Gaussian 09 GINC-KIMIK2025 CBGUSER 000223604 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,8,6,7,12,9,10,11,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:40OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s1;s2;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26978.inp" -scrdir="/scratch/" chk=000223604.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 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 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 10 33 11 34 10 11 6 7 10 11 8 23 24 9 25 26 12 27 28 13 14 15 16 17 29 18 30 19 31 20 32 21 35 21 36 22 37 22 38 39 40 1.3809 0.9965 1.3776 0.9986 1.2023 1.2055 1.5505 1.5488 1.5305 1.531 1.5347 1.1095 1.1125 1.5062 1.1127 1.1141 1.5049 1.1133 1.1109 1.4018 1.4037 1.4029 1.4036 1.3974 1.0911 1.397 1.0891 1.3976 1.0884 1.3971 1.0881 1.3984 1.0889 1.3988 1.0888 1.3983 1.0889 1.3987 1.0888 1.0883 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 11 6 6 6 7 7 10 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 12 12 27 7 7 13 1 1 3 2 2 4 8 8 15 9 9 17 9 9 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 33 34 7 10 11 10 11 11 8 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 13 14 14 3 5 5 4 5 5 15 16 16 17 29 29 18 30 30 19 31 31 20 32 32 21 35 35 21 36 36 22 37 37 22 38 38 18 39 39 20 40 40 111.9099 111.8157 109.5574 110.3472 106.623 108.1252 112.4126 109.7808 113.6878 109.2969 108.6198 110.0999 108.8984 105.9361 113.9443 108.6712 108.8863 109.6698 109.9045 105.4066 110.2061 111.016 110.141 110.566 110.1607 104.6267 120.4459 119.8678 119.6762 119.7232 109.4018 130.8627 119.205 111.2237 129.3725 120.2378 120.141 119.6206 120.0739 119.7692 120.1562 120.0393 120.0423 119.918 120.0586 120.0964 119.8444 120.0712 120.0171 119.9116 120.1831 119.8433 119.9735 120.1833 119.8765 119.9401 120.2384 119.809 119.9526 120.2237 119.8461 119.9301 119.8441 120.0918 120.0639 119.7875 120.1124 120.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 33 33 34 34 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 23 23 23 24 24 24 5 5 25 25 26 26 6 6 27 27 28 28 7 7 14 14 7 7 13 13 8 8 16 16 8 8 15 15 9 9 29 29 9 9 30 30 12 12 31 31 12 12 32 32 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 5 4 5 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 1 3 1 3 1 3 2 4 2 4 2 4 12 27 28 12 27 28 12 27 28 13 14 13 14 13 14 15 16 15 16 15 16 17 29 17 29 18 30 18 30 19 31 19 31 20 32 20 32 21 35 21 35 21 36 21 36 22 37 22 37 22 38 22 38 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 40 -0.5841 178.2766 1.7877 177.1373 173.6129 -62.9362 52.211 54.6754 178.1263 -66.7265 -64.4948 58.9562 174.1033 -166.3812 -43.7784 70.5514 -46.0798 76.5231 -169.1472 75.2654 -162.1318 -47.802 48.1891 -133.1192 -71.6168 107.0749 165.4226 -15.8857 -100.1044 74.643 19.9636 -165.289 140.3576 -44.895 172.206 49.3592 -66.0474 49.1939 -73.653 170.9405 -66.5475 170.6056 55.1991 -86.9311 94.2291 151.0146 -27.8252 35.5798 -143.26 -97.616 82.1291 25.4943 -154.7607 140.6492 -39.6058 -178.9891 1.3292 -0.1471 -179.8288 178.9415 -1.2937 0.0927 179.8575 179.8395 -0.459 0.0931 179.7947 -179.8107 0.3477 -0.064 -179.9057 0.1322 -179.7468 179.8126 -0.0664 -0.0232 179.8588 -179.7883 0.0938 -0.0918 179.8157 -179.7941 0.1135 0.0334 -179.877 179.8752 -0.0351 -0.0621 -179.8992 179.8168 -0.0203 0.0076 179.8447 -179.8744 -0.0373 0.0606 179.9386 -179.8468 0.0311 -0.0314 -179.9093 179.8789 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12208 LenP2D= 38921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.35D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00155 0.00290 0.00327 0.00464 0.00579 0.00793 0.01504 0.01528 0.01941 0.01994 0.02055 0.02066 0.02080 0.02083 0.02089 0.02094 0.02105 0.02106 0.02109 0.02111 0.02113 0.02115 0.02116 0.02117 0.02121 0.02122 0.03411 0.04100 0.04211 0.04292 0.04751 0.04904 0.05371 0.05462 0.05801 0.05948 0.07657 0.08734 0.08966 0.09678 0.12503 0.12651 0.13174 0.15176 0.15933 0.15980 0.15995 0.15996 0.16000 0.16000 0.16000 0.16000 0.16004 0.16015 0.16164 0.16629 0.17934 0.21719 0.21874 0.21987 0.22002 0.22022 0.22111 0.23169 0.23348 0.23618 0.23921 0.24721 0.24856 0.25975 0.26966 0.27878 0.28408 0.28826 0.29524 0.30268 0.31848 0.32212 0.32276 0.32328 0.32440 0.32652 0.32733 0.34235 0.34805 0.34938 0.34942 0.34948 0.34969 0.34990 0.35011 0.35034 0.35086 0.35748 0.37810 0.41609 0.41639 0.41643 0.42446 0.45198 0.45379 0.45532 0.45760 0.45852 0.46020 0.46235 0.47417 0.47879 0.48359 0.49229 0.50054 0.88954 1.02588 RFO step: Lambda=-1.48978738D-08. 1 2 3 0.00185529 0.00000134 0.00000000 0.00000079 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.66643 1.88134 2.65943 1.88190 2.34864 2.35443 2.97479 2.99064 2.90051 2.90037 2.93297 2.09215 2.08717 2.87891 2.08872 2.08529 2.87827 2.08769 2.09075 2.68130 2.68203 2.67987 2.68285 2.66945 2.06971 2.66865 2.07422 2.67190 2.07359 2.66927 2.07420 2.67201 2.07110 2.67134 2.07096 2.67166 2.07123 2.67363 2.07131 2.07074 2.07082 1.88895 1.88892 1.87774 1.95441 1.85899 1.88193 1.98153 1.91042 2.01942 1.88076 1.87123 1.91530 1.89745 1.87429 2.03286 1.84696 1.85601 1.91157 1.92696 1.88265 1.93366 1.92458 1.89670 1.92249 1.91868 1.86637 2.11719 2.09765 2.06810 2.11987 1.92720 2.23331 2.11407 1.94739 2.21604 2.11143 2.10384 2.06749 2.10699 2.07856 2.09763 2.11083 2.08268 2.08963 2.10987 2.08254 2.09075 2.10977 2.08205 2.09132 2.09882 2.09097 2.09339 2.09532 2.09310 2.09476 2.09640 2.09279 2.09399 2.09654 2.09313 2.09350 2.08625 2.09874 2.09818 2.08630 2.09851 2.09836 0.00022 3.06739 0.00995 3.04472 3.06837 -1.06435 0.94845 1.00346 -3.12926 -1.11646 -1.08442 1.06604 3.07884 -3.01549 -0.88702 1.11219 -0.90444 1.22404 -3.05994 1.21524 -2.93947 -0.94026 0.73132 -2.49080 -1.33110 1.72996 2.78877 -0.43335 -1.51604 1.51107 0.54727 -2.70880 2.65095 -0.60513 -3.12801 1.02220 -1.01827 1.02299 -1.10999 3.13273 -1.02220 3.12800 1.08754 -1.55761 1.60821 2.63141 -0.48595 0.56080 -2.55657 -1.74700 1.36280 0.38720 -2.78619 2.43951 -0.73388 -3.12873 0.00938 -0.01097 3.12715 3.12940 -0.00104 0.01136 -3.11909 3.10886 -0.04066 -0.00158 3.13208 -3.11024 0.04079 0.00034 -3.13181 0.00313 3.13980 -3.13495 0.00173 -0.00387 -3.14127 3.12653 -0.01087 0.00037 3.13681 -3.13325 0.00318 0.00211 -3.13510 3.13421 -0.00300 0.00457 3.14040 -3.13210 0.00373 -0.00420 -3.14003 3.13319 -0.00264 0.00209 3.13782 -3.13434 0.00139 -0.00332 -3.13905 3.13389 -0.00184 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00014 -0.00028 -0.00038 -0.00038 0.00025 0.00020 0.00028 0.00040 0.00035 0.00043 0.00027 0.00022 0.00030 0.00015 0.00006 0.00013 0.00014 0.00006 0.00013 0.00023 0.00014 0.00022 -0.00053 -0.00068 -0.00042 -0.00057 -0.00049 -0.00064 0.00091 0.00092 0.00084 0.00084 0.00079 0.00080 0.00007 0.00005 0.00010 0.00019 0.00018 0.00022 -0.00001 -0.00002 0.00002 0.00236 0.00217 0.00248 0.00228 0.00230 0.00211 -0.00265 -0.00247 -0.00253 -0.00235 -0.00271 -0.00254 -0.00025 -0.00038 -0.00007 -0.00019 0.00019 0.00014 0.00000 -0.00005 0.00018 0.00024 0.00001 0.00007 -0.00018 -0.00015 -0.00001 0.00002 0.00007 0.00008 0.00019 0.00020 0.00006 0.00008 0.00011 0.00013 0.00000 0.00001 -0.00006 -0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00006 -0.00004 -0.00008 -0.00006 -0.00001 -0.00003 -0.00002 -0.00005 0.00002 0.00004 0.00001 0.00003 2.66650 1.88133 2.65940 1.88187 2.34864 2.35446 2.97482 2.99076 2.90051 2.90035 2.93287 2.09213 2.08715 2.87887 2.08869 2.08529 2.87834 2.08770 2.09080 2.68130 2.68204 2.67987 2.68288 2.66944 2.06973 2.66868 2.07423 2.67193 2.07360 2.66927 2.07421 2.67205 2.07111 2.67136 2.07097 2.67167 2.07124 2.67366 2.07132 2.07075 2.07084 1.88896 1.88907 1.87768 1.95450 1.85892 1.88180 1.98161 1.91053 2.01934 1.88068 1.87119 1.91535 1.89749 1.87441 2.03271 1.84694 1.85599 1.91159 1.92706 1.88273 1.93378 1.92467 1.89672 1.92239 1.91864 1.86628 2.11728 2.09754 2.06812 2.11991 1.92721 2.23325 2.11414 1.94730 2.21605 2.11144 2.10384 2.06749 2.10697 2.07861 2.09760 2.11083 2.08263 2.08967 2.10988 2.08255 2.09074 2.10977 2.08209 2.09129 2.09884 2.09097 2.09337 2.09530 2.09311 2.09477 2.09639 2.09278 2.09400 2.09655 2.09312 2.09350 2.08625 2.09872 2.09819 2.08630 2.09852 2.09836 0.00008 3.06710 0.00957 3.04434 3.06862 -1.06416 0.94873 1.00386 -3.12892 -1.11604 -1.08415 1.06625 3.07914 -3.01535 -0.88696 1.11233 -0.90429 1.22410 -3.05981 1.21547 -2.93933 -0.94004 0.73080 -2.49148 -1.33152 1.72939 2.78828 -0.43400 -1.51513 1.51199 0.54811 -2.70796 2.65173 -0.60433 -3.12794 1.02225 -1.01817 1.02318 -1.10982 3.13295 -1.02221 3.12798 1.08756 -1.55525 1.61038 2.63389 -0.48367 0.56310 -2.55446 -1.74965 1.36032 0.38468 -2.78854 2.43680 -0.73642 -3.12899 0.00900 -0.01103 3.12696 3.12959 -0.00090 0.01136 -3.11914 3.10905 -0.04042 -0.00157 3.13215 -3.11042 0.04065 0.00033 -3.13178 0.00319 3.13988 -3.13476 0.00193 -0.00381 -3.14119 3.12664 -0.01074 0.00037 3.13681 -3.13331 0.00313 0.00211 -3.13510 3.13417 -0.00303 0.00457 3.14038 -3.13211 0.00370 -0.00426 -3.14007 3.13311 -0.00270 0.00208 3.13779 -3.13436 0.00134 -0.00330 -3.13901 3.13390 -0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.008212 0.001855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.852715e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 10 33 11 34 10 11 6 7 10 11 8 23 24 9 25 26 12 27 28 13 14 15 16 17 29 18 30 19 31 20 32 21 35 21 36 22 37 22 38 39 40 1.411 0.9956 1.4073 0.9959 1.2428 1.2459 1.5742 1.5826 1.5349 1.5348 1.5521 1.1071 1.1045 1.5235 1.1053 1.1035 1.5231 1.1048 1.1064 1.4189 1.4193 1.4181 1.4197 1.4126 1.0952 1.4122 1.0976 1.4139 1.0973 1.4125 1.0976 1.414 1.096 1.4136 1.0959 1.4138 1.096 1.4148 1.0961 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 11 6 6 6 7 7 10 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 12 12 27 7 7 13 1 1 3 2 2 4 8 8 15 9 9 17 9 9 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 33 34 7 10 11 10 11 11 8 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 13 14 14 3 5 5 4 5 5 15 16 16 17 29 29 18 30 30 19 31 31 20 32 32 21 35 35 21 36 36 22 37 37 22 38 38 18 39 39 20 40 40 108.2289 108.2269 107.5868 111.9796 106.5124 107.8267 113.5335 109.4591 115.7041 107.7594 107.2137 109.7385 108.7157 107.3888 116.4744 105.8232 106.3413 109.5248 110.4067 107.8679 110.7908 110.2704 108.6731 110.1507 109.932 106.9351 121.3062 120.1864 118.4933 121.4595 110.4204 127.9591 121.1274 111.577 126.9696 120.976 120.5413 118.4584 120.7218 119.0926 120.1853 120.9416 119.3285 119.7269 120.8864 119.321 119.791 120.8812 119.2927 119.8239 120.2535 119.8037 119.9422 120.053 119.9256 120.0209 120.1148 119.9078 119.9767 120.1229 119.9276 119.949 119.5332 120.249 120.217 119.5361 120.2357 120.2274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 33 33 34 34 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 23 23 23 24 24 24 5 5 25 25 26 26 6 6 27 27 28 28 7 7 14 14 7 7 13 13 8 8 16 16 8 8 15 15 9 9 29 29 9 9 30 30 12 12 31 31 12 12 32 32 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 3 5 4 5 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 1 3 1 3 1 3 2 4 2 4 2 4 12 27 28 12 27 28 12 27 28 13 14 13 14 13 14 15 16 15 16 15 16 17 29 17 29 18 30 18 30 19 31 19 31 20 32 20 32 21 35 21 35 21 36 21 36 22 37 22 37 22 38 22 38 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 0.0129 175.7485 0.5701 174.4498 175.8046 -60.983 54.342 57.494 -179.2936 -63.9686 -62.1328 61.0796 176.4046 -172.775 -50.8224 63.724 -51.8205 70.1322 -175.3214 69.6281 -168.4193 -53.8729 41.9018 -142.7126 -76.2663 99.1194 159.7849 -24.8294 -86.8626 86.5781 31.3564 -155.2029 151.888 -34.6713 -179.2215 58.5675 -58.3425 58.613 -63.598 179.4921 -58.5676 179.2214 62.3115 -89.2442 92.1437 150.7689 -27.8432 32.1315 -146.4806 -100.0958 78.0824 22.185 -159.6368 139.7736 -42.0482 -179.2633 0.5374 -0.6283 179.1723 179.3014 -0.0599 0.6506 -178.7106 178.1248 -2.3298 -0.0905 179.4549 -178.2039 2.3372 0.0195 -179.4394 0.1791 179.8974 -179.6193 0.099 -0.2218 -179.9814 179.1369 -0.6227 0.0212 179.7257 -179.5221 0.1824 0.121 -179.628 179.5771 -0.1719 0.2618 179.9316 -179.4561 0.2137 -0.2407 -179.9105 179.5187 -0.1512 0.1199 179.7839 -179.5844 0.0796 -0.1902 -179.8542 179.5588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,8,6,7,12,9,10,11,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:40OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s1;s2;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729291 0.000000 2.235847 4.036988 0.000000 4.241515 2.229749 3.035543 0.000000 2.377749 2.401840 2.489188 2.477671 0.000000 2.770911 3.262357 3.592454 3.137862 1.550510 0.000000 2.959746 2.666146 3.407887 3.718878 1.548787 2.531911 0.000000 3.240173 4.101711 3.766087 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2.178863 12.003158 7.013024 7.380852 5.539971 4.812932 8.010322 8.307796 2.508037 5.011302 9.714461 9.966671 7.230976 5.145029 0.000000 5.183363 6.699324 4.805942 6.977914 5.570696 6.860210 4.727586 7.961214 3.453271 4.996972 6.316587 9.195184 3.918397 2.177023 10.317152 9.420702 3.437773 1.095906 11.489331 10.689066 2.179331 11.662080 7.398984 6.685991 4.752951 5.528822 8.335073 7.684761 5.013597 2.503208 10.384104 8.735689 5.062833 7.413707 4.345267 0.000000 7.807343 7.200996 8.739972 7.139569 6.963342 5.522345 7.860663 4.737307 9.332818 7.824451 7.015122 3.453076 9.971049 10.260023 2.178499 3.916706 11.365601 11.620464 1.096049 3.438567 12.128978 2.179126 5.128272 5.809717 7.846764 7.547968 4.768933 5.507021 9.480513 10.018444 2.505588 5.014286 8.575933 7.379388 11.945584 12.372629 0.000000 6.211888 8.286846 8.055170 7.977681 6.751598 5.294493 7.443852 4.732360 8.850752 7.009016 7.641483 3.453597 9.984564 9.221103 3.916738 2.177491 11.273367 10.602184 3.438250 1.096090 11.557265 2.179800 5.526418 4.776631 6.880046 7.595932 5.575082 4.843049 9.950676 8.545122 5.013993 2.505248 6.725462 8.896111 12.152578 11.024458 4.346037 0.000000 6.795846 6.561190 5.747890 7.145046 6.345840 7.817179 5.468973 8.949392 3.945663 6.127650 6.552917 10.291619 3.444578 3.441933 11.201624 10.809973 2.181999 2.181338 12.462365 12.110072 1.095789 12.884478 8.128374 7.942184 5.920015 5.946012 9.052440 8.860282 4.350218 4.346333 11.030824 10.310673 6.844446 7.031937 2.513017 2.513401 13.210119 12.614896 0.000000 7.885727 8.618362 9.367061 8.492491 7.730589 6.167690 8.489974 5.469771 9.993838 8.338770 8.237692 3.947066 10.903667 10.658834 3.444379 3.443903 12.282587 12.065519 2.181725 2.182576 12.819792 1.095832 6.016851 6.004564 8.148947 8.354847 5.950733 5.948941 10.620310 10.172968 4.348703 4.348942 8.545308 9.026468 13.021743 12.654219 2.513239 2.513705 13.909014 0.000000 0.6629599 0.1316410 0.1243206 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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14196 NPrTT= 72906 LenC2= 12131 LenP2D= 38481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.03D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.879331186381 -995.861640275618 0.017690910763 -996.165874253810 -0.304233978192 -996.045428438221 0.120445815589 -996.303489806634 -0.258061368413 -996.335632073198 -0.032142266563 -996.335945421528 -0.000313348331 -996.336098806510 -0.000153384982 -996.336113543354 -0.000014736844 -996.336055254152 0.000058289202 -996.336051288912 0.000003965240 -996.336056399965 -0.000005111053 -996.336056356888 0.000000043077 -996.336056465989 -0.000000109101 -996.336056473452 -0.000000007463 -996.336056473655 -0.000000000203 -996.336056473745 -0.000000000090 -996.336056473762 -0.000000000017 -996.336056474 18 9.925214526853e+02 -5.826438483208e+03 2.087045130838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.27293346e-02 -1.47631673e-01 -9.68810700e-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 39 40 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 1 1 1 1 -0.010481695 -0.023691419 -0.016580908 0.009981155 0.019180042 -0.022191612 0.033443902 0.017956126 0.058229578 -0.024201164 0.008710108 0.064305480 0.000349261 0.001961751 0.001767528 -0.004380889 -0.003934532 -0.007039920 -0.002990713 0.000232319 -0.019698674 0.000253212 0.002569650 0.013174861 -0.007850594 0.000637268 -0.006022571 -0.025467622 -0.005421202 -0.037835376 0.017585338 -0.013122539 -0.041015773 0.007991920 -0.000794380 0.008287451 0.001427240 0.008709811 0.000059817 -0.000937407 -0.004405182 0.000088025 0.000547884 0.003924607 0.000262601 0.001181502 -0.003259391 -0.001035571 0.005348091 0.007856795 0.001787945 0.004659708 -0.009393885 0.001259630 -0.005667138 0.009669090 -0.001146965 -0.004036036 -0.009623496 -0.003854961 0.010111387 -0.001429484 0.002518626 -0.009479598 -0.000109544 -0.003599674 0.001325335 0.000879109 0.001976377 0.001972940 0.003550089 0.002979086 0.000102497 0.001188549 0.006150686 -0.000885793 -0.004288870 0.006163680 -0.001343885 -0.002458038 -0.005556957 0.000622504 0.000129802 -0.004110939 -0.000668227 0.000227732 -0.001441696 -0.003256730 -0.003368686 -0.001978202 0.002970960 0.004181315 0.002486693 0.003586041 -0.004734509 0.001084230 0.001277151 0.005580900 0.000352309 -0.002938291 -0.005644723 0.001954219 0.003002091 0.003852198 0.000485746 0.002337368 -0.004442196 0.000235294 -0.002967445 0.004058739 -0.000200822 -0.002396311 -0.004256118 -0.001518405 0.005133774 -0.000578268 0.000996775 -0.005261721 -0.000099539 -0.001777613 0.064305480 0.012255015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.351922489763 -996.351954168317 -0.000031678554 -996.351954114872 0.000000053445 -996.351954250074 -0.000000135201 -996.351954294063 -0.000000043989 -996.351954299816 -0.000000005753 -996.351954299842 -0.000000000026 -996.351954299889 -0.000000000047 -996.351954299907 -0.000000000018 -996.351954300 9 9.914201067793e+02 -5.765798945061e+03 2.057361680871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 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 -18.821990 -18.819337 -18.776823 -18.774986 -10.048494 -10.045898 -9.963060 -9.919059 -9.918244 -9.916960 -9.915666 -9.906653 -9.906592 -9.906147 -9.905643 -9.905487 -9.905344 -9.905128 -9.904478 -9.903929 -9.902978 -9.902392 -1.030201 -1.023894 -0.949240 -0.943891 -0.787539 -0.778186 -0.765727 -0.713183 -0.688700 -0.673394 -0.673364 -0.647270 -0.614582 -0.612770 -0.578646 -0.545811 -0.545686 -0.537523 -0.529744 -0.519224 -0.465131 -0.462992 -0.456373 -0.431524 -0.430413 -0.426379 -0.417863 -0.410760 -0.406140 -0.404693 -0.401668 -0.390800 -0.374296 -0.372181 -0.371784 -0.369453 -0.364198 -0.354462 -0.349441 -0.344565 -0.339923 -0.328929 -0.318530 -0.314530 -0.311177 -0.302223 -0.297891 -0.295449 -0.290269 -0.283632 -0.282006 -0.245222 -0.234838 -0.225732 -0.224729 -0.221007 -0.217215 -0.065942 -0.062906 -0.040358 -0.038194 -0.036233 -0.034105 0.017093 0.037035 0.081782 0.089517 0.091830 0.093927 0.100665 0.105910 0.112222 0.121032 0.125509 0.128779 0.130691 0.135133 0.137693 0.139828 0.144314 0.146344 0.157347 0.159246 0.167557 0.168561 0.174218 0.181140 0.186826 0.193241 0.198650 0.210990 0.216596 0.225457 0.231529 0.236584 0.243689 0.255242 0.264826 0.269299 0.272583 0.277830 0.283251 0.285357 0.289046 0.307798 0.314319 0.314764 0.320343 0.324175 0.332117 0.336786 0.337771 0.347389 0.351060 0.355127 0.363696 0.369935 0.371039 0.373952 0.380506 0.384736 0.391455 0.395922 0.399511 0.402891 0.410287 0.414519 0.422014 0.424204 0.437021 0.440435 0.446408 0.454823 0.467819 0.471830 0.478691 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13236 0.85936 0.95084 0.90203 1.23922 0.99482 1.20918 0.48115 0.22299 0.44649 1.13236 0.85936 0.95151 0.90086 1.25898 0.99610 1.18935 0.50996 0.21995 0.41794 1.13255 0.85908 0.97990 0.85992 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0.19017 0.23499 1.17439 0.81404 0.75121 0.55235 0.89983 0.92243 0.79033 0.12096 0.15914 0.21536 1.17442 0.81413 0.75512 0.52384 0.91917 0.92925 0.75521 0.04319 0.07070 0.24368 1.17441 0.81414 0.75532 0.52274 0.91447 0.93373 0.75637 0.01238 0.10544 0.24223 1.17442 0.81415 0.75579 0.51949 0.89621 0.92542 0.78039 0.07965 0.08150 0.19869 1.17442 0.81414 0.75526 0.52424 0.89156 0.92864 0.78243 0.03542 0.10927 0.21809 1.17442 0.81417 0.75554 0.53600 0.93410 0.91027 0.75738 0.14240 -0.02915 0.24222 1.17442 0.81418 0.75469 0.53471 0.90891 0.90505 0.78881 0.15483 -0.01992 0.22732 0.51169 0.24827 0.51116 0.23704 0.51141 0.26167 0.50908 0.23985 0.51292 0.24303 0.51208 0.25576 0.51497 0.23311 0.51669 0.25256 0.51631 0.25011 0.51587 0.24705 0.47168 0.14538 0.47125 0.14593 0.51630 0.26061 0.51634 0.26016 0.51621 0.25987 0.51629 0.26007 0.51596 0.25583 0.51595 0.25630 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 H H H H -0.438440 -0.436371 -0.182620 -0.201471 0.166022 -0.424111 -0.594408 -0.612452 0.473511 0.114937 0.132947 0.513034 -0.393574 -0.404246 -0.428462 -0.400040 -0.228711 -0.231223 -0.225730 -0.233484 -0.237336 -0.243012 0.240038 0.251807 0.226920 0.251066 0.244048 0.232153 0.251922 0.230751 0.233586 0.237078 0.382941 0.382817 0.223098 0.223494 0.223916 0.223643 0.228213 0.227748 0.00000 -2.09210842e-01 -1.06566212e-01 -1.03933686e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5318 -0.2709 -2.6417 2.7083 -120.9141 -106.1885 -144.2379 -0.2342 0.4278 -2.6182 2.8660 17.5916 -20.4577 -0.2342 0.4278 -2.6182 27.3487 2.2008 -12.2755 15.3790 5.5467 -26.2121 -18.3883 -15.3396 13.4537 -4.8760 -8827.0581 -1020.4302 -889.5223 -19.0983 296.0479 30.6317 -52.0242 -7.3774 -66.8613 -1643.2139 -1928.8844 -364.4249 22.3972 21.7473 23.2280 0 -996.3519543 5.168E-9 8.048E-6 2.1308345,13.0789543,-15.2097888,-0.1740897,0.3180237,-1.9465448 C01 [X(C18H18O4)] -0.2092108 -0.1065662 -1.0393369 @ -0.000015465 -0.000020492 -0.000008537 0.000009170 0.000007623 0.000001114 0.000011370 0.000002664 0.000011051 0.000004385 -0.000003213 0.000019107 -0.000018840 0.000010497 0.000008206 -0.000011194 0.000001608 -0.000008139 0.000021893 -0.000015110 -0.000031014 0.000028245 0.000006434 -0.000016547 -0.000012879 0.000011448 0.000001959 0.000005055 -0.000000671 -0.000008568 -0.000013161 -0.000004596 0.000010269 -0.000007010 -0.000006490 0.000004605 -0.000004512 -0.000005672 0.000018785 0.000000238 -0.000001148 -0.000010853 -0.000001793 -0.000003447 0.000001655 0.000000093 0.000005617 -0.000005440 -0.000006540 0.000006566 0.000001478 0.000002991 -0.000002485 0.000001974 -0.000000088 0.000004825 0.000000992 0.000000209 -0.000002038 -0.000004824 0.000001806 -0.000002688 0.000002160 0.000002061 0.000000469 -0.000004240 0.000006537 0.000002882 0.000007700 0.000003813 -0.000001603 0.000002746 0.000003366 0.000000442 0.000016065 -0.000000085 0.000003175 0.000003244 -0.000004381 0.000001497 0.000002859 -0.000001109 -0.000010375 -0.000000279 -0.000001566 0.000012170 -0.000000094 -0.000005450 -0.000000231 -0.000003685 0.000001263 0.000002997 0.000003634 0.000001666 -0.000005282 -0.000004473 0.000002567 -0.000002160 -0.000006885 -0.000003435 0.000001001 -0.000001795 0.000000844 0.000003977 0.000007365 0.000001060 -0.000002278 -0.000005169 -0.000001355 0.000003148 0.000001853 0.000000154 -0.000001972 -0.000007154 0.000003635 0.000002153 0.000001676 -0.000003556 0.000000759 -0.000002802 280.19019999999983 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,8,6,7,12,9,10,11,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:40OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s1;s2;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000223604 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,8,6,7,12,9,10,11,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:40OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s1;s2;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12370.inp" -scrdir="/scratch/" chk=000223604-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 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 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000045 0.086720 0.027395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.250771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1720.6653059635 256 600 256 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,8,6,7,12,9,10,11,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:40OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s1;s2;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835219 0.000000 2.316486 4.129880 0.000000 4.186363 2.312055 2.924892 0.000000 2.420352 2.434095 2.499459 2.491574 0.000000 2.802054 3.165946 3.702841 3.248164 1.574191 0.000000 3.062844 2.789286 3.383468 3.771130 1.582578 2.547177 0.000000 3.297948 3.984508 4.025514 3.245647 2.646955 1.552064 3.983517 0.000000 3.691479 3.391609 3.375037 4.282871 2.641040 3.957901 1.523454 5.261979 0.000000 1.411015 3.704125 1.242848 2.920625 1.534883 2.577322 2.519462 3.131290 2.998850 0.000000 3.725352 1.407309 2.894867 1.245908 1.534812 2.491413 2.607662 3.065768 3.281286 2.506208 0.000000 4.383360 5.123117 5.488788 4.654306 3.972634 2.531205 5.069356 1.523115 6.479880 4.525136 4.441616 0.000000 4.954419 3.245588 4.126911 4.447212 3.497099 4.864396 2.565254 6.102229 1.418882 4.015319 3.543318 7.361328 0.000000 3.610012 4.732925 3.477071 5.226525 3.507240 4.765567 2.551391 5.981047 1.419269 3.274613 4.377371 7.186968 2.439040 0.000000 5.703809 5.432577 6.564310 5.151082 4.881798 3.473354 5.930220 2.560145 7.364974 5.659988 5.015184 1.418127 8.072360 8.238412 0.000000 4.471085 6.240980 6.053832 5.801033 4.712303 3.268389 5.620233 2.555993 7.023160 5.025603 5.505277 1.419705 8.081721 7.517799 2.438324 0.000000 5.887940 4.504499 4.820920 5.472113 4.755466 6.196585 3.863614 7.379695 2.461016 4.980855 4.747054 8.691356 1.412612 2.817839 9.440740 9.378551 0.000000 4.810781 5.673230 4.277902 6.123902 4.763863 6.119811 3.855789 7.280044 2.463665 4.405570 5.399974 8.544225 2.822512 1.412188 9.583550 8.896680 2.442978 0.000000 6.812957 6.721362 7.887537 6.563322 6.169327 4.676558 7.089028 3.862314 8.570424 6.934841 6.392237 2.463498 9.316942 9.409932 1.413910 2.820675 10.703991 10.785308 0.000000 5.816647 7.390998 7.465840 7.084902 6.035033 4.525480 6.830828 3.858502 8.277342 6.425270 6.783567 2.463593 9.324559 8.783883 2.820669 1.412514 10.648477 10.177792 2.443901 0.000000 5.832454 5.582873 4.889165 6.232832 5.282134 6.735374 4.373195 7.900393 2.849875 5.147319 5.557425 9.221755 2.451011 2.447870 10.127789 9.745612 1.413968 1.413614 11.377836 11.037600 0.000000 6.864887 7.602984 8.283780 7.415388 6.664771 5.111386 7.487514 4.373958 8.981297 7.265462 7.167005 2.851237 9.888538 9.657538 2.450268 2.450064 11.260760 11.058276 1.413782 1.414826 11.797638 0.000000 3.841087 2.867135 4.578813 3.580932 2.183339 1.107115 2.748972 2.189806 4.220838 3.510075 2.700011 2.766231 4.927828 5.235255 3.296010 3.638894 6.326668 6.569940 4.422531 4.684017 7.038972 5.014064 0.000000 2.498711 4.077047 4.051724 4.238553 2.174174 1.104483 2.682170 2.174599 4.093964 2.819410 3.440941 2.748928 5.213375 4.657724 3.874744 2.979393 6.498521 6.061776 4.868404 4.188955 6.862300 5.000949 1.782262 0.000000 2.777910 3.793619 3.811086 4.608231 2.163369 2.633293 1.105301 4.095592 2.160592 2.783950 3.503823 4.979132 3.417109 2.669074 5.965578 5.253323 4.585322 4.059055 6.997988 6.399976 4.846215 7.191055 2.941188 2.294496 0.000000 4.034775 2.404497 4.304652 4.006554 2.169087 2.752626 1.103486 4.230470 2.170470 3.453124 2.761127 5.153529 2.722939 3.400645 5.784518 5.819257 4.105640 4.585169 6.886016 6.915114 4.870556 7.392861 2.491734 3.023514 1.785449 0.000000 4.003615 3.607954 4.128098 2.590493 2.899042 2.194875 4.347163 1.104758 5.509342 3.474330 2.723875 2.167879 6.126423 6.365607 2.674765 3.440907 7.379890 7.580293 4.077742 4.616689 8.031020 4.874610 2.555313 3.094629 4.708498 4.485638 0.000000 2.735262 4.609660 3.536415 3.449286 2.872831 2.175441 4.274290 1.106379 5.383506 2.768340 3.449815 2.166311 6.330065 5.872358 3.377728 2.749826 7.500655 7.118374 4.570415 4.125665 7.850391 4.873001 3.093245 2.506919 4.300929 4.768276 1.776694 0.000000 5.421391 2.536790 4.568463 4.151657 3.530983 4.753831 2.764598 5.951980 2.173473 4.377291 3.229117 7.154044 1.095243 3.430473 7.687687 8.014055 2.179641 3.917729 8.923549 9.206398 3.443841 9.619862 4.608089 5.267076 3.752328 2.530299 5.841107 6.345926 0.000000 2.995918 5.252263 3.486465 5.542998 3.556216 4.578558 2.746604 5.736129 2.178350 3.101816 4.715719 6.837576 3.434192 1.097628 8.000292 6.975743 3.915376 2.176305 9.100298 8.211420 3.440498 9.197706 5.180662 4.246967 2.450544 3.715162 6.286632 5.516116 4.337262 0.000000 6.031131 4.910063 6.520117 4.653739 4.826104 3.624295 5.923114 2.761928 7.286465 5.725819 4.624287 2.176971 7.816608 8.286519 1.097297 3.433477 9.171370 9.575873 2.178272 3.917936 9.975526 3.442686 3.302711 4.287192 6.155337 5.680514 2.440202 3.678886 7.316175 8.189843 0.000000 3.746453 6.395071 5.570465 5.857991 4.515117 3.266393 5.357172 2.754021 6.657625 4.550317 5.527284 2.178344 7.832814 6.959830 3.433325 1.097617 9.056038 8.311597 3.918266 2.177636 9.272022 3.443179 3.890490 2.729515 4.863627 5.742563 3.780015 2.584156 7.914191 6.304427 4.340616 0.000000 0.995564 5.628764 2.373844 4.738947 3.282459 3.762284 3.883355 4.061528 4.233919 1.964934 4.447322 5.124409 5.468771 3.865967 6.476305 5.105437 6.223034 4.873256 7.562367 6.423518 5.974092 7.544152 4.820340 3.457825 3.602060 4.914853 4.711032 3.304775 6.050402 3.172744 6.822702 4.274775 0.000000 5.641123 0.995856 4.677033 2.365956 3.291244 3.943376 3.770556 4.499161 4.230299 4.429540 1.961877 5.601322 3.856189 5.555378 5.728489 6.831426 4.962498 6.375962 7.015509 7.943033 6.129169 8.026984 3.605594 4.933334 4.786484 3.368950 3.897973 5.137843 3.029807 6.137970 5.039456 7.074211 6.384731 0.000000 6.883309 4.872033 5.647883 5.938500 5.559194 6.983019 4.739893 8.124208 3.450580 5.881200 5.303815 9.438693 2.176153 3.913795 10.081715 10.219624 1.095980 3.437250 11.354713 11.477043 2.178863 12.003158 7.013024 7.380852 5.539971 4.812932 8.010322 8.307796 2.508036 5.011302 9.714461 9.966670 7.230975 5.145029 0.000000 5.183364 6.699324 4.805942 6.977914 5.570696 6.860210 4.727585 7.961214 3.453271 4.996973 6.316587 9.195184 3.918397 2.177023 10.317152 9.420702 3.437773 1.095907 11.489331 10.689065 2.179332 11.662079 7.398983 6.685991 4.752950 5.528822 8.335072 7.684761 5.013598 2.503208 10.384103 8.735688 5.062832 7.413707 4.345267 0.000000 7.807342 7.200995 8.739972 7.139569 6.963343 5.522345 7.860663 4.737307 9.332818 7.824450 7.015122 3.453076 9.971049 10.260023 2.178500 3.916706 11.365601 11.620464 1.096049 3.438567 12.128978 2.179126 5.128272 5.809717 7.846764 7.547968 4.768933 5.507022 9.480513 10.018444 2.505588 5.014286 8.575933 7.379388 11.945585 12.372629 0.000000 6.211888 8.286846 8.055170 7.977681 6.751599 5.294494 7.443853 4.732360 8.850753 7.009016 7.641483 3.453597 9.984564 9.221103 3.916738 2.177491 11.273367 10.602184 3.438250 1.096090 11.557265 2.179800 5.526419 4.776631 6.880047 7.595933 5.575082 4.843050 9.950677 8.545122 5.013993 2.505248 6.725463 8.896112 12.152579 11.024458 4.346038 0.000000 6.795846 6.561190 5.747890 7.145046 6.345840 7.817179 5.468973 8.949392 3.945663 6.127651 6.552917 10.291619 3.444577 3.441932 11.201624 10.809973 2.181999 2.181337 12.462365 12.110072 1.095789 12.884478 8.128373 7.942184 5.920015 5.946011 9.052440 8.860282 4.350218 4.346333 11.030823 10.310672 6.844446 7.031937 2.513017 2.513401 13.210118 12.614896 0.000000 7.885727 8.618362 9.367061 8.492490 7.730589 6.167690 8.489974 5.469770 9.993838 8.338770 8.237691 3.947065 10.903666 10.658834 3.444379 3.443902 12.282587 12.065519 2.181725 2.182576 12.819792 1.095832 6.016851 6.004564 8.148947 8.354847 5.950733 5.948942 10.620310 10.172968 4.348703 4.348942 8.545308 9.026467 13.021743 12.654218 2.513239 2.513705 13.909014 0.000000 C18H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,8,6,7,12,9,10,11,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:40OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s1;s2;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6629600 0.1316410 0.1243206 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= 14196 NPrTT= 72906 LenC2= 12131 LenP2D= 38481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.03D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.902998490030 -995.798273601124 0.104724888906 -996.132474440447 -0.334200839323 -996.165432857332 -0.032958416885 -996.336763604455 -0.171330747123 -996.351322330727 -0.014558726272 -996.351889734224 -0.000567403497 -996.351984481879 -0.000094747655 -996.351995721632 -0.000011239753 -996.351958891476 0.000036830156 -996.351957423491 0.000001467984 -996.351959642497 -0.000002219006 -996.351959598372 0.000000044125 -996.351959728800 -0.000000130428 -996.351959730948 -0.000000002148 -996.351959731049 -0.000000000100 -996.351959731133 -0.000000000084 -996.351959731163 -0.000000000030 -996.351959731 18 9.914203073112e+02 -5.765799630292e+03 2.057362057287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588926. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.89D+02 8.72D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.16D+02 2.62D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 3.67D-01 5.67D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.15D-04 1.02D-03. 85 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.47D-08 2.30D-05. 11 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 4.23D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.54D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 579 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.824 2.192 199.338 22.481 -2.956 128.344 413.011 11.106 413.661 65.496 -3.147 250.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3924S Sun Dec 3 09:53:43 2017 -18.82199 -18.81933 -18.77683 -18.77499 -10.04850 -10.04590 -9.96307 -9.91906 -9.91825 -9.91695 -9.91566 -9.90665 -9.90658 -9.90614 -9.90563 -9.90548 -9.90533 -9.90512 -9.90447 -9.90392 -9.90298 -9.90238 -1.03020 -1.02390 -0.94924 -0.94389 -0.78754 -0.77818 -0.76572 -0.71318 -0.68870 -0.67339 -0.67336 -0.64727 -0.61458 -0.61277 -0.57864 -0.54581 -0.54568 -0.53752 -0.52974 -0.51922 -0.46513 -0.46298 -0.45637 -0.43153 -0.43042 -0.42638 -0.41786 -0.41076 -0.40614 -0.40469 -0.40167 -0.39080 -0.37430 -0.37218 -0.37178 -0.36945 -0.36420 -0.35446 -0.34944 -0.34457 -0.33992 -0.32893 -0.31852 -0.31453 -0.31117 -0.30222 -0.29789 -0.29545 -0.29027 -0.28363 -0.28201 -0.24523 -0.23484 -0.22573 -0.22473 -0.22100 -0.21722 -0.06594 -0.06290 -0.04035 -0.03819 -0.03623 -0.03410 0.01709 0.03703 0.08179 0.08954 0.09184 0.09394 0.10067 0.10591 0.11222 0.12103 0.12551 0.12878 0.13070 0.13514 0.13770 0.13983 0.14432 0.14635 0.15735 0.15924 0.16755 0.16856 0.17421 0.18114 0.18683 0.19324 0.19866 0.21101 0.21660 0.22547 0.23153 0.23659 0.24370 0.25524 0.26483 0.26930 0.27260 0.27785 0.28325 0.28543 0.28913 0.30782 0.31433 0.31478 0.32037 0.32419 0.33212 0.33680 0.33778 0.34741 0.35106 0.35515 0.36371 0.36994 0.37103 0.37398 0.38055 0.38475 0.39150 0.39594 0.39953 0.40299 0.41038 0.41456 0.42204 0.42425 0.43703 0.44043 0.44641 0.45482 0.46782 0.47183 0.47870 0.47982 0.49222 0.50024 0.50573 0.52181 0.52701 0.53631 0.54061 0.55990 0.57376 0.58294 0.59527 0.60468 0.61047 0.61542 0.61749 0.63079 0.63346 0.64335 0.65681 0.65911 0.67597 0.69227 0.70197 0.71896 0.73678 0.74156 0.75469 0.75794 0.77490 0.78304 0.79365 0.81288 0.82569 0.83071 0.85547 0.86429 0.89385 0.91026 0.91468 0.92012 0.93153 0.93963 0.94971 0.95462 0.96438 0.99704 1.01358 1.01575 1.03730 1.04436 1.06163 1.09127 1.10143 1.10423 1.12772 1.13884 1.15517 1.17020 1.18779 1.19070 1.23430 1.24668 1.27321 1.29129 1.31604 1.33315 1.35402 1.41666 1.46229 1.49898 1.51372 1.64251 1.64853 1.74866 1.80927 22.29412 22.36234 22.40581 22.47361 22.53533 22.54928 22.55461 22.55799 22.61059 22.63514 22.65508 22.67470 22.67851 22.68341 22.68641 22.70250 22.77769 22.78333 41.45763 41.47206 41.55589 41.56928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 H H H H -0.438454 -0.436369 -0.182654 -0.201478 0.165770 -0.424216 -0.594469 -0.612545 0.473776 0.115123 0.133043 0.513182 -0.393715 -0.404248 -0.428490 -0.400006 -0.228767 -0.231222 -0.225728 -0.233514 -0.237315 -0.243036 0.240074 0.251843 0.226912 0.251091 0.244080 0.232188 0.251920 0.230751 0.233577 0.237058 0.382926 0.382816 0.223127 0.223477 0.223914 0.223635 0.228191 0.227754 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 O O O O C C C C C C C C C C C C C C C C C C -0.055528 -0.053553 -0.182654 -0.201478 0.165770 0.067700 -0.116466 -0.136278 0.473776 0.115123 0.133043 0.513182 -0.141795 -0.173498 -0.194913 -0.162947 -0.005640 -0.007745 -0.001814 -0.009879 -0.009124 -0.015282 0.00000 -2.10777498e-01 -2.18376379e-01 -1.02136447e+00 2.63823902e+02 2.19235486e+00 1.99337617e+02 2.24807635e+01 -2.95553277e+00 1.28344080e+02 -8.5008 -4.6812 -0.0010 -0.0005 -0.0003 1.4520 11.3880 19.7285 26.5418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0174 19.5342 25.8331 34.5452 42.2420 68.0176 71.0509 91.0051 100.6806 128.3118 160.9134 193.6511 201.3106 215.2919 270.4224 306.5798 320.4751 345.1211 362.4109 378.8613 403.4528 405.2200 429.8525 474.0202 499.3803 552.6005 565.6242 575.0800 582.6756 608.1610 617.3854 619.1930 633.3611 673.6515 704.0775 704.9894 713.4749 735.3119 760.9079 766.1660 773.6537 813.2973 825.4137 839.8743 854.0496 856.4755 917.5813 926.7974 945.9520 975.3074 978.6719 986.7249 989.8475 991.4084 993.4246 995.3280 997.6173 1026.3591 1029.4649 1048.0052 1062.1133 1063.2621 1070.6591 1082.8560 1114.1806 1171.1593 1172.1647 1174.9907 1186.4311 1188.7221 1215.8543 1218.0898 1236.8211 1267.9492 1276.9572 1282.8314 1318.4374 1321.3763 1332.1974 1342.4106 1362.2868 1383.1827 1385.3665 1441.1797 1443.3277 1454.7006 1472.2785 1480.9896 1484.4032 1484.6248 1593.5049 1593.6226 1613.9387 1615.6254 1647.9835 1686.4329 2996.9757 3006.2256 3016.8176 3053.0475 3077.4693 3082.1202 3113.6949 3114.0720 3115.8870 3125.6989 3131.5413 3138.5840 3143.0082 3150.8703 3161.9401 3164.3941 3510.7492 3517.1397 4.2297 4.1063 4.6962 5.9969 6.3471 9.1205 5.4196 5.6133 4.2621 7.2044 5.9801 4.1226 6.3529 5.2925 2.5353 3.9399 6.8137 2.7273 2.9769 3.6778 2.8218 2.8294 4.2600 4.3715 3.3240 2.8638 3.3894 4.0354 2.8007 1.6161 6.3349 5.6835 1.5607 3.6252 2.3462 1.8820 2.4509 2.8206 2.2577 1.5069 2.2874 4.2009 3.3397 2.2389 1.2653 1.2469 1.4609 1.4620 2.2470 1.3920 1.4161 3.8438 5.7717 5.0301 1.3855 1.4129 2.2997 2.2054 2.1808 2.8140 4.4582 2.0416 4.7529 1.5670 1.4475 1.0716 1.0539 1.0892 1.1148 1.1153 2.7370 2.6371 1.3649 1.5681 1.4446 1.4406 1.4792 1.4467 1.2896 1.5508 1.4405 7.0540 5.9970 2.1547 2.1552 1.0928 1.1451 1.3592 1.6549 2.1361 6.0481 6.0275 6.1587 6.1230 9.5322 9.3971 1.0606 1.0600 1.0601 1.0998 1.1038 1.1024 1.0872 1.0869 1.0871 1.0863 1.0908 1.0920 1.0958 1.0954 1.1014 1.1012 1.0639 1.0640 0.0003 0.0009 0.0018 0.0042 0.0067 0.0249 0.0161 0.0274 0.0255 0.0699 0.0912 0.0911 0.1517 0.1445 0.1092 0.2182 0.4123 0.1914 0.2304 0.3110 0.2706 0.2737 0.4638 0.5787 0.4884 0.5152 0.6389 0.7863 0.5602 0.3522 1.4227 1.2839 0.3689 0.9693 0.6852 0.5511 0.7351 0.8985 0.7701 0.5212 0.8067 1.6371 1.3406 0.9305 0.5438 0.5389 0.7247 0.7399 1.1846 0.7801 0.7991 2.2050 3.3319 2.9129 0.8056 0.8247 1.3485 1.3688 1.3617 1.8209 2.9631 1.3599 3.2100 1.0826 1.0587 0.8660 0.8532 0.8860 0.9245 0.9285 2.3839 2.3053 1.2301 1.4853 1.3879 1.3968 1.5149 1.4883 1.3485 1.6465 1.5750 7.9514 6.7814 2.6368 2.6453 1.3624 1.4624 1.7564 2.1485 2.7740 9.0485 9.0190 9.4517 9.4166 15.2527 15.7464 5.6128 5.6441 5.6846 6.0397 6.1591 6.1701 6.2103 6.2103 6.2183 6.2528 6.3025 6.3378 6.3779 6.4073 6.4881 6.4969 7.7259 7.7550 0.0151 0.0503 0.1758 0.0964 0.6776 0.9160 0.1853 0.1494 0.1034 0.5548 0.9634 0.0590 0.3990 0.1307 0.5074 1.4620 1.4893 1.1535 2.8333 1.8315 0.0041 0.0769 3.9809 0.5256 16.8834 18.5574 53.2309 18.4813 44.1846 70.0248 0.1903 3.2792 219.1908 4.3307 51.7478 37.9944 4.6600 54.3754 31.6183 9.7470 12.2160 2.1555 5.8809 5.4206 0.2027 1.3929 1.2412 3.5599 107.0905 1.1738 6.8347 29.9050 7.7856 7.1421 31.7175 11.8032 127.3227 5.2088 7.8396 26.7921 26.1597 38.5300 21.4895 10.5605 49.6294 0.2575 0.1972 0.4750 0.2004 1.2010 1.5997 0.0871 2.0109 3.5129 6.6102 5.0816 20.1631 3.9323 0.9889 16.0415 0.7742 0.2018 1.2411 6.3416 5.2927 0.8207 7.8911 25.6196 18.2905 9.0139 0.5773 2.5926 14.3548 3.9066 81.0654 297.5390 0.7166 25.7434 22.2737 1.5938 7.5017 12.7281 10.2683 8.3600 6.8308 0.2358 10.4088 22.6757 42.8462 30.7704 27.6554 21.1249 34.0304 29.6002 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 1 1 1 1 0.02 0.06 -0.04 0.00 0.08 0.02 0.02 0.05 -0.04 -0.02 0.05 0.00 0.00 0.07 -0.02 0.00 0.06 -0.01 0.00 0.09 -0.02 0.00 0.07 -0.01 -0.01 0.01 -0.01 0.02 0.06 -0.03 -0.01 0.06 0.00 0.01 0.01 0.00 0.03 -0.01 0.18 -0.05 -0.05 -0.17 -0.01 -0.02 -0.07 0.03 -0.02 0.09 0.02 -0.08 0.20 -0.06 -0.12 -0.15 -0.01 -0.08 -0.06 0.03 -0.08 0.10 -0.02 -0.14 0.03 0.01 -0.11 0.03 0.00 0.05 -0.02 0.00 0.06 0.00 -0.03 0.12 -0.07 0.04 0.13 0.01 -0.02 0.08 -0.04 0.03 0.10 0.01 0.06 0.04 0.31 -0.08 -0.03 -0.31 -0.03 0.00 -0.14 0.04 0.01 0.14 0.04 0.05 -0.05 -0.01 0.07 0.03 0.05 -0.10 0.35 -0.10 -0.17 -0.28 -0.03 -0.11 -0.12 0.05 -0.10 0.16 -0.03 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