0171 179.9685 -179.9857 0.0258 0.0095 -179.979 0.0047 -179.7706 178.6636 -1.1117 -0.0027 179.9813 -179.9879 -0.0039 -0.0106 179.7645 -179.964 -0.1888 -0.0054 -179.9893 179.9837 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 16290 NPrTT= 85660 LenC2= 13937 LenP2D= 43964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.84D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00762 0.01426 0.01848 0.01946 0.01952 0.02061 0.02148 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02163 0.02166 0.02169 0.02179 0.02192 0.02206 0.02215 0.02222 0.02230 0.02244 0.02250 0.02269 0.02295 0.02356 0.02616 0.04525 0.08978 0.09785 0.11650 0.14437 0.15643 0.15905 0.15985 0.15999 0.16000 0.16000 0.16002 0.16003 0.16021 0.16037 0.16185 0.20515 0.21823 0.22007 0.22108 0.23022 0.23445 0.23528 0.23586 0.23906 0.24290 0.24361 0.24967 0.24996 0.25001 0.25011 0.25040 0.25143 0.25248 0.26054 0.34641 0.35114 0.35165 0.35173 0.35180 0.35213 0.35233 0.35264 0.35277 0.35307 0.35308 0.35520 0.36491 0.38802 0.41746 0.42294 0.42414 0.42505 0.42667 0.42987 0.43399 0.45232 0.46260 0.46371 0.46486 0.46504 0.46599 0.46674 0.46942 0.47498 0.47816 0.48274 0.48425 0.49437 0.50689 0.53486 0.54871 0.75010 0.80697 0.81535 0.81584 1.07926 RFO step: Lambda=-1.17375209D-07. 1 2 3 0.00109472 0.00000103 0.00000000 0.00000060 0.00000009 0.00000009 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 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 2.67836 2.67447 2.69233 2.65992 2.43901 2.43462 2.43941 2.44755 2.81108 2.80707 2.66947 2.66760 2.66789 2.66390 2.06621 2.66128 2.67758 2.66569 2.67729 2.66750 2.06561 2.67028 2.06550 2.06842 2.66336 2.06373 2.66436 2.06211 2.66850 2.66607 2.66900 2.06623 2.66548 2.06685 2.66554 2.06415 2.66855 2.06405 2.06754 2.06783 2.11180 2.11773 2.16548 2.05777 2.05994 2.16018 2.06333 2.05961 2.13021 2.02913 2.12111 2.12438 2.02905 2.12665 2.06085 2.10783 2.11428 2.01826 2.14980 2.11256 2.15903 2.01742 2.10539 2.07419 2.08179 2.12720 2.07010 2.08563 2.12744 2.11253 2.08540 2.08514 2.05607 2.11534 2.11177 2.05818 2.13957 2.08542 2.06380 2.07567 2.14370 2.05734 2.07863 2.14715 2.08633 2.10768 2.08909 2.09061 2.07212 2.12045 2.05996 2.08992 2.13330 2.05401 2.09439 2.13477 2.10760 2.07357 2.10202 2.11071 2.08426 2.08816 0.64260 -2.57726 -2.61928 0.59854 -0.75467 2.46995 -0.37177 2.82537 3.13792 0.00108 -0.00220 -3.13903 -3.05809 0.09631 0.09554 -3.03324 3.10109 -0.01791 0.04186 -3.07715 -3.07614 0.06313 -0.01238 3.12690 -3.09454 0.02438 -0.04061 3.07830 3.06823 -0.06931 0.00978 -3.12776 -3.07594 0.06288 -0.00882 3.13001 3.07940 -0.04770 0.01803 -3.10907 -3.10834 0.02586 -0.02498 3.10922 3.09614 -0.04448 0.00826 -3.13237 -0.01996 3.13818 3.12402 -0.00103 0.02123 -3.13690 -3.12452 0.00054 3.14158 -0.00497 0.00274 3.13938 -3.10299 0.02525 0.04575 -3.10919 -3.13741 0.00006 0.00917 -3.13654 3.12010 -0.01493 -0.00799 3.14017 -0.01361 3.12931 3.11365 -0.02661 0.00973 3.14106 -3.13286 -0.00153 0.00035 3.14059 -3.13701 0.00322 -0.00987 -3.14118 3.12500 -0.00631 -0.00004 -0.00003 -0.00003 -0.00005 -0.00011 -0.00009 -0.00010 -0.00009 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 -0.00004 0.00005 -0.00011 -0.00009 -0.00011 -0.00016 -0.00015 -0.00012 -0.00006 -0.00011 -0.00006 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 -0.00012 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 -0.00002 -0.00003 -0.00002 -0.00006 0.00000 -0.00006 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00008 -0.00008 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00011 -0.00006 -0.00005 0.00001 -0.00005 0.00004 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00005 0.00000 -0.00005 -0.00005 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00007 -0.00004 -0.00004 0.00002 0.00004 -0.00007 0.00006 0.00003 -0.00009 0.00005 -0.00002 -0.00003 -0.00008 0.00002 0.00006 -0.00006 -0.00001 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-0.00003 0.00008 0.00005 -0.00013 0.00007 0.00006 -0.00013 0.00002 0.00008 -0.00009 0.00001 0.00005 -0.00006 0.00004 0.00004 -0.00007 0.00009 0.00008 -0.00017 0.00007 0.00002 -0.00009 -0.00004 0.00001 0.00003 -0.00005 0.00000 0.00006 0.00090 0.00098 -0.00052 -0.00058 0.00007 0.00026 -0.00002 -0.00006 0.00015 0.00008 -0.00008 -0.00015 -0.00200 -0.00209 -0.00224 -0.00232 -0.00010 0.00027 -0.00018 0.00019 0.00008 0.00006 0.00015 0.00012 0.00031 -0.00007 0.00010 -0.00028 -0.00018 -0.00012 0.00001 0.00007 -0.00006 -0.00010 -0.00001 -0.00005 0.00001 0.00036 -0.00005 0.00030 -0.00013 -0.00033 -0.00008 -0.00028 0.00010 0.00014 0.00006 0.00009 -0.00002 -0.00011 0.00000 -0.00009 -0.00005 0.00003 -0.00011 -0.00003 -0.00008 -0.00001 -0.00004 0.00003 -0.00008 0.00000 0.00011 0.00020 0.00016 0.00002 0.00009 -0.00005 0.00018 0.00022 0.00009 0.00014 0.00013 0.00017 -0.00021 -0.00017 0.00004 0.00006 0.00001 0.00002 -0.00015 -0.00019 0.00000 -0.00005 -0.00012 -0.00013 -0.00016 -0.00017 2.67841 2.67448 2.69227 2.65993 2.43885 2.43451 2.43927 2.44737 2.81094 2.80697 2.66945 2.66752 2.66782 2.66396 2.06621 2.66128 2.67752 2.66562 2.67727 2.66755 2.06560 2.67026 2.06549 2.06840 2.66341 2.06372 2.66441 2.06210 2.66847 2.66606 2.66902 2.06624 2.66549 2.06685 2.66556 2.06416 2.66856 2.06405 2.06753 2.06781 2.11152 2.11773 2.16549 2.05775 2.05994 2.16022 2.06328 2.05962 2.13005 2.02922 2.12119 2.12446 2.02902 2.12659 2.06085 2.10777 2.11434 2.01832 2.14975 2.11256 2.15904 2.01744 2.10536 2.07417 2.08186 2.12716 2.07019 2.08559 2.12741 2.11246 2.08543 2.08518 2.05614 2.11530 2.11174 2.05825 2.13962 2.08529 2.06387 2.07573 2.14357 2.05735 2.07870 2.14705 2.08634 2.10773 2.08902 2.09065 2.07216 2.12037 2.06006 2.09000 2.13312 2.05407 2.09441 2.13468 2.10756 2.07358 2.10204 2.11066 2.08426 2.08822 0.64350 -2.57628 -2.61980 0.59796 -0.75460 2.47021 -0.37179 2.82531 3.13807 0.00116 -0.00228 -3.13918 -3.06009 0.09423 0.09330 -3.03556 3.10099 -0.01764 0.04168 -3.07695 -3.07606 0.06319 -0.01223 3.12702 -3.09423 0.02431 -0.04051 3.07803 3.06805 -0.06943 0.00979 -3.12769 -3.07601 0.06278 -0.00883 3.12996 3.07941 -0.04734 0.01798 -3.10877 -3.10847 0.02553 -0.02506 3.10894 3.09625 -0.04434 0.00832 -3.13227 -0.01998 3.13807 3.12402 -0.00112 0.02118 -3.13687 -3.12463 0.00051 3.14150 -0.00498 0.00270 3.13941 -3.10307 0.02526 0.04586 -3.10899 -3.13725 0.00008 0.00926 -3.13660 3.12028 -0.01470 -0.00789 3.14030 -0.01348 3.12949 3.11343 -0.02679 0.00977 3.14112 -3.13286 -0.00151 0.00020 3.14039 -3.13702 0.00318 -0.00999 -3.14131 3.12484 -0.00648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000019 0.006785 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.758043e-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 4 5 6 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 9 12 10 13 7 8 7 8 19 20 11 14 11 15 27 17 21 18 22 16 28 16 29 30 19 31 20 32 23 24 25 33 26 34 25 35 26 36 37 38 1.4173 1.4153 1.4247 1.4076 1.2907 1.2883 1.2909 1.2952 1.4876 1.4854 1.4126 1.4116 1.4118 1.4097 1.0934 1.4083 1.4169 1.4106 1.4168 1.4116 1.0931 1.413 1.093 1.0946 1.4094 1.0921 1.4099 1.0912 1.4121 1.4108 1.4124 1.0934 1.4105 1.0937 1.4105 1.0923 1.4121 1.0922 1.0941 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 3 3 5 4 4 6 1 1 11 2 2 11 9 9 10 1 1 17 2 2 18 9 9 16 10 10 16 14 14 15 12 12 19 13 13 20 7 7 17 8 8 18 12 12 25 13 13 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 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 26 26 26 12 13 5 19 19 6 20 20 11 14 14 11 15 15 10 27 27 17 21 21 18 22 22 16 28 28 16 29 29 15 30 30 19 31 31 20 32 32 17 23 23 18 24 24 25 33 33 26 34 34 25 35 35 26 36 36 23 37 37 24 38 38 120.9969 121.337 124.0728 117.9014 118.0258 123.7691 118.2201 118.0069 122.0518 116.2607 121.5309 121.7181 116.2563 121.8482 118.0781 120.7699 121.1391 115.6377 123.1747 121.041 123.7032 115.5895 120.6302 118.8424 119.278 121.8795 118.608 119.498 121.8936 121.0391 119.4843 119.4698 117.8042 121.2001 120.9955 117.9249 122.5882 119.4855 118.2472 118.9273 122.8249 117.8767 119.0966 123.0224 119.538 120.7609 119.6959 119.7834 118.7238 121.4928 118.0272 119.7433 122.229 117.6858 119.9994 122.3136 120.7566 118.8066 120.4367 120.935 119.4193 119.643 -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 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 12 12 9 9 13 13 10 10 3 3 5 5 4 4 6 6 1 1 14 14 1 1 11 11 2 2 15 15 2 2 11 11 1 1 21 21 1 1 17 17 2 2 22 22 2 2 18 18 9 9 28 28 10 10 29 29 12 12 31 31 13 13 32 32 7 7 17 17 8 8 18 18 12 12 33 33 13 13 34 34 19 19 35 35 20 20 36 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 12 12 10 10 13 13 19 19 19 19 20 20 20 20 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 11 14 17 21 11 15 18 22 17 23 17 23 18 24 18 24 10 27 10 27 16 28 16 28 9 27 9 27 16 29 16 29 19 31 19 31 25 33 25 33 20 32 20 32 26 34 26 34 15 30 15 30 14 30 14 30 7 23 7 23 8 24 8 24 25 35 25 35 26 36 26 36 23 37 23 37 24 38 24 38 21 37 21 37 22 38 22 36.8185 -147.666 -150.0739 34.2938 -43.2393 141.5177 -21.301 161.8819 179.7895 0.062 -0.1258 -179.8532 -175.2156 5.5183 5.4743 -173.7918 177.6796 -1.0263 2.3984 -176.3074 -176.2498 3.6172 -0.709 179.1579 -177.3041 1.3968 -2.327 176.3739 175.7966 -3.9711 0.5603 -179.2074 -176.2385 3.603 -0.5052 179.3364 176.4366 -2.7332 1.0329 -178.1368 -178.0949 1.4818 -1.4313 178.1454 177.3958 -2.5486 0.4731 -179.4714 -1.1434 179.8042 178.9933 -0.0591 1.2165 -179.731 -179.0217 0.0309 179.9991 -0.2847 0.1572 179.8733 -177.7882 1.4469 2.6215 -178.1434 -179.7602 0.0036 0.5255 -179.7107 178.7686 -0.8554 -0.4576 179.9184 -0.78 179.2965 178.3988 -1.5248 0.5573 179.9694 -179.4999 -0.0878 0.02 179.9423 -179.7376 0.1847 -0.5656 -179.9764 179.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13213 0.85953 0.93299 0.88848 1.04891 1.12831 1.32383 0.21490 0.28321 0.46440 1.13213 0.85953 0.93329 0.88876 1.24514 0.99238 1.26296 0.40419 0.15540 0.40291 1.13268 0.85888 0.98595 0.92099 1.17569 0.93108 1.21264 0.37212 0.20941 0.39752 1.13268 0.85887 0.98642 0.92171 1.03041 0.90935 1.37840 0.34885 0.18471 0.44038 1.13267 0.85888 0.98576 0.92065 1.18345 1.14846 0.98818 0.37657 0.32843 0.27433 1.13267 0.85889 0.98449 0.92203 1.05949 1.19053 1.07204 0.36699 0.34391 0.27566 1.15952 0.83050 0.89797 0.58413 1.01034 0.97145 0.99096 0.22387 0.10315 0.20370 1.15952 0.83048 0.89724 0.59074 0.98128 0.97290 1.01798 0.29429 0.08142 0.15520 1.17437 0.81390 0.77580 0.28270 0.75415 0.93613 0.88191 -0.03228 -0.01424 0.06418 1.17435 0.81393 0.77469 0.28261 0.91217 0.84972 0.81393 -0.04070 0.02074 0.06520 1.17421 0.81396 0.74618 0.50975 0.91981 0.90725 0.85742 0.13411 0.20188 0.24742 1.17435 0.81396 0.77462 0.27898 0.89874 0.78075 0.89965 0.00861 0.00000 0.00006 1.17437 0.81392 0.77589 0.27865 0.82392 0.77883 0.97324 0.18256 -0.02540 -0.15603 1.17429 0.81407 0.74891 0.54561 0.93035 0.88948 0.83857 0.07282 0.18075 0.21191 1.17430 0.81408 0.74897 0.54450 0.95151 0.87433 0.82593 0.18818 0.10283 0.17830 1.17439 0.81413 0.75828 0.50951 0.92567 0.87842 0.81785 -0.04007 0.14452 0.17051 1.17428 0.81400 0.75018 0.56585 0.87298 0.90683 0.87357 0.19323 0.16537 0.21112 1.17426 0.81394 0.75235 0.54122 0.78362 0.92417 0.95473 0.20804 0.14003 0.19732 1.17428 0.81397 0.77103 0.29318 0.82119 0.93484 0.86920 0.04690 -0.15654 0.01310 1.17428 0.81391 0.76955 0.30963 0.85743 0.93663 0.83048 0.19986 -0.19384 -0.11205 1.17433 0.81398 0.75702 0.52702 0.88440 0.90621 0.84916 0.19374 0.10028 0.16589 1.17434 0.81402 0.75631 0.54295 0.76670 0.92614 0.94865 0.21601 0.06898 0.17175 1.17433 0.81404 0.75430 0.56108 0.86474 0.93318 0.83867 0.15326 0.17238 0.13037 1.17433 0.81403 0.75410 0.56540 0.76520 0.95860 0.91322 0.20506 0.17182 0.08040 1.17437 0.81408 0.75666 0.52737 0.85792 0.90439 0.86413 0.05619 0.05042 0.16051 1.17438 0.81411 0.75796 0.51758 0.76167 0.91983 0.94429 0.21672 -0.00870 0.04986 0.51343 0.18211 0.51412 0.21530 0.51446 0.21948 0.51796 0.23758 0.50555 0.17973 0.50664 0.17169 0.51449 0.20184 0.51320 0.20763 0.51005 0.19580 0.50990 0.19593 0.51577 0.22429 0.51663 0.23154 5.1596 2.3158 -0.8314 5.7163 -173.9357 -148.4298 -148.5414 -0.2201 -16.1955 16.6188 -16.9667 8.5391 8.4276 -0.2201 -16.1955 16.6188 178.5934 57.7692 -40.2494 31.7325 49.2214 56.9258 10.2011 4.0142 -17.7209 45.9730 -7153.2920 -4220.0077 -1471.8059 -181.9489 -274.8162 87.6948 271.6278 -124.3227 83.2474 -1757.8350 -1384.7306 -956.7752 1.6093 -40.7351 1.9388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:25,26,16,23,24,21,22,14,15,17,18,11,19,20,12,13,9,10,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s2;s9s10;s1;s2;s9;s10;s14s15;s12;s13;s7s17;s8s18;s12;s13;s19;s20;s21s23;s22s24;s11;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.949590 0.000000 6.015778 9.387078 0.000000 7.570223 6.088014 8.286834 0.000000 4.981379 8.900839 2.280138 9.330939 0.000000 5.622489 5.107840 7.284874 2.278678 8.024393 0.000000 4.875120 8.538613 1.290666 8.259657 1.290879 7.018704 0.000000 6.387572 4.964592 7.844100 1.288344 8.624826 1.295189 7.632266 0.000000 1.417327 3.744931 7.205406 7.257369 6.284814 5.349099 6.118858 5.999016 0.000000 3.740280 1.424722 8.795779 6.539014 8.134010 5.088546 7.843419 5.298593 2.421983 0.000000 2.475752 2.477484 7.423658 6.321157 6.737098 4.682884 6.444683 5.072094 1.412623 1.411787 0.000000 1.415271 5.357065 4.794299 6.729296 4.170379 4.857956 3.769397 5.655558 2.465331 4.374930 2.994259 0.000000 5.398310 1.407571 8.995720 4.797616 8.841093 4.164555 8.308680 3.767481 4.403340 2.469207 3.031195 5.441715 0.000000 2.402499 4.238145 8.399998 8.273142 7.341748 6.291162 7.276612 6.990218 1.411631 2.816125 2.464523 3.653329 5.162014 0.000000 4.236175 2.407071 9.817415 7.639434 8.998257 6.066606 8.797007 6.388557 2.821377 1.409675 2.465893 5.158539 3.626808 2.458905 0.000000 3.698323 3.703070 9.626473 8.436732 8.631807 6.603845 8.532611 7.153713 2.430587 2.427228 2.831549 4.852034 4.835610 1.411578 1.413049 0.000000 2.389775 6.465707 3.644782 7.479133 2.763022 5.813151 2.486708 6.538206 3.653645 5.569898 4.159040 1.408289 6.493392 4.790738 6.395020 6.052637 0.000000 5.118615 2.484882 8.274326 3.639451 8.391422 2.757141 7.694195 2.480503 4.312371 2.964680 3.104056 4.890907 1.410623 5.189101 4.119106 5.098666 5.988805 0.000000 3.678138 7.263147 2.382337 7.127161 2.384061 5.682269 1.487560 6.378335 4.840770 6.530351 5.139993 2.412740 7.035416 6.037871 7.480316 7.253986 1.409391 6.350485 0.000000 6.160604 3.738005 8.313841 2.382483 8.778219 2.385559 7.939547 1.485435 5.546150 4.361525 4.376595 5.663399 2.416724 6.513980 5.523232 6.494171 6.604293 1.409920 6.679779 0.000000 2.491031 5.184309 5.021906 5.492736 5.019108 3.527118 4.284093 4.444348 3.005192 4.374805 3.158472 1.416916 4.981899 4.164868 5.254029 5.155112 2.459434 4.111476 2.796548 4.700015 0.000000 6.621688 2.389796 9.708542 5.025307 9.633640 5.010157 9.105307 4.278159 5.686931 3.699911 4.281298 6.594590 1.416759 6.463882 4.779788 6.070060 7.504688 2.456324 7.942316 2.793036 6.155896 0.000000 4.244536 7.164804 2.776202 5.986675 3.654473 4.623895 2.497800 5.353952 5.172642 6.562927 5.269548 2.832379 6.710778 6.398518 7.582465 7.498354 2.477523 5.798477 1.412109 5.905502 2.453983 7.600620 0.000000 7.270662 4.244238 9.073339 2.784743 9.578049 3.654706 8.767760 2.497025 6.630758 5.188709 5.342938 6.786415 2.840261 7.608195 6.369356 7.484103 7.606506 2.479181 7.628129 1.410824 5.932215 2.455917 6.893075 0.000000 3.762625 6.175417 4.185563 5.048512 4.803447 3.371869 3.781071 4.256562 4.395435 5.572441 4.395593 2.444515 5.699537 5.576715 6.557489 6.547917 2.839574 4.662516 2.419828 4.846274 1.412375 6.706169 1.410541 5.991680 0.000000 7.454154 3.693625 9.742089 4.194917 9.976005 4.798652 9.314430 3.778071 6.669736 4.897551 5.281753 7.182619 2.445812 7.564451 6.033467 7.278543 8.003932 2.836133 8.206211 2.415753 6.554825 1.410510 7.676667 1.412135 6.825422 0.000000 2.736766 2.740299 6.704842 5.717350 6.188679 4.276857 5.808531 4.539625 2.184345 2.187493 1.093390 2.772133 2.843915 3.454228 3.456955 3.923955 3.756351 2.796772 4.544667 3.853321 2.837561 3.939408 4.611691 4.741914 3.844504 4.757479 0.000000 2.593757 5.331121 8.469640 9.078832 7.283153 6.996123 7.314793 7.809477 2.167194 3.908949 3.444339 3.895014 6.232196 1.093074 3.458217 2.194799 4.882070 6.175147 6.164148 7.458585 4.550411 7.543393 6.636127 8.603047 5.924523 8.618846 4.342918 0.000000 5.329125 2.599847 10.849355 8.029955 10.061472 6.634093 9.849663 6.831070 3.914151 2.167768 3.446165 6.227834 3.849879 3.458035 1.093014 2.196229 7.468834 4.517146 8.527231 5.865470 6.242807 4.816072 8.573854 6.571905 7.502751 6.101290 4.346912 4.377513 0.000000 4.570545 4.575904 10.558927 9.360785 9.488790 7.507391 9.443874 8.085660 3.422974 3.420071 3.926083 5.786427 5.760362 2.170605 2.171770 1.094561 6.957243 6.054140 8.188637 7.444233 6.109018 6.950352 8.458921 8.424118 7.504615 8.184702 5.018305 2.527715 2.529144 0.000000 2.609766 6.902310 3.983343 8.484248 2.436047 6.837977 2.701856 7.521162 3.928321 5.952267 4.572147 2.183879 7.091818 4.921432 6.672963 6.218418 1.092078 6.759070 2.182720 7.465175 3.453906 8.068259 3.463912 8.407067 3.931606 8.670665 4.268346 4.888702 7.749432 7.057784 0.000000 4.415918 2.790891 7.922055 3.944474 7.992905 2.401054 7.289900 2.666907 3.635292 2.732721 2.673057 4.217595 2.199717 4.459482 3.748312 4.496964 5.439304 1.091223 5.867009 2.166377 3.354763 3.459978 5.313771 3.453065 4.059171 3.926564 2.576267 5.373367 4.299370 5.442053 6.245793 0.000000 2.761921 4.607780 6.090470 5.143450 6.089750 2.994166 5.377201 3.989160 2.778892 3.789553 2.815143 2.188136 4.431862 3.765153 4.573186 4.553083 3.450727 3.485937 3.889704 4.206433 1.093402 5.708542 3.439591 5.538925 2.172650 6.162678 2.742260 4.266666 5.495681 5.478898 4.360578 2.558995 0.000000 7.078301 2.569636 10.399419 6.101327 10.146129 6.073649 9.731417 5.371505 6.077060 3.957098 4.695444 7.207624 2.166298 6.741251 4.883979 6.220523 8.079451 3.435556 8.621562 3.886540 6.936999 1.093731 8.414507 3.453742 7.580455 2.190340 4.456710 7.827144 4.777747 7.029850 8.527109 4.354134 6.516356 0.000000 5.335532 8.034334 2.434465 6.070322 3.978250 5.011635 2.696827 5.656433 6.250980 7.533154 6.277122 3.924253 7.450037 7.479814 8.594971 8.559015 3.454880 6.473991 2.172014 6.367107 3.455860 8.234555 1.092303 7.257634 2.196843 8.144397 5.555959 7.713832 9.561462 9.522554 4.348980 6.067084 4.357492 9.087588 0.000000 8.122208 5.336477 9.308476 2.453187 10.038916 3.984521 9.149247 2.702362 7.581746 6.256921 6.335005 7.505275 3.932103 8.600192 7.438588 8.526686 8.234188 3.457740 8.086820 2.173563 6.567427 3.457395 7.234272 1.092248 6.412764 2.199118 5.671256 9.567856 7.640798 9.467985 9.078756 4.335378 6.237590 4.375718 7.444375 0.000000 4.648309 6.385715 4.859541 4.241267 5.782195 2.635061 4.673030 3.582523 5.075155 5.927175 4.922326 3.429567 5.731283 6.190830 6.915854 7.021914 3.933496 4.519596 3.421028 4.460276 2.163570 6.684837 2.179510 5.621287 1.094094 6.631174 4.382407 6.598177 7.775523 7.959758 5.025564 3.944762 2.481382 7.649093 2.547400 5.918653 0.000000 8.436489 4.557406 10.464851 4.863682 10.728730 5.773499 10.087814 4.665019 7.663880 5.838947 6.261622 8.159517 3.434556 8.552502 6.936883 8.222046 8.903267 3.930339 9.062137 3.412851 7.573040 2.168686 8.548242 2.172563 7.780429 1.094250 5.712456 9.615951 6.922328 9.104366 9.532733 5.020773 7.229285 2.519442 8.952857 2.537370 7.578414 0.000000 0.2376764 0.1358630 0.0988512 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= 272 272 272 272 272 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 85660 LenC2= 13503 LenP2D= 42266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.37D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1251.59332210622 -1251.81035522259 -0.217033116373 -1252.13638465002 -0.326029427431 -1252.11650513934 0.019879510688 -1252.07615591532 0.040349224015 -1252.19624906204 -0.120093146716 -1252.20039056393 -0.004141501889 -1252.20041176628 -0.000021202359 -1252.20081270319 -0.000400936905 -1252.20083570553 -0.000023002343 -1252.20086068714 -0.000024981603 -1252.20086102411 -0.000000336970 -1252.20086085880 0.000000165302 -1252.20086126241 -0.000000403611 -1252.20086159157 -0.000000329156 -1252.20086159773 -0.000000006165 -1252.20086159800 -0.000000000268 -1252.20086159819 -0.000000000189 -1252.20086159825 -0.000000000053 -1252.20086159823 0.000000000013 -1252.20086160 20 1.248541037081e+03 -7.377433091754e+03 2.650544568294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769675. IVT= 264570 IEndB= 264570 NGot= 2818572288 MDV= 1999377034 LenX= 1999377034 LenY= 1999295937 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02995423e+00 9.11111946e-01 -3.27105789e-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 38 8 8 8 8 8 8 7 7 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 -0.014884015 0.034402134 -0.007280232 0.028937446 -0.005761249 -0.026479346 -0.014731127 -0.046840440 0.013884423 -0.011795318 -0.048787845 -0.002379301 -0.013836491 0.036124269 -0.034504777 0.004974617 0.037324310 0.037765547 -0.003513895 -0.000803295 -0.002212512 0.000003846 -0.002758040 0.001933817 0.000719086 -0.000964080 0.001935198 -0.014550820 0.019175653 0.017520173 0.000730029 -0.010656171 -0.013017469 -0.008509918 -0.023943163 0.002608798 -0.001410221 0.005363351 0.000584526 -0.002371983 0.019739481 0.013088707 0.019647940 0.003575937 -0.000352104 0.002139493 0.005089063 -0.000950263 -0.003886581 0.018591886 -0.012308130 0.001268671 0.000979003 0.021439735 0.023705302 0.008943549 0.018893577 0.004928682 0.010869989 -0.027306748 0.009322181 -0.007068131 0.015688642 0.002504324 -0.003827342 -0.022374846 -0.002571105 -0.020743276 0.009146241 -0.005052545 -0.021583022 -0.007879735 0.001566014 -0.000614330 0.001644841 0.001237472 -0.003113446 -0.002560016 -0.002769077 -0.004380661 -0.001211245 -0.005466946 0.001743155 0.002467925 0.005413435 -0.002320497 -0.001495354 0.002731113 0.003776899 0.002658683 -0.003603402 0.000215314 -0.003821506 -0.000887487 0.001136638 0.004809378 0.004799787 0.004348941 0.000845528 0.001225301 0.005145604 -0.003664323 -0.005832243 -0.002805826 -0.003708099 -0.001591707 -0.003284679 0.006396409 0.002014775 -0.003085520 0.004073131 -0.000604631 -0.003204160 -0.003879277 0.048787845 0.013851852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1252.23592277612 -1252.23595442416 -0.000031648047 -1252.23595338818 0.000001035983 -1252.23595474334 -0.000001355160 -1252.23595470318 0.000000040160 -1252.23595481853 -0.000000115346 -1252.23595482328 -0.000000004755 -1252.23595482340 -0.000000000116 -1252.23595482336 0.000000000039 -1252.23595482342 -0.000000000060 -1252.23595482 10 1.246588227717e+03 -7.222023381124e+03 2.574323517174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769675. IVT= 264570 IEndB= 264570 NGot= 2818572288 MDV= 1999377034 LenX= 1999377034 LenY= 1999295937 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837439 -18.830457 -18.819350 -18.818507 -18.803810 -18.803770 -14.229312 -14.214461 -10.013093 -10.002624 -10.000845 -9.999911 -9.996499 -9.983847 -9.954863 -9.952888 -9.951687 -9.951388 -9.942922 -9.942867 -9.940423 -9.939994 -9.939548 -9.939182 -9.932782 -9.931787 -1.127654 -1.113133 -1.019208 -1.012536 -0.972085 -0.957787 -0.836514 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0.262820 0.271761 0.278676 0.287532 0.291361 0.293218 0.299297 0.305635 0.308697 0.311328 0.316785 0.320069 0.326374 0.328536 0.330255 0.335422 0.338248 0.342287 0.349769 0.352902 0.354516 0.360579 0.364890 0.368537 0.374983 0.376072 0.379827 0.382468 0.386043 0.394501 0.396534 0.401023 0.411589 0.418068 0.424248 0.426746 0.445339 0.451358 0.470687 0.476333 0.480668 0.492686 0.496712 0.502396 0.512162 0.520795 0.529332 0.530996 0.535391 0.560688 0.562096 0.570161 0.576077 0.584826 0.587963 0.588837 0.594588 0.606993 0.611457 0.614681 0.620809 0.630503 0.639973 0.663232 0.663558 0.667001 0.675271 0.681710 0.688312 0.692153 0.704127 0.725132 0.740897 0.764768 0.772084 0.796116 0.806296 0.822409 0.830059 0.831109 0.860758 0.873298 0.884178 0.897179 0.907015 0.911266 0.923489 0.929271 0.938547 0.950154 0.956489 0.970796 0.972694 0.997439 1.015093 1.027091 1.038441 1.043867 1.065278 1.085981 1.114476 1.129760 1.158153 1.167642 1.187061 1.233901 1.248611 1.264727 1.289415 1.329479 1.346098 1.371084 1.376054 1.436691 1.443228 1.459111 1.540297 1.551003 1.724962 1.736130 1.761451 1.819845 22.216684 22.247161 22.281148 22.493893 22.499533 22.509349 22.517522 22.527785 22.540337 22.600609 22.613013 22.623199 22.640151 22.652672 22.668348 22.731030 22.740364 22.745430 31.328454 31.339010 41.433892 41.444796 41.524888 41.539837 41.548668 41.567639 29.115292 29.115287 29.116704 29.116781 29.116588 29.116997 22.046838 22.046846 15.956723 15.956617 15.956793 15.956816 15.954553 15.954777 15.952707 15.955667 15.954404 15.954470 15.952463 15.954527 15.952892 15.954431 15.955179 15.956052 15.954423 15.954374 2.498243 2.499085 2.547700 2.549868 2.820980 2.820568 1.610697 1.601950 1.617266 1.845997 1.858489 1.718142 1.707272 1.697654 1.803891 1.942723 1.950331 1.713336 1.725285 1.596339 1.586734 1.815903 1.884511 1.944230 1.993807 1.567456 1.693920 1.601187 1.563652 1.757346 1.709344 1.622844 1.675614 1.669873 1.858161 1.893840 2.230195 1.229891 1.217345 1.257954 1.455451 1.530033 1.371430 1.467633 1.464868 1.401218 1.465902 1.433405 1.417109 1.668077 1.708789 1.822972 1.606923 2.371998 1.530997 2.158829 2.361209 1.346349 1.451048 2.383955 1.470306 2.496115 2.589912 1.714093 1.726672 2.448443 2.435901 1.485089 1.539360 1.655604 1.678757 1.759098 1.873357 2.473950 2.602688 2.375981 1.776256 2.456946 2.062993 2.157297 2.047369 1.625080 1.604930 1.408597 1.640836 1.491424 1.524226 1.420770 1.766415 1.458070 1.665285 1.904693 2.243223 2.325491 1.942334 2.306231 1.530608 2.481146 1.434798 1.575943 2.041236 2.111291 1.796865 1.493496 1.643409 1.352809 1.731731 1.509086 1.427459 1.695947 1.314998 1.416051 1.413045 1.615266 1.703699 1.426878 1.422358 1.752065 1.553335 1.736253 1.624019 1.731943 1.617201 1.813688 1.655487 1.573524 1.631366 1.711291 1.690364 1.631174 1.896685 1.858583 1.931865 2.044842 2.050355 2.094685 2.010338 2.175659 2.225144 2.146791 1.933983 1.885734 1.665299 1.696171 1.633407 2.128718 1.718166 1.900577 2.029969 2.244292 1.930057 2.153405 1.938155 2.361423 2.006338 2.166822 2.305212 2.311934 2.621201 2.255096 2.587827 2.462101 2.723246 2.665208 2.389201 3.310520 2.324997 2.244633 2.303446 2.162963 1.963901 2.028841 2.387471 2.441139 2.610545 2.467438 2.519314 2.472442 2.475874 2.535531 2.216705 2.353952 2.379028 2.483782 2.374642 2.534338 2.372229 2.289559 2.572129 2.594990 2.648613 2.709555 2.816696 2.736663 2.828684 2.691746 2.815275 2.868813 2.839306 2.798410 2.774322 2.858481 2.879315 2.947042 2.890653 2.997549 2.960031 2.989123 3.084931 2.957645 2.773780 2.634568 2.811151 2.872186 2.656207 2.709560 2.690425 2.898475 2.870814 2.897492 2.944904 3.669279 3.967647 2.938571 2.967843 3.131340 4.873223 4.684444 5.370454 5.370215 5.442986 5.530338 57.408113 57.407881 57.406796 57.404761 57.406814 57.406898 57.406215 57.404720 57.407019 57.394566 57.394613 57.396209 57.396687 57.400987 57.400602 57.383885 57.383599 57.383292 80.066569 80.066830 105.851602 105.851775 105.840587 105.839363 105.838855 105.838349 1.246588227717D+03 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85940 0.94022 0.90957 1.03316 1.11584 1.30016 0.22952 0.30952 0.46983 1.13227 0.85940 0.94045 0.90946 1.22233 0.98448 1.24200 0.40590 0.18601 0.41774 1.13277 0.85882 0.99194 0.93034 1.21663 0.95448 1.11355 0.37926 0.24206 0.38258 1.13277 0.85881 0.99270 0.93148 1.13629 0.87519 1.27212 0.39030 0.18111 0.42194 1.13276 0.85882 0.99188 0.92996 1.26284 1.02394 0.99828 0.40440 0.27848 0.32048 1.13274 0.85886 0.98654 0.94101 1.03376 1.18368 1.07399 0.33986 0.35246 0.32243 1.15967 0.83046 0.89547 0.64786 0.99971 0.94449 0.96211 0.19520 0.09144 0.25356 1.15967 0.83045 0.89505 0.65212 0.96773 0.95254 0.98511 0.26211 0.06733 0.20473 1.17446 0.81398 0.77463 0.32489 0.74114 0.93756 0.84935 -0.03806 -0.05834 0.12035 1.17446 0.81398 0.77375 0.32631 0.88392 0.84256 0.80243 -0.04571 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0.81406 0.75371 0.57390 0.91045 0.91487 0.79364 0.12936 0.15085 0.17406 1.17436 0.81408 0.75395 0.57050 0.78771 0.96348 0.86798 0.18193 0.15860 0.10926 1.17441 0.81409 0.75769 0.54498 0.89438 0.90741 0.80309 -0.03535 0.10267 0.19902 1.17441 0.81415 0.75788 0.52712 0.79188 0.92055 0.89360 0.19735 -0.02199 0.09975 0.50943 0.17733 0.51000 0.22255 0.51026 0.22438 0.51415 0.24632 0.50162 0.18533 0.50440 0.18874 0.51098 0.21336 0.50934 0.21925 0.50593 0.20325 0.50604 0.20360 0.51004 0.21767 0.51308 0.24010 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 O O O O O O N N 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 -0.299482 -0.300033 -0.202418 -0.192715 -0.201862 -0.225316 0.020032 0.023153 0.360016 0.366303 -0.503165 0.381538 0.370894 -0.401905 -0.405993 -0.159554 -0.517391 -0.447483 0.412372 0.398840 -0.359500 -0.380965 -0.389263 -0.381847 -0.162379 -0.154707 0.313231 0.267448 0.265361 0.239523 0.313050 0.306863 0.275660 0.271409 0.290827 0.290354 0.272291 0.246815 0.00000 2.88169925e+00 6.45047920e-01 -5.19477771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3245 1.6395 -1.3204 7.6211 -176.2995 -145.7156 -147.6934 0.5181 -13.3957 15.2644 -19.7300 10.8539 8.8761 0.5181 -13.3957 15.2644 338.8398 68.8372 -39.8199 52.1282 -0.7943 6.8938 26.7916 -10.9220 -26.6968 35.6186 -9851.8861 -4513.3324 -1146.6460 215.4575 139.4029 424.2324 303.2935 380.3482 70.5427 -2009.3365 -1456.2996 -979.9098 111.9222 68.0330 61.1496 0 -1252.2359548 5.388E-9 3.233E-5 -14.6688078,8.0696248,6.599183,0.3851974,-9.9594115,11.3486888 C01 [X(C18H12N2O6)] 2.8816993 0.6450479 -0.5194778 @ 0.000003903 -0.000010573 -0.000033078 -0.000019630 -0.000028586 0.000023390 0.000052329 0.000089457 -0.000010229 -0.000001518 0.000088730 -0.000020339 0.000032531 -0.000072307 0.000056799 0.000065973 -0.000047631 -0.000046679 -0.000067632 -0.000022831 -0.000047796 -0.000062848 -0.000027963 0.000063603 -0.000028473 0.000013884 0.000012198 -0.000024260 -0.000053710 -0.000021480 0.000027813 -0.000016401 0.000014357 0.000050558 -0.000006371 0.000038847 -0.000015580 0.000086848 0.000040095 -0.000032761 -0.000018539 0.000008196 0.000000531 0.000023963 0.000011169 0.000032780 0.000022344 -0.000006206 -0.000000196 -0.000015871 0.000007526 0.000016136 0.000048083 -0.000077567 -0.000063038 -0.000006604 -0.000013670 -0.000011955 -0.000064258 0.000027378 0.000019595 0.000073145 -0.000059077 -0.000003735 -0.000032903 -0.000007289 0.000006427 0.000024373 -0.000014384 -0.000000057 0.000026182 0.000049297 -0.000020520 -0.000047010 0.000013086 0.000024470 -0.000002268 -0.000033336 -0.000012983 -0.000000718 -0.000009224 0.000000792 0.000004421 0.000005124 0.000002326 -0.000001333 -0.000002287 -0.000005049 0.000001321 -0.000001000 0.000000814 0.000004543 -0.000000440 0.000001006 -0.000012202 0.000016969 0.000005329 -0.000011501 0.000018307 0.000008343 0.000002019 -0.000004094 0.000010004 -0.000012268 0.000007479 0.000001447 -0.000006079 -0.000013075 0.000004032 0.000004948 0.000005051 0.000003095 0.000003665 0.000002376 340.2023999999997 AuxInfo=1/0/N:25,26,16,23,24,21,22,14,15,17,18,11,19,20,12,13,9,10,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s2;s9s10;s1;s2;s9;s10;s14s15;s12;s13;s7s17;s8s18;s12;s13;s19;s20;s21s23;s22s24;s11;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000104683 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:25,26,16,23,24,21,22,14,15,17,18,11,19,20,12,13,9,10,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s2;s9s10;s1;s2;s9;s10;s14s15;s12;s13;s7s17;s8s18;s12;s13;s19;s20;s21s23;s22s24;s11;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23623.inp" -scrdir="/scratch/" chk=000104683-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 000104683 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000142 0.000046 0.068028 0.026486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.349887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2148.8756702172 284 672 284 91 91 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 38 38 38 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 0 340.2023999999997 AuxInfo=1/0/N:25,26,16,23,24,21,22,14,15,17,18,11,19,20,12,13,9,10,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s2;s9s10;s1;s2;s9;s10;s14s15;s12;s13;s7s17;s8s18;s12;s13;s19;s20;s21s23;s22s24;s11;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.949590 0.000000 6.015777 9.387078 0.000000 7.570223 6.088014 8.286835 0.000000 4.981378 8.900839 2.280138 9.330939 0.000000 5.622488 5.107840 7.284873 2.278679 8.024393 0.000000 4.875120 8.538614 1.290666 8.259658 1.290878 7.018704 0.000000 6.387571 4.964592 7.844100 1.288345 8.624826 1.295189 7.632266 0.000000 1.417328 3.744932 7.205406 7.257369 6.284814 5.349099 6.118859 5.999016 0.000000 3.740281 1.424721 8.795779 6.539014 8.134010 5.088545 7.843419 5.298592 2.421983 0.000000 2.475753 2.477484 7.423659 6.321157 6.737098 4.682884 6.444684 5.072094 1.412624 1.411787 0.000000 1.415271 5.357065 4.794299 6.729296 4.170379 4.857955 3.769396 5.655557 2.465332 4.374931 2.994260 0.000000 5.398310 1.407571 8.995721 4.797616 8.841093 4.164555 8.308680 3.767481 4.403340 2.469206 3.031194 5.441715 0.000000 2.402500 4.238146 8.399999 8.273142 7.341748 6.291162 7.276612 6.990218 1.411631 2.816126 2.464523 3.653330 5.162014 0.000000 4.236175 2.407071 9.817415 7.639434 8.998256 6.066606 8.797007 6.388556 2.821377 1.409676 2.465892 5.158540 3.626808 2.458905 0.000000 3.698324 3.703070 9.626474 8.436733 8.631807 6.603845 8.532611 7.153713 2.430587 2.427228 2.831550 4.852035 4.835610 1.411578 1.413049 0.000000 2.389774 6.465707 3.644782 7.479133 2.763022 5.813150 2.486708 6.538206 3.653645 5.569898 4.159040 1.408288 6.493392 4.790738 6.395020 6.052637 0.000000 5.118615 2.484882 8.274326 3.639452 8.391423 2.757141 7.694196 2.480503 4.312371 2.964679 3.104055 4.890908 1.410622 5.189101 4.119106 5.098666 5.988805 0.000000 3.678137 7.263147 2.382338 7.127162 2.384060 5.682269 1.487560 6.378335 4.840770 6.530351 5.139993 2.412740 7.035416 6.037871 7.480315 7.253986 1.409391 6.350486 0.000000 6.160604 3.738006 8.313842 2.382482 8.778219 2.385558 7.939547 1.485434 5.546151 4.361525 4.376595 5.663399 2.416725 6.513981 5.523232 6.494171 6.604293 1.409920 6.679779 0.000000 2.491030 5.184309 5.021906 5.492737 5.019107 3.527118 4.284093 4.444348 3.005192 4.374805 3.158471 1.416915 4.981899 4.164868 5.254029 5.155112 2.459433 4.111476 2.796547 4.700015 0.000000 6.621688 2.389796 9.708542 5.025307 9.633639 5.010157 9.105307 4.278158 5.686931 3.699910 4.281298 6.594590 1.416758 6.463882 4.779787 6.070059 7.504687 2.456323 7.942316 2.793036 6.155896 0.000000 4.244536 7.164804 2.776202 5.986676 3.654473 4.623895 2.497800 5.353953 5.172642 6.562927 5.269548 2.832378 6.710778 6.398518 7.582465 7.498355 2.477522 5.798478 1.412109 5.905502 2.453983 7.600620 0.000000 7.270662 4.244238 9.073340 2.784743 9.578050 3.654707 8.767761 2.497025 6.630758 5.188709 5.342938 6.786415 2.840261 7.608196 6.369356 7.484104 7.606506 2.479181 7.628130 1.410824 5.932216 2.455917 6.893076 0.000000 3.762624 6.175417 4.185563 5.048512 4.803446 3.371869 3.781071 4.256562 4.395435 5.572442 4.395593 2.444514 5.699537 5.576715 6.557489 6.547917 2.839573 4.662517 2.419827 4.846274 1.412375 6.706169 1.410540 5.991681 0.000000 7.454153 3.693625 9.742089 4.194917 9.976005 4.798652 9.314430 3.778070 6.669736 4.897550 5.281752 7.182619 2.445812 7.564452 6.033467 7.278543 8.003932 2.836133 8.206211 2.415753 6.554824 1.410510 7.676666 1.412134 6.825422 0.000000 2.736766 2.740300 6.704842 5.717350 6.188678 4.276857 5.808531 4.539625 2.184344 2.187493 1.093390 2.772133 2.843916 3.454228 3.456955 3.923955 3.756350 2.796772 4.544666 3.853321 2.837560 3.939408 4.611691 4.741915 3.844503 4.757480 0.000000 2.593757 5.331121 8.469640 9.078833 7.283152 6.996123 7.314793 7.809477 2.167193 3.908949 3.444339 3.895014 6.232197 1.093074 3.458217 2.194800 4.882070 6.175147 6.164148 7.458585 4.550410 7.543393 6.636127 8.603047 5.924523 8.618846 4.342918 0.000000 5.329125 2.599847 10.849355 8.029955 10.061472 6.634093 9.849663 6.831070 3.914151 2.167768 3.446165 6.227835 3.849879 3.458035 1.093014 2.196229 7.468833 4.517145 8.527231 5.865471 6.242807 4.816072 8.573853 6.571906 7.502751 6.101290 4.346912 4.377513 0.000000 4.570545 4.575904 10.558926 9.360785 9.488789 7.507391 9.443873 8.085660 3.422973 3.420071 3.926083 5.786428 5.760362 2.170605 2.171770 1.094560 6.957242 6.054140 8.188636 7.444233 6.109017 6.950352 8.458920 8.424118 7.504614 8.184702 5.018305 2.527715 2.529144 0.000000 2.609766 6.902311 3.983342 8.484248 2.436046 6.837977 2.701856 7.521162 3.928322 5.952267 4.572148 2.183879 7.091818 4.921433 6.672963 6.218418 1.092078 6.759071 2.182720 7.465175 3.453905 8.068259 3.463912 8.407068 3.931606 8.670665 4.268346 4.888702 7.749433 7.057784 0.000000 4.415919 2.790891 7.922055 3.944474 7.992905 2.401053 7.289900 2.666906 3.635292 2.732721 2.673057 4.217596 2.199717 4.459482 3.748313 4.496965 5.439304 1.091223 5.867009 2.166376 3.354763 3.459977 5.313771 3.453064 4.059171 3.926563 2.576267 5.373368 4.299370 5.442053 6.245793 0.000000 2.761921 4.607781 6.090469 5.143450 6.089749 2.994166 5.377201 3.989160 2.778893 3.789554 2.815144 2.188136 4.431862 3.765153 4.573187 4.553084 3.450727 3.485938 3.889704 4.206434 1.093402 5.708542 3.439591 5.538926 2.172649 6.162678 2.742260 4.266666 5.495682 5.478898 4.360578 2.558996 0.000000 7.078300 2.569635 10.399418 6.101327 10.146128 6.073648 9.731417 5.371505 6.077060 3.957097 4.695443 7.207623 2.166297 6.741251 4.883979 6.220522 8.079450 3.435555 8.621561 3.886540 6.936999 1.093731 8.414507 3.453742 7.580455 2.190341 4.456710 7.827144 4.777747 7.029850 8.527109 4.354134 6.516356 0.000000 5.335532 8.034335 2.434465 6.070322 3.978250 5.011635 2.696828 5.656434 6.250981 7.533154 6.277123 3.924253 7.450037 7.479814 8.594971 8.559016 3.454881 6.473992 2.172015 6.367107 3.455861 8.234555 1.092304 7.257635 2.196843 8.144397 5.555959 7.713832 9.561463 9.522554 4.348981 6.067084 4.357492 9.087588 0.000000 8.122207 5.336477 9.308476 2.453187 10.038916 3.984521 9.149247 2.702362 7.581746 6.256920 6.335004 7.505275 3.932102 8.600192 7.438587 8.526686 8.234187 3.457740 8.086820 2.173562 6.567427 3.457395 7.234272 1.092248 6.412764 2.199118 5.671256 9.567856 7.640798 9.467985 9.078755 4.335377 6.237589 4.375718 7.444375 0.000000 4.648309 6.385715 4.859541 4.241267 5.782195 2.635061 4.673030 3.582523 5.075155 5.927175 4.922327 3.429567 5.731283 6.190830 6.915854 7.021914 3.933496 4.519597 3.421028 4.460276 2.163571 6.684837 2.179510 5.621287 1.094095 6.631173 4.382406 6.598177 7.775522 7.959758 5.025564 3.944762 2.481382 7.649092 2.547401 5.918652 0.000000 8.436489 4.557406 10.464851 4.863682 10.728729 5.773499 10.087814 4.665018 7.663880 5.838947 6.261622 8.159516 3.434555 8.552502 6.936883 8.222046 8.903267 3.930339 9.062137 3.412851 7.573039 2.168686 8.548242 2.172562 7.780429 1.094250 5.712457 9.615951 6.922328 9.104366 9.532733 5.020772 7.229284 2.519442 8.952857 2.537370 7.578414 0.000000 C18H12N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:25,26,16,23,24,21,22,14,15,17,18,11,19,20,12,13,9,10,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s1;s2;s9s10;s1;s2;s9;s10;s14s15;s12;s13;s7s17;s8s18;s12;s13;s19;s20;s21s23;s22s24;s11;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2376765 0.1358630 0.0988512 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= 16290 NPrTT= 85660 LenC2= 13503 LenP2D= 42266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.37D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1251.60310037990 -1251.82128763998 -0.218187260083 -1252.15713148324 -0.335843843258 -1251.32785089031 0.829280592924 -1252.16174469659 -0.833893806277 -1252.17344068067 -0.011695984075 -1252.20196417820 -0.028523497529 -1252.23516393188 -0.033199753680 -1252.23562248036 -0.000458548488 -1252.23577346287 -0.000150982509 -1252.23578672237 -0.000013259498 -1252.23593240475 -0.000145682381 -1252.23593580056 -0.000003395808 -1252.23592502683 0.000010773732 -1252.23593656826 -0.000011541429 -1252.23593806146 -0.000001493205 -1252.23593809042 -0.000000028958 -1252.23593809071 -0.000000000285 -1252.23593809105 -0.000000000341 -1252.23593809108 -0.000000000036 -1252.23593809114 -0.000000000062 -1252.23593809 21 1.246588339443e+03 -7.222023574468e+03 2.574323626716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264466 IEndB= 264466 NGot= 402653184 MDV= 402486299 LenX= 402486299 LenY= 402405202 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652516 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= 710000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 8.58D+02 1.23D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 9.31D+02 9.30D+00. 114 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 2.59D+00 1.07D-01. 114 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 2.41D-03 3.35D-03. 103 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 6.99D-07 6.34D-05. 26 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 6.28D-11 6.71D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.75D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 588 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.827 -15.641 293.729 -11.605 -4.632 160.961 502.697 -9.679 677.644 -38.233 13.285 350.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6607.700S Sat Aug 5 00:08:52 2017 -18.83744 -18.83045 -18.81935 -18.81851 -18.80381 -18.80377 -14.22932 -14.21446 -10.01309 -10.00263 -10.00084 -9.99990 -9.99650 -9.98385 -9.95487 -9.95289 -9.95169 -9.95139 -9.94292 -9.94287 -9.94042 -9.93999 -9.93955 -9.93917 -9.93277 -9.93178 -1.12765 -1.11313 -1.01921 -1.01253 -0.97209 -0.95779 -0.83651 -0.82599 -0.80908 -0.76174 -0.74847 -0.73285 -0.72213 -0.70956 -0.69267 -0.66474 -0.65283 -0.62096 -0.60589 -0.57827 -0.57535 -0.55673 -0.54539 -0.52568 -0.51267 -0.49924 -0.48612 -0.48071 -0.47600 -0.47282 -0.47185 -0.46700 -0.46675 -0.46366 -0.45063 -0.44570 -0.43375 -0.43030 -0.42053 -0.41403 -0.39744 -0.38878 -0.38312 -0.37936 -0.37051 -0.36731 -0.36455 -0.35702 -0.35260 -0.34406 -0.33459 -0.32493 -0.31189 -0.28773 -0.27721 -0.27555 -0.27244 -0.26732 -0.26414 -0.25995 -0.25711 -0.25616 -0.24144 -0.23174 -0.22116 -0.15650 -0.14199 -0.08284 -0.07132 -0.06559 -0.06448 -0.05413 -0.04717 0.01982 0.03616 0.04205 0.05732 0.06452 0.07036 0.07503 0.08291 0.09090 0.10157 0.10386 0.11273 0.11717 0.12156 0.12264 0.12725 0.13488 0.14151 0.14318 0.15363 0.15880 0.16307 0.17233 0.17673 0.18242 0.19217 0.19711 0.20080 0.20747 0.21793 0.22495 0.23254 0.24036 0.24314 0.24530 0.25249 0.25371 0.26282 0.27185 0.27865 0.28753 0.29137 0.29322 0.29928 0.30561 0.30869 0.31132 0.31680 0.32010 0.32636 0.32854 0.33026 0.33539 0.33825 0.34229 0.34975 0.35290 0.35448 0.36059 0.36490 0.36860 0.37497 0.37606 0.37982 0.38249 0.38605 0.39453 0.39655 0.40103 0.41159 0.41808 0.42430 0.42674 0.44534 0.45136 0.47068 0.47635 0.48066 0.49269 0.49670 0.50240 0.51217 0.52080 0.52933 0.53100 0.53540 0.56069 0.56208 0.57016 0.57608 0.58482 0.58794 0.58883 0.59457 0.60699 0.61147 0.61469 0.62076 0.63051 0.63994 0.66323 0.66354 0.66701 0.67527 0.68172 0.68830 0.69215 0.70413 0.72513 0.74093 0.76477 0.77209 0.79611 0.80629 0.82241 0.83006 0.83111 0.86077 0.87330 0.88417 0.89716 0.90701 0.91127 0.92348 0.92927 0.93855 0.95016 0.95650 0.97082 0.97269 0.99746 1.01514 1.02704 1.03844 1.04388 1.06521 1.08595 1.11451 1.12980 1.15816 1.16763 1.18704 1.23389 1.24861 1.26473 1.28941 1.32945 1.34610 1.37106 1.37603 1.43666 1.44323 1.45909 1.54029 1.55099 1.72495 1.73613 1.76145 1.81985 22.21668 22.24716 22.28115 22.49390 22.49953 22.50935 22.51752 22.52779 22.54034 22.60061 22.61302 22.62320 22.64015 22.65267 22.66835 22.73103 22.74037 22.74543 31.32845 31.33901 41.43389 41.44480 41.52489 41.53984 41.54867 41.56764 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 O O O O O O N N 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 -0.299514 -0.300055 -0.202421 -0.192695 -0.201868 -0.225294 0.020083 0.023135 0.360056 0.366274 -0.503159 0.381549 0.371006 -0.401990 -0.405957 -0.159513 -0.517426 -0.447461 0.412350 0.398765 -0.359432 -0.381040 -0.389186 -0.381828 -0.162394 -0.154667 0.313217 0.267483 0.265354 0.239508 0.313049 0.306858 0.275602 0.271413 0.290815 0.290335 0.272246 0.246802 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 26 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.299514 -0.300055 -0.202421 -0.192695 -0.201868 -0.225294 0.020083 0.023135 0.360056 0.366274 -0.189942 0.381549 0.371006 -0.134507 -0.140603 0.079995 -0.204377 -0.140603 0.412350 0.398765 -0.083831 -0.109627 -0.098371 -0.091493 0.109852 0.092134 0.00000 -2.77582682e+00 1.12542245e+00 1.33703477e-01 2.73827117e+02 -1.56405085e+01 2.93729116e+02 -1.16054079e+01 -4.63164278e+00 1.60961410e+02 -5.8566 -1.8296 0.0005 0.0006 0.0009 6.4248 16.9175 22.4835 36.8475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9016 22.4139 36.8382 43.6357 45.5781 55.8839 69.2238 79.8385 150.0997 165.8501 170.0230 179.0268 203.4287 232.7347 233.9544 255.7556 286.1886 312.0237 320.4049 368.7329 389.6726 399.3307 428.2430 432.6139 445.4006 498.1749 503.2815 514.3358 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