Gaussian 09 GINC-KIMIK2107 CBGUSER 000150328 EM64L-G09RevD.01 3-Sep-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 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,15,18,17,14,20,13,12,11,10,16,9,8,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s8;s6s8;s7s9;s8;s9;s10;s11;s5s12;s12;s13s17;s13;s14s16;s15s19;s6;s7;s14;s15;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30408.inp" -scrdir="/scratch/" chk=000150328.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 000150328 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 6 31 7 32 5 5 16 7 10 22 11 23 9 10 12 11 13 14 15 16 17 18 19 20 24 21 25 20 18 26 27 21 28 29 30 1.4246 0.9725 1.4312 0.9725 1.2517 1.2518 1.4263 1.5366 1.5184 1.0986 1.5108 1.0969 1.417 1.4162 1.416 1.4127 1.4155 1.4023 1.4011 1.4027 1.4001 1.3994 1.4038 1.3916 1.0868 1.3908 1.087 1.3924 1.3942 1.0749 1.0886 1.3933 1.0882 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 3 3 4 1 1 1 7 7 10 2 2 2 6 6 11 9 9 10 8 8 11 6 6 8 7 7 9 8 8 16 9 9 18 10 10 20 11 11 21 5 5 12 12 12 18 13 13 17 13 13 21 14 14 16 15 15 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 31 32 4 16 16 7 10 22 10 22 22 6 11 23 11 23 23 10 12 12 11 13 13 8 14 14 9 15 15 16 17 17 18 19 19 20 24 24 21 25 25 12 20 20 18 26 26 17 27 27 21 28 28 16 29 29 19 30 30 107.4846 107.414 122.537 118.7328 118.7301 109.4638 111.7264 107.4566 112.8761 109.0213 106.0734 109.6852 108.708 106.6737 112.4219 108.8479 110.3403 121.37 119.5582 119.0582 121.1922 119.9732 118.8203 118.7963 120.8909 119.9717 119.5835 119.7428 120.4465 119.7191 119.5417 120.733 119.4037 119.6967 120.8944 120.4607 120.7851 118.7449 120.2452 120.4231 119.3229 122.2355 117.085 120.6781 120.7368 130.2895 108.9152 120.6748 120.3611 118.9614 120.7393 120.5624 118.6949 120.0464 117.248 122.6931 119.9759 120.0288 119.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 32 32 32 3 3 4 4 1 1 1 10 10 10 22 22 22 1 1 7 7 22 22 2 2 6 6 23 23 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 6 6 8 8 7 7 9 9 8 8 17 17 8 8 16 16 9 9 19 19 9 9 18 18 10 10 24 24 11 11 25 25 5 5 12 12 12 12 26 26 13 13 28 28 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 6 6 6 7 7 7 16 16 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 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 20 20 20 20 18 18 18 18 21 21 21 21 7 10 22 6 11 23 12 20 12 20 2 11 23 2 11 23 2 11 23 8 14 8 14 8 14 9 15 9 15 9 15 11 13 11 13 6 14 6 14 16 17 16 17 7 15 7 15 18 19 18 19 20 24 20 24 21 25 21 25 5 20 5 20 18 26 18 26 17 27 17 27 21 28 21 28 16 29 16 29 19 30 19 30 14 29 14 29 13 27 13 27 15 30 15 30 -58.2932 175.928 59.9683 55.4903 178.7782 -62.2409 -179.5636 0.0021 0.4131 179.9788 -46.8631 -167.9362 69.5041 78.2533 -42.8198 -165.3795 -164.1455 74.7814 -47.7783 156.0509 -30.6573 32.1719 -154.5363 -87.1491 86.1426 -89.9742 84.5755 31.6574 -153.7929 153.3715 -32.0789 -6.6705 174.7178 174.6811 -3.9307 -7.1425 179.5026 171.5126 -1.8424 -178.4766 2.4165 2.8436 -176.2634 -6.7198 178.7696 171.9076 -2.603 2.562 -178.2606 -176.0825 3.0949 -173.6708 5.2069 -0.4573 178.4204 -174.1606 4.7518 0.3413 179.2536 177.9723 -1.5782 -2.9317 177.5179 0.4685 177.3562 -178.6292 -1.7415 0.335 179.7247 -178.8324 0.5574 -1.3643 179.3161 177.8006 -1.519 1.7678 -179.4901 -177.1325 1.6096 1.4494 179.9698 -177.4749 1.0456 179.6834 1.0123 -0.7437 -179.4148 -1.867 178.7349 -179.3579 1.244 -0.9345 -179.4556 178.3977 -0.1235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 9907 LenP2D= 33076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00522 0.01007 0.01254 0.01393 0.01434 0.01482 0.01839 0.01888 0.01929 0.01974 0.02009 0.02051 0.02060 0.02107 0.02115 0.02121 0.02132 0.02139 0.02145 0.02160 0.02167 0.02196 0.02227 0.04224 0.04931 0.05765 0.06387 0.07411 0.08041 0.09619 0.12765 0.13306 0.15777 0.15978 0.15991 0.15997 0.16001 0.16013 0.16019 0.16230 0.16383 0.19342 0.21823 0.22196 0.22579 0.22629 0.23597 0.24258 0.24471 0.24844 0.24943 0.25367 0.27197 0.29710 0.30243 0.33451 0.33826 0.34209 0.34596 0.34955 0.35032 0.35166 0.35195 0.35277 0.35313 0.36708 0.36949 0.38879 0.40199 0.40613 0.41483 0.41744 0.42493 0.43265 0.43734 0.44310 0.44759 0.45249 0.45368 0.45562 0.46403 0.46740 0.48046 0.50137 0.52706 0.52800 0.71874 0.79736 0.82690 RFO step: Lambda=-7.55442694D-08. 1 2 3 0.00090454 0.00000117 0.00000000 0.00000113 0.00000017 0.00000017 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 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 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 2.79284 1.87133 2.78353 1.88481 2.44658 2.44527 2.81374 2.91463 2.87152 2.10446 2.86459 2.10393 2.75661 2.70363 2.73630 2.70567 2.71190 2.64933 2.64936 2.72953 2.73907 2.72160 2.69975 2.66554 2.06392 2.69039 2.07111 2.65817 2.61610 2.05641 2.07181 2.64474 2.07117 2.06410 2.06897 1.91006 1.85384 2.13181 2.05681 2.09456 1.91053 1.89158 1.92104 1.96493 1.88842 1.88722 1.91160 1.88792 1.90599 1.93794 1.89752 1.92267 2.08219 2.09755 2.10329 2.11671 2.08962 2.07609 2.07267 2.10486 2.10285 2.08327 2.10138 2.09657 2.03614 2.06006 2.18685 2.06902 2.08978 2.12409 2.09551 2.08070 2.10697 2.10896 2.08184 2.09208 2.15718 2.00224 2.12377 2.11410 2.06887 2.10017 2.13193 2.06638 2.08458 2.10249 2.07679 2.10384 2.10129 2.11377 2.06792 2.09071 2.09132 2.10094 -1.36967 2.76441 0.70380 0.61273 2.72715 -1.46343 -3.13288 0.00819 0.00714 -3.13498 -0.86536 -2.94925 1.21603 1.23967 -0.84422 -2.96212 -2.95892 1.24036 -0.87753 2.77421 -0.44742 0.65833 -2.56330 -1.42696 1.63460 -1.51575 1.55862 0.58226 -2.62656 2.68534 -0.52348 -0.15763 3.02619 3.00294 -0.09643 -0.14903 3.07250 2.97353 -0.08812 -3.08201 0.07631 0.07878 -3.04608 -0.08220 3.12643 3.01749 -0.05706 0.04428 -3.12278 -3.05607 0.06005 -3.02784 0.11248 0.03232 -3.11054 -3.05911 0.05600 0.01474 3.12986 3.12367 -0.01737 -0.03602 3.10613 -0.00510 3.12613 -3.12837 0.00286 0.02772 -3.13976 -3.08788 0.02783 -0.02091 3.13254 3.09439 -0.03535 0.02989 -3.13423 -3.11041 0.00865 0.02539 -3.13846 -3.08956 0.02977 3.10519 -0.01446 -0.03692 3.12662 -0.04786 3.11988 3.10428 -0.01117 -0.02203 -3.14123 3.10752 -0.01169 -0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00007 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 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0.00010 0.00027 0.00029 -0.00002 0.00006 0.00008 0.00016 -0.00016 -0.00018 -0.00014 -0.00017 0.00002 0.00001 0.00008 0.00007 0.00001 -0.00006 0.00006 -0.00002 -0.00002 -0.00006 0.00000 -0.00003 0.00004 0.00000 -0.00007 -0.00008 -0.00008 0.00002 -0.00001 0.00000 -0.00003 0.00005 -0.00005 0.00006 -0.00002 -0.00005 -0.00005 -0.00005 0.00007 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00001 0.00011 -0.00009 -0.00002 -0.00014 0.00008 0.00016 -0.00013 0.00002 0.00003 -0.00008 0.00004 0.00009 -0.00003 -0.00009 0.00007 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00020 0.00019 0.00003 -0.00020 0.00021 0.00001 -0.00008 0.00005 0.00004 0.00006 0.00000 -0.00006 -0.00006 -0.00006 0.00011 0.00000 0.00001 -0.00001 0.00001 -0.00009 0.00008 -0.00005 -0.00018 0.00023 -0.00003 -0.00005 0.00008 0.00001 0.00000 -0.00001 -0.00002 0.00012 -0.00010 0.00000 0.00000 0.00000 -0.00291 -0.00271 -0.00288 0.00326 0.00319 0.00336 0.00223 0.00230 0.00242 0.00249 -0.00063 -0.00061 -0.00062 -0.00072 -0.00070 -0.00071 -0.00076 -0.00073 -0.00075 0.00053 0.00081 0.00073 0.00101 0.00077 0.00106 0.00026 0.00055 0.00017 0.00045 0.00009 0.00037 -0.00013 -0.00003 -0.00028 -0.00018 -0.00036 -0.00065 -0.00021 -0.00050 0.00042 0.00012 0.00027 -0.00003 0.00023 -0.00006 0.00014 -0.00015 0.00014 0.00004 0.00023 0.00013 0.00004 -0.00014 0.00032 0.00013 -0.00020 -0.00026 0.00008 0.00001 0.00019 0.00013 0.00052 0.00045 -0.00001 -0.00010 -0.00034 -0.00043 -0.00004 -0.00004 0.00007 0.00006 -0.00003 -0.00004 -0.00013 -0.00014 0.00008 0.00002 0.00027 0.00021 0.00003 0.00002 0.00009 0.00009 -0.00037 -0.00032 -0.00031 -0.00026 -0.00003 -0.00002 0.00006 0.00007 -0.00005 -0.00005 -0.00004 -0.00004 2.79281 1.87127 2.78353 1.88478 2.44662 2.44528 2.81367 2.91454 2.87144 2.10448 2.86458 2.10393 2.75657 2.70368 2.73624 2.70573 2.71188 2.64928 2.64931 2.72948 2.73914 2.72162 2.69975 2.66553 2.06393 2.69040 2.07110 2.65818 2.61605 2.05642 2.07181 2.64473 2.07117 2.06412 2.06897 1.91009 1.85383 2.13193 2.05672 2.09454 1.91039 1.89165 1.92120 1.96479 1.88844 1.88725 1.91152 1.88796 1.90607 1.93791 1.89744 1.92274 2.08219 2.09754 2.10330 2.11677 2.08958 2.07608 2.07247 2.10505 2.10288 2.08307 2.10159 2.09658 2.03605 2.06011 2.18689 2.06908 2.08978 2.12403 2.09545 2.08065 2.10708 2.10896 2.08185 2.09207 2.15718 2.00215 2.12385 2.11405 2.06869 2.10040 2.13190 2.06633 2.08467 2.10250 2.07679 2.10383 2.10127 2.11389 2.06781 2.09071 2.09132 2.10094 -1.37258 2.76170 0.70092 0.61599 2.73034 -1.46008 -3.13065 0.01048 0.00956 -3.13249 -0.86599 -2.94986 1.21541 1.23895 -0.84492 -2.96283 -2.95968 1.23963 -0.87828 2.77473 -0.44661 0.65906 -2.56229 -1.42618 1.63565 -1.51548 1.55916 0.58243 -2.62611 2.68543 -0.52311 -0.15775 3.02616 3.00266 -0.09662 -0.14939 3.07185 2.97332 -0.08862 -3.08159 0.07643 0.07905 -3.04611 -0.08197 3.12637 3.01763 -0.05722 0.04442 -3.12274 -3.05584 0.06018 -3.02781 0.11234 0.03264 -3.11041 -3.05931 0.05574 0.01482 3.12987 3.12386 -0.01724 -0.03550 3.10659 -0.00511 3.12603 -3.12871 0.00243 0.02768 -3.13980 -3.08782 0.02789 -0.02094 3.13251 3.09425 -0.03549 0.02997 -3.13421 -3.11015 0.00886 0.02542 -3.13844 -3.08947 0.02985 3.10482 -0.01477 -0.03722 3.12637 -0.04789 3.11986 3.10434 -0.01110 -0.02208 -3.14128 3.10747 -0.01173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.006497 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.226342e-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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 6 31 7 32 5 5 16 7 10 22 11 23 9 10 12 11 13 14 15 16 17 18 19 20 24 21 25 20 18 26 27 21 28 29 30 1.4779 0.9903 1.473 0.9974 1.2947 1.294 1.489 1.5424 1.5195 1.1136 1.5159 1.1134 1.4587 1.4307 1.448 1.4318 1.4351 1.402 1.402 1.4444 1.4495 1.4402 1.4286 1.4105 1.0922 1.4237 1.096 1.4066 1.3844 1.0882 1.0964 1.3995 1.096 1.0923 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 3 3 4 1 1 1 7 7 10 2 2 2 6 6 11 9 9 10 8 8 11 6 6 8 7 7 9 8 8 16 9 9 18 10 10 20 11 11 21 5 5 12 12 12 18 13 13 17 13 13 21 14 14 16 15 15 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 31 32 4 16 16 7 10 22 10 22 22 6 11 23 11 23 23 10 12 12 11 13 13 8 14 14 9 15 15 16 17 17 18 19 19 20 24 24 21 25 25 12 20 20 18 26 26 17 27 27 21 28 28 16 29 29 19 30 30 109.4381 106.2171 122.1439 117.8466 120.0094 109.4653 108.3793 110.0673 112.5821 108.1986 108.1299 109.5266 108.1701 109.2049 111.0357 108.7201 110.1609 119.3009 120.1807 120.5094 121.2788 119.7264 118.9514 118.7555 120.5996 120.4842 119.3626 120.4 120.1248 116.6621 118.0328 125.2973 118.546 119.7357 121.7016 120.0637 119.2156 120.7207 120.8344 119.2809 119.8673 123.5972 114.7199 121.6829 121.1289 118.5375 120.3309 122.1507 118.395 119.4379 120.464 118.9915 120.541 120.395 121.1098 118.4829 119.789 119.8238 120.3748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 32 32 32 3 3 4 4 1 1 1 10 10 10 22 22 22 1 1 7 7 22 22 2 2 6 6 23 23 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 6 6 8 8 7 7 9 9 8 8 17 17 8 8 16 16 9 9 19 19 9 9 18 18 10 10 24 24 11 11 25 25 5 5 12 12 12 12 26 26 13 13 28 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 6 6 6 7 7 7 16 16 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 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 20 20 20 20 18 18 18 18 21 21 21 7 10 22 6 11 23 12 20 12 20 2 11 23 2 11 23 2 11 23 8 14 8 14 8 14 9 15 9 15 9 15 11 13 11 13 6 14 6 14 16 17 16 17 7 15 7 15 18 19 18 19 20 24 20 24 21 25 21 25 5 20 5 20 18 26 18 26 17 27 17 27 21 28 21 28 16 29 16 29 19 30 19 30 14 29 14 29 13 27 13 27 15 30 15 -78.4762 158.389 40.3246 35.107 156.2541 -83.8486 -179.5009 0.4691 0.409 -179.6211 -49.5814 -168.9798 69.6735 71.028 -48.3705 -169.7171 -169.5339 71.0677 -50.279 158.9503 -25.6355 37.7194 -146.8664 -81.7587 93.6555 -86.8458 89.3023 33.3611 -150.4907 153.8589 -29.993 -9.0313 173.388 172.0555 -5.5252 -8.5389 176.0415 170.3707 -5.0489 -176.5861 4.3724 4.5139 -174.5275 -4.7097 179.1314 172.8894 -3.2695 2.537 -178.9222 -175.1001 3.4407 -173.4827 6.4445 1.852 -178.2208 -175.2739 3.2088 0.8448 179.3275 178.9729 -0.995 -2.0638 177.9683 -0.2921 179.1142 -179.2425 0.1638 1.5881 -179.895 -176.9227 1.5943 -1.1981 179.4815 177.2952 -2.0251 1.7125 -179.5784 -178.2136 0.4956 1.4549 -179.8206 -177.0189 1.7055 177.9143 -0.8283 -2.1151 179.1423 -2.7424 178.7557 177.8619 -0.64 -1.2622 -179.9794 178.0476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:21,19,15,18,17,14,20,13,12,11,10,16,9,8,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s8;s6s8;s7s9;s8;s9;s10;s11;s5s12;s12;s13s17;s13;s14s16;s15s19;s6;s7;s14;s15;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.713299 0.000000 6.887691 7.614877 0.000000 7.324406 7.380290 2.195243 0.000000 6.436958 6.842845 1.251694 1.251770 0.000000 1.424635 2.427152 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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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13229 0.85948 0.94333 0.90653 1.13737 1.02264 1.30512 0.36896 0.27028 0.48246 1.13231 0.85946 0.94546 0.90237 1.35532 1.06570 1.03962 0.52390 0.26177 0.30133 1.13265 0.85890 0.98369 0.91766 1.05118 1.22208 1.05485 0.26424 0.34824 0.36626 1.13263 0.85890 0.98150 0.92058 1.38860 0.90286 1.04780 0.44176 0.16188 0.37606 1.15952 0.83051 0.89649 0.58269 1.01486 0.97168 0.98662 0.14865 0.07535 0.30242 1.17432 0.81397 0.73763 0.58495 0.91599 0.74385 0.93724 0.10461 0.04935 0.21893 1.17434 0.81390 0.73266 0.66900 0.93046 0.91379 0.74690 0.18371 0.26547 0.00426 1.17421 0.81359 0.74874 0.47014 0.93303 0.92866 0.79937 -0.16762 -0.00555 0.20439 1.17422 0.81358 0.75117 0.46018 0.93280 0.93718 0.78829 -0.05992 -0.02596 0.21006 1.17436 0.81369 0.75859 0.41415 0.91752 0.92613 0.75057 -0.03377 -0.20527 0.17483 1.17430 0.81376 0.75292 0.39487 0.93215 0.89832 0.78627 -0.21207 -0.16624 0.20250 1.17422 0.81369 0.75649 0.39274 0.92766 0.94780 0.79014 -0.15198 -0.07100 0.20677 1.17426 0.81372 0.75954 0.37502 0.94845 0.93262 0.77672 -0.07114 -0.43039 0.19938 1.17431 0.81396 0.74936 0.56344 0.91520 0.96370 0.76353 0.00638 0.19684 0.23237 1.17435 0.81395 0.75403 0.55365 0.94391 0.93604 0.75435 0.15887 0.10171 0.23749 1.17422 0.81376 0.75922 0.36440 0.83808 0.93249 0.86382 -0.06684 -0.07961 0.21326 1.17429 0.81389 0.75144 0.55631 0.97915 0.92954 0.73929 0.13505 0.07367 0.22780 1.17436 0.81385 0.75128 0.59198 0.93629 0.95150 0.73690 0.16772 0.19866 0.24159 1.17434 0.81393 0.75271 0.56746 0.92847 0.94938 0.75307 0.08849 0.19526 0.23982 1.17434 0.81394 0.75468 0.57977 0.97004 0.92811 0.73441 0.14772 0.10132 0.20890 1.17436 0.81408 0.75432 0.52427 0.94657 0.93208 0.75429 0.10017 0.01084 0.23800 0.51752 0.24624 0.52483 0.26477 0.51471 0.20618 0.51953 0.23256 0.51184 0.17906 0.51946 0.23149 0.51935 0.22800 0.51026 0.19988 0.51997 0.24190 0.49677 0.14947 0.49478 0.15653 -7.0221 -2.1157 2.7154 7.8204 -131.1400 -100.0613 -123.9337 0.5992 -3.3667 -3.9116 -12.7617 18.3170 -5.5554 0.5992 -3.3667 -3.9116 -182.9590 0.0521 1.2939 -51.9274 -41.0903 20.5479 19.1274 -5.1918 6.4725 7.7579 -4947.9740 -2193.5186 -241.4171 -93.2827 7.7102 74.6961 -9.9809 -11.3459 2.4921 -989.1623 -809.8522 -464.9443 -5.0487 2.9589 20.6235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,19,15,18,17,14,20,13,12,11,10,16,9,8,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s8;s6s8;s7s9;s8;s9;s10;s11;s5s12;s12;s13s17;s13;s14s16;s15s19;s6;s7;s14;s15;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783363 0.000000 6.850133 7.550611 0.000000 7.443241 7.478959 2.265667 0.000000 6.461375 6.828038 1.294676 1.293983 0.000000 1.477905 2.463179 6.452680 6.631256 5.820428 0.000000 2.466222 1.472983 7.439744 7.275124 6.647822 1.542354 0.000000 3.738041 3.473887 4.844910 4.373702 3.864850 2.539214 2.935285 0.000000 4.261484 3.239036 6.185738 5.360374 5.099619 2.882756 2.544862 1.458733 0.000000 2.430926 3.079663 4.980183 5.141176 4.308808 1.519541 2.547123 1.430698 2.493500 0.000000 3.803269 2.420775 7.353202 6.732862 6.359681 2.520953 1.515878 2.519263 1.431778 2.908908 0.000000 4.920124 4.747063 3.725816 2.936577 2.585240 3.872903 4.371331 1.447985 2.519586 2.499401 3.831882 0.000000 5.696214 4.443222 6.580291 5.266802 5.356696 4.303864 3.853592 2.502679 1.435076 3.799811 2.469548 2.900777 0.000000 2.767149 4.068703 4.094304 4.845358 3.757997 2.538374 3.787570 2.459161 3.781547 1.401963 4.303379 2.879329 4.960996 0.000000 4.970952 3.253784 8.614224 7.772221 7.549267 3.779823 2.532649 3.796864 2.455693 4.307684 1.401980 4.972915 2.831289 5.704453 0.000000 5.045508 5.422516 2.386234 2.412189 1.488966 4.338233 5.174464 2.461700 3.809448 2.824814 4.974870 1.444403 4.343105 2.444600 6.232128 0.000000 6.197926 5.608976 4.394870 2.808330 3.106679 5.010085 5.215958 2.484017 2.864241 3.801302 4.292237 1.449454 2.472386 4.326163 5.125619 2.570341 0.000000 6.497561 5.488300 5.775039 4.127696 4.489630 5.162984 5.009074 2.847178 2.471629 4.274745 3.776321 2.468218 1.440207 5.139893 4.270052 3.819191 1.384380 0.000000 6.534838 4.943293 7.997438 6.581726 6.760631 5.146334 4.350329 3.808635 2.476748 4.967429 2.837775 4.329117 1.428645 6.232916 2.442415 5.771105 3.777238 2.505531 0.000000 4.170566 5.139258 2.685264 3.629574 2.438726 3.831482 4.943599 2.834692 4.292112 2.436489 5.159872 2.489816 5.177240 1.410545 6.529813 1.406644 3.845436 4.956310 6.568042 0.000000 6.238336 4.470754 8.904347 7.714414 7.729168 4.940941 3.846118 4.309005 2.850395 5.171320 2.457349 5.180872 2.455026 6.542698 1.423692 6.574336 4.925880 3.780321 1.399538 7.142115 0.000000 2.133974 3.407533 6.814273 6.942391 6.173098 1.113635 2.166081 2.972774 3.193099 2.145303 2.841735 4.234194 4.492816 3.064983 3.934509 4.732334 5.276027 5.359594 5.253747 4.279013 5.026736 0.000000 2.784820 2.118525 8.451456 8.320461 7.684620 2.172707 1.113353 3.954826 3.429221 3.486832 2.168133 5.402186 4.621794 4.657134 2.678164 6.202469 6.200702 5.881656 4.869404 5.899332 4.089328 2.420019 0.000000 2.382230 4.312814 4.719014 5.788278 4.618981 2.734560 4.100447 3.443593 4.647949 2.157104 4.923509 3.971421 5.919376 1.092180 6.304443 3.437207 5.417669 6.199650 7.122853 2.180941 7.287012 3.225617 4.805503 0.000000 5.103066 3.350868 9.510043 8.793149 8.498288 4.123031 2.728563 4.677439 3.445655 4.946936 2.160960 5.944678 3.926773 6.318830 1.095983 7.131792 6.193781 5.364817 3.432967 7.284778 2.186814 4.254019 2.452021 6.774623 0.000000 7.100807 6.607214 4.052843 2.065993 2.782889 5.983845 6.274679 3.465920 3.952290 4.678989 5.379382 2.189104 3.456839 4.971066 6.184707 2.812777 1.088207 2.149939 4.652873 4.209560 5.889316 6.237925 7.272824 6.051320 7.260205 0.000000 7.576933 6.439360 6.442971 4.537206 5.149497 6.223646 5.979884 3.943353 3.458237 5.370073 4.650154 3.458656 2.185854 6.211821 4.900392 4.712611 2.147188 1.096357 2.724083 5.938562 4.117228 6.373922 6.796545 7.279434 5.979077 2.472825 0.000000 7.609374 5.987908 8.481089 6.834302 7.204869 6.210377 5.445337 4.681787 3.463921 5.933502 3.933621 4.953842 2.181771 7.137479 3.441619 6.388742 4.110207 2.730009 1.096018 7.329917 2.172302 6.284998 5.949314 8.075562 4.345690 4.800371 2.488569 0.000000 4.812758 6.021709 2.264348 3.872691 2.580280 4.719201 5.909239 3.926608 5.383748 3.432745 6.226607 3.465240 6.240777 2.185133 7.605485 2.153408 4.720155 5.922944 7.641971 1.092276 8.233394 5.141324 6.828248 2.532861 8.333881 4.903909 6.855372 8.376735 0.000000 7.148908 5.282994 9.971394 8.703818 8.779855 5.902525 4.716029 5.403778 3.945157 6.237680 3.443417 6.250426 3.450185 7.618351 2.185411 7.655270 5.901016 4.671238 2.169568 8.236838 1.094852 5.939531 4.780377 8.333895 2.514151 6.813387 4.825122 2.510125 9.328090 0.000000 0.990263 3.270449 7.733618 8.332092 7.357069 2.034431 2.798774 4.519474 4.869646 3.268603 4.204099 5.762474 6.287798 3.648528 5.203770 5.938245 6.994368 7.195244 6.992116 5.057180 6.538772 2.295865 2.715925 3.168095 5.159895 7.926583 8.254164 8.079099 5.662971 7.365858 0.000000 2.195471 0.997401 7.440393 7.667286 6.873398 2.427352 1.996270 3.835646 3.927720 3.088558 3.234830 5.053377 5.226452 3.788230 4.174810 5.478911 6.095792 6.163758 5.852992 4.948218 5.427029 3.444792 2.508345 3.799124 4.217073 7.045778 7.166141 6.905162 5.709317 6.252973 2.713839 0.000000 0.4940006 0.2646338 0.1789118 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 9866 LenP2D= 32825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.79D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -970.221597799186 -970.251018168905 -0.029420369719 -967.857046241891 2.393971927014 -970.368750436546 -2.511704194655 -970.565101554658 -0.196351118112 -970.393786703522 0.171314851135 -970.552282584797 -0.158495881275 -970.594050151168 -0.041767566371 -970.635262952249 -0.041212801081 -970.636776847580 -0.001513895330 -970.636927417706 -0.000150570127 -970.636945440826 -0.000018023120 -970.636948308141 -0.000002867315 -970.636650113067 0.000298195075 -970.636646936239 0.000003176828 -970.636651656490 -0.000004720251 -970.636651566354 0.000000090136 -970.636651706593 -0.000000140240 -970.636651801936 -0.000000095343 -970.636651805618 -0.000000003682 -970.636651805823 -0.000000000205 -970.636651805821 0.000000000002 -970.636651805820 0.000000000001 -970.636651806 23 9.677444275792e+02 -5.524802115972e+03 1.957527950860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 2818572288 MDV= 2453119049 LenX= 2453119049 LenY= 2453064784 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76268742e+00 -8.32386240e-01 1.06831512e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 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 0.015616168 -0.019758694 -0.016232802 -0.002887256 0.017396706 -0.025402563 0.045128425 -0.034795740 -0.000321597 0.018498259 0.050821898 -0.006316886 -0.011364241 -0.005252663 0.002052114 0.004607809 0.022464031 0.007108933 0.002702181 0.006616393 0.013078489 0.008625203 -0.014771216 -0.000419416 -0.015823925 -0.001316085 0.001359308 -0.003639685 -0.013659083 0.001146660 -0.012283113 -0.008357844 -0.002162947 0.012164205 0.004516762 -0.001646111 -0.014055553 0.003435381 0.000566722 -0.013547533 -0.005716731 0.001413598 0.002164233 -0.019188939 0.000428583 -0.004947142 -0.027993617 0.001538271 -0.035757264 0.061305291 0.002111030 0.023463612 -0.004557144 -0.000597309 -0.016345525 0.008545855 -0.000122311 0.009221157 -0.009403324 0.000572444 -0.001866182 0.019756804 0.000405062 -0.003411544 0.006775733 0.011514261 -0.008406320 -0.002081272 0.011967547 -0.003984260 -0.004415818 -0.000828081 -0.004058015 -0.005086282 -0.000491262 0.013959655 -0.012189109 -0.001529810 -0.001475752 0.004530698 0.000316938 0.003215655 0.005199611 -0.000285589 0.006861277 0.004481630 -0.001210280 -0.005172323 0.003388711 0.000437902 -0.011955088 -0.013097539 0.007272599 0.004752884 -0.017594402 -0.005723496 0.061305291 0.014446416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.672740119149 -970.672761981394 -0.000021862245 -970.672761685072 0.000000296322 -970.672762056071 -0.000000370999 -970.672762170666 -0.000000114595 -970.672762284333 -0.000000113667 -970.672762289954 -0.000000005620 -970.672762290082 -0.000000000128 -970.672762290036 0.000000000046 -970.672762290056 -0.000000000020 -970.672762290 10 9.661742103458e+02 -5.469617521945e+03 1.930926545318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 2818572288 MDV= 2453119049 LenX= 2453119049 LenY= 2453064784 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= 27028 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 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 -18.803828 -18.793886 -18.792107 -18.765030 -14.206576 -9.990738 -9.976804 -9.975591 -9.953067 -9.947581 -9.945562 -9.938334 -9.935200 -9.934734 -9.933746 -9.927604 -9.925035 -9.924929 -9.924775 -9.924438 -9.917300 -1.102888 -0.974610 -0.945365 -0.931896 -0.834512 -0.802673 -0.769242 -0.755462 -0.726018 -0.697002 -0.690050 -0.679986 -0.635312 -0.593884 -0.591192 -0.581976 -0.560051 -0.515578 -0.503982 -0.502198 -0.490063 -0.473381 -0.472101 -0.462377 -0.453531 -0.448022 -0.438213 -0.422768 -0.417661 -0.408452 -0.400468 -0.397671 -0.379845 -0.376337 -0.365272 -0.356010 -0.345479 -0.341412 -0.327802 -0.315372 -0.310196 -0.298822 -0.292199 -0.280173 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-0.00068 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 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13236 0.85945 0.94434 0.91918 1.21322 0.98118 1.24077 0.44704 0.26388 0.45759 1.13239 0.85940 0.94928 0.91599 1.31214 1.10135 1.01420 0.49742 0.32344 0.31860 1.13275 0.85883 0.99013 0.93051 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0.15367 0.10505 0.24198 1.17436 0.81381 0.75620 0.43540 0.79475 0.92441 0.85183 -0.09163 -0.09315 0.22577 1.17436 0.81395 0.75140 0.57280 0.97539 0.90118 0.74367 0.17803 0.08456 0.22928 1.17438 0.81392 0.75173 0.58168 0.92201 0.94664 0.74148 0.12808 0.18594 0.24118 1.17438 0.81397 0.75236 0.57386 0.91781 0.94290 0.75215 0.09255 0.18884 0.24390 1.17438 0.81396 0.75454 0.59760 0.96648 0.91718 0.73122 0.15160 0.10563 0.21457 1.17440 0.81412 0.75420 0.53840 0.94088 0.91821 0.74985 0.09620 0.01771 0.24118 0.50961 0.24548 0.51610 0.28044 0.51020 0.20166 0.51510 0.24058 0.50710 0.18484 0.51468 0.24210 0.51524 0.23523 0.50581 0.20458 0.51539 0.25077 0.48497 0.15306 0.47672 0.16040 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 O O O O N 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 -0.459002 -0.424207 -0.210290 -0.218180 0.020934 -0.346453 -0.327248 0.055083 0.010239 0.309379 0.431747 0.294524 0.474937 -0.383232 -0.429754 0.208252 -0.424607 -0.487059 -0.452729 -0.427141 -0.245151 0.244907 0.203469 0.288134 0.244325 0.308058 0.243229 0.249528 0.289611 0.233843 0.361973 0.362883 0.00000 -2.58770624e+00 -8.13441050e-01 1.25351968e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5773 -2.0676 3.1861 7.5952 -135.6055 -98.8226 -124.2819 -1.6217 -5.6097 -5.8682 -16.0355 20.7474 -4.7119 -1.6217 -5.6097 -5.8682 -182.2271 -8.0336 3.9746 -45.4643 -21.9273 28.0731 20.0152 -8.5678 16.1057 15.9796 -5187.9459 -2171.7490 -256.9114 -88.6963 17.9448 88.3886 -54.0124 0.6588 -8.2685 -1078.6195 -854.3056 -467.1117 -32.7663 -25.7450 34.5331 0 -970.6727623 4.241E-9 2.343E-5 -11.9220032,15.4251638,-3.5031607,-1.205727,-4.1706891,-4.3628387 C01 [X(C16H11N1O4)] -2.5877062 -0.8134411 1.2535197 @ -0.000006134 0.000035577 0.000014849 0.000031969 -0.000019612 -0.000010724 -0.000015303 -0.000057002 -0.000006290 -0.000027850 0.000014422 0.000023447 0.000020704 -0.000007763 -0.000018444 -0.000025627 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270.17549999999983 AuxInfo=1/0/N:21,19,15,18,17,14,20,13,12,11,10,16,9,8,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s8;s6s8;s7s9;s8;s9;s10;s11;s5s12;s12;s13s17;s13;s14s16;s15s19;s6;s7;s14;s15;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000150328 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,15,18,17,14,20,13,12,11,10,16,9,8,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s8;s6s8;s7s9;s8;s9;s10;s11;s5s12;s12;s13s17;s13;s14s16;s15s19;s6;s7;s14;s15;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31692.inp" -scrdir="/scratch/" chk=000150328-Freq.chk nprocshared=8 mem=21GB #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 000150328 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000029 0.045630 0.006535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.584999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1601.8439890566 232 548 232 73 73 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 32 32 32 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,15,18,17,14,20,13,12,11,10,16,9,8,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s8;s6s8;s7s9;s8;s9;s10;s11;s5s12;s12;s13s17;s13;s14s16;s15s19;s6;s7;s14;s15;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783363 0.000000 6.850133 7.550611 0.000000 7.443241 7.478959 2.265667 0.000000 6.461375 6.828038 1.294676 1.293983 0.000000 1.477906 2.463179 6.452681 6.631256 5.820429 0.000000 2.466222 1.472983 7.439743 7.275123 6.647822 1.542353 0.000000 3.738041 3.473887 4.844909 4.373701 3.864850 2.539215 2.935285 0.000000 4.261484 3.239036 6.185739 5.360374 5.099619 2.882755 2.544861 1.458733 0.000000 2.430927 3.079663 4.980183 5.141176 4.308808 1.519542 2.547123 1.430698 2.493500 0.000000 3.803269 2.420775 7.353202 6.732862 6.359681 2.520952 1.515878 2.519263 1.431777 2.908907 0.000000 4.920124 4.747063 3.725815 2.936576 2.585240 3.872903 4.371331 1.447985 2.519587 2.499401 3.831882 0.000000 5.696214 4.443222 6.580291 5.266802 5.356696 4.303863 3.853592 2.502678 1.435076 3.799810 2.469548 2.900777 0.000000 2.767149 4.068703 4.094305 4.845359 3.757998 2.538374 3.787569 2.459161 3.781546 1.401963 4.303379 2.879329 4.960996 0.000000 4.970951 3.253783 8.614224 7.772221 7.549267 3.779822 2.532649 3.796864 2.455692 4.307684 1.401980 4.972915 2.831289 5.704453 0.000000 5.045508 5.422516 2.386234 2.412189 1.488966 4.338234 5.174464 2.461700 3.809449 2.824813 4.974870 1.444403 4.343105 2.444600 6.232128 0.000000 6.197926 5.608976 4.394870 2.808330 3.106680 5.010085 5.215958 2.484017 2.864242 3.801302 4.292237 1.449454 2.472385 4.326163 5.125618 2.570342 0.000000 6.497562 5.488301 5.775039 4.127696 4.489630 5.162984 5.009074 2.847178 2.471630 4.274745 3.776322 2.468219 1.440208 5.139893 4.270052 3.819192 1.384379 0.000000 6.534838 4.943293 7.997438 6.581727 6.760632 5.146333 4.350329 3.808636 2.476748 4.967429 2.837775 4.329118 1.428646 6.232917 2.442414 5.771105 3.777238 2.505532 0.000000 4.170565 5.139258 2.685265 3.629574 2.438727 3.831483 4.943599 2.834692 4.292112 2.436489 5.159871 2.489816 5.177240 1.410546 6.529813 1.406645 3.845437 4.956311 6.568043 0.000000 6.238336 4.470754 8.904347 7.714414 7.729168 4.940940 3.846118 4.309005 2.850395 5.171320 2.457349 5.180872 2.455026 6.542697 1.423692 6.574336 4.925879 3.780321 1.399537 7.142115 0.000000 2.133974 3.407533 6.814273 6.942391 6.173098 1.113635 2.166080 2.972775 3.193099 2.145304 2.841735 4.234194 4.492816 3.064982 3.934509 4.732334 5.276027 5.359595 5.253747 4.279013 5.026736 0.000000 2.784819 2.118525 8.451456 8.320461 7.684620 2.172706 1.113353 3.954826 3.429220 3.486832 2.168133 5.402186 4.621794 4.657134 2.678164 6.202469 6.200701 5.881657 4.869404 5.899331 4.089328 2.420019 0.000000 2.382231 4.312814 4.719014 5.788278 4.618981 2.734561 4.100447 3.443593 4.647949 2.157105 4.923509 3.971421 5.919375 1.092179 6.304443 3.437206 5.417669 6.199650 7.122853 2.180940 7.287012 3.225618 4.805503 0.000000 5.103067 3.350869 9.510043 8.793149 8.498289 4.123031 2.728564 4.677439 3.445654 4.946937 2.160961 5.944679 3.926774 6.318830 1.095983 7.131792 6.193781 5.364818 3.432966 7.284779 2.186814 4.254019 2.452022 6.774624 0.000000 7.100807 6.607214 4.052844 2.065993 2.782890 5.983845 6.274678 3.465920 3.952291 4.678989 5.379382 2.189104 3.456838 4.971067 6.184706 2.812778 1.088207 2.149938 4.652874 4.209561 5.889316 6.237925 7.272824 6.051320 7.260205 0.000000 7.576932 6.439360 6.442971 4.537206 5.149497 6.223646 5.979883 3.943352 3.458237 5.370072 4.650154 3.458657 2.185853 6.211821 4.900392 4.712612 2.147188 1.096356 2.724083 5.938562 4.117227 6.373921 6.796545 7.279434 5.979076 2.472825 0.000000 7.609375 5.987908 8.481089 6.834302 7.204869 6.210377 5.445337 4.681787 3.463922 5.933502 3.933621 4.953842 2.181772 7.137480 3.441619 6.388742 4.110206 2.730009 1.096018 7.329918 2.172302 6.284998 5.949315 8.075562 4.345691 4.800370 2.488568 0.000000 4.812758 6.021708 2.264348 3.872691 2.580280 4.719201 5.909239 3.926608 5.383748 3.432745 6.226606 3.465240 6.240777 2.185134 7.605485 2.153408 4.720155 5.922944 7.641972 1.092276 8.233393 5.141324 6.828247 2.532861 8.333881 4.903909 6.855372 8.376735 0.000000 7.148908 5.282994 9.971394 8.703818 8.779855 5.902525 4.716029 5.403778 3.945157 6.237680 3.443418 6.250427 3.450186 7.618351 2.185412 7.655271 5.901016 4.671238 2.169567 8.236839 1.094853 5.939531 4.780377 8.333895 2.514151 6.813387 4.825122 2.510126 9.328090 0.000000 0.990263 3.270450 7.733618 8.332093 7.357069 2.034431 2.798774 4.519474 4.869646 3.268604 4.204099 5.762474 6.287798 3.648527 5.203770 5.938245 6.994368 7.195244 6.992116 5.057180 6.538772 2.295864 2.715924 3.168096 5.159896 7.926583 8.254164 8.079100 5.662972 7.365858 0.000000 2.195471 0.997401 7.440393 7.667286 6.873398 2.427352 1.996270 3.835647 3.927720 3.088558 3.234830 5.053377 5.226452 3.788230 4.174810 5.478911 6.095792 6.163759 5.852992 4.948218 5.427028 3.444792 2.508345 3.799124 4.217074 7.045778 7.166141 6.905162 5.709317 6.252973 2.713839 0.000000 C16H11NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,15,18,17,14,20,13,12,11,10,16,9,8,7,6,5,2,1,3,4/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32OOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;;s8;s6s8;s7s9;s8;s9;s10;s11;s5s12;s12;s13s17;s13;s14s16;s15s19;s6;s7;s14;s15;s17;s18;s19;s20;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4940006 0.2646338 0.1789118 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= 11026 NPrTT= 57765 LenC2= 9866 LenP2D= 32825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.79D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -970.254120181153 -970.274924094092 -0.020803912939 -968.112937553499 2.161986540593 -970.340246090717 -2.227308537218 -970.547622894824 -0.207376804107 -970.232554415870 0.315068478954 -970.611506242959 -0.378951827090 -970.669138930855 -0.057632687895 -970.671551663389 -0.002412732535 -970.672902227415 -0.001350564026 -970.672934381390 -0.000032153975 -970.672937515285 -0.000003133895 -970.672797376636 0.000140138650 -970.672796567602 0.000000809033 -970.672797458916 -0.000000891314 -970.672796744882 0.000000714035 -970.672797974586 -0.000001229705 -970.672798047730 -0.000000073144 -970.672798048031 -0.000000000300 -970.672798048096 -0.000000000066 -970.672798048124 -0.000000000028 -970.672798048 21 9.661740500902e+02 -5.469617242172e+03 1.930926404977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778172. IVT= 183714 IEndB= 183714 NGot= 2818572288 MDV= 2453118669 LenX= 2453118669 LenY= 2453064404 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604082. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.17D-14 1.01D-09 XBig12= 1.23D+03 2.18D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.17D-14 1.01D-09 XBig12= 5.91D+02 6.60D+00. 96 vectors produced by pass 2 Test12= 1.17D-14 1.01D-09 XBig12= 1.97D+00 9.67D-02. 96 vectors produced by pass 3 Test12= 1.17D-14 1.01D-09 XBig12= 1.67D-03 3.41D-03. 86 vectors produced by pass 4 Test12= 1.17D-14 1.01D-09 XBig12= 3.43D-07 5.59D-05. 21 vectors produced by pass 5 Test12= 1.17D-14 1.01D-09 XBig12= 3.67D-11 6.78D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.01D-09 XBig12= 9.53D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.493 23.033 239.522 7.401 -3.774 86.846 687.250 74.326 581.382 24.780 -10.670 144.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2243.800S Sun Sep 3 00:34:56 2017 -18.80383 -18.79389 -18.79211 -18.76503 -14.20658 -9.99074 -9.97680 -9.97559 -9.95307 -9.94758 -9.94557 -9.93834 -9.93520 -9.93474 -9.93375 -9.92761 -9.92504 -9.92493 -9.92478 -9.92444 -9.91730 -1.10289 -0.97461 -0.94537 -0.93190 -0.83452 -0.80268 -0.76924 -0.75546 -0.72602 -0.69700 -0.69005 -0.67999 -0.63531 -0.59388 -0.59119 -0.58198 -0.56005 -0.51558 -0.50398 -0.50220 -0.49007 -0.47338 -0.47210 -0.46238 -0.45353 -0.44802 -0.43821 -0.42277 -0.41766 -0.40845 -0.40047 -0.39767 -0.37985 -0.37634 -0.36527 -0.35601 -0.34548 -0.34141 -0.32780 -0.31537 -0.31020 -0.29882 -0.29220 -0.28017 -0.27187 -0.26282 -0.25505 -0.25061 -0.23095 -0.22917 -0.22363 -0.21590 -0.13697 -0.08987 -0.07855 -0.05213 -0.02335 0.00679 0.01053 0.05906 0.05930 0.06734 0.08242 0.09407 0.10307 0.10748 0.11344 0.11663 0.12345 0.12446 0.13769 0.13987 0.15215 0.15517 0.16101 0.17525 0.17736 0.18124 0.19409 0.20104 0.20451 0.21623 0.23048 0.23591 0.24143 0.24502 0.25018 0.26044 0.26111 0.26888 0.27298 0.29199 0.29469 0.30063 0.30712 0.31133 0.31393 0.31807 0.32971 0.33347 0.33530 0.33912 0.34230 0.35183 0.36469 0.37320 0.37477 0.37918 0.38243 0.38393 0.38552 0.39095 0.39818 0.40989 0.42072 0.43118 0.44105 0.45087 0.46253 0.47197 0.48727 0.48978 0.49638 0.49846 0.51186 0.52842 0.54307 0.55134 0.56176 0.56852 0.57355 0.58679 0.59461 0.60206 0.61321 0.61835 0.62884 0.63419 0.64098 0.66920 0.68209 0.68642 0.69140 0.70462 0.73753 0.74258 0.75768 0.76518 0.78618 0.79994 0.80766 0.81687 0.83542 0.87037 0.87939 0.90669 0.91763 0.92700 0.93583 0.94694 0.95289 0.96567 0.98473 0.99155 1.00476 1.00974 1.02704 1.04487 1.06024 1.09061 1.11628 1.14036 1.16782 1.17895 1.19604 1.21328 1.23956 1.24880 1.26724 1.27219 1.30728 1.34759 1.38471 1.41499 1.43359 1.46795 1.58379 1.72016 1.74241 1.77799 22.23495 22.46239 22.50411 22.52652 22.58328 22.58462 22.60523 22.61244 22.64571 22.67996 22.69169 22.70489 22.74473 22.76394 22.77820 22.80042 31.34959 41.46160 41.48323 41.52293 41.56783 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 O O O O N 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 -0.459012 -0.424209 -0.210290 -0.218185 0.020936 -0.346375 -0.327255 0.055182 0.010244 0.309285 0.431711 0.294503 0.474927 -0.383256 -0.429771 0.208267 -0.424601 -0.487072 -0.452739 -0.427115 -0.245160 0.244907 0.203463 0.288149 0.244320 0.308063 0.243231 0.249530 0.289618 0.233845 0.361973 0.362887 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 O O O O N C C C C C C C C C C C C C C C C -0.097039 -0.061322 -0.210290 -0.218185 0.020936 -0.101468 -0.123792 0.055182 0.010244 0.309285 0.431711 0.294503 0.474927 -0.095107 -0.185452 0.208267 -0.116538 -0.243841 -0.203209 -0.137498 -0.011315 0.00000 -2.61330412e+00 7.51599406e-01 -1.23894547e+00 3.06493498e+02 2.30333773e+01 2.39521893e+02 7.40076762e+00 -3.77424948e+00 8.68460643e+01 -26.3846 -6.3178 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