Gaussian 09 GINC-KIMIK2065 CBGUSER 000141317 EM64L-G09RevD.01 14-Jul-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 230.15469999999988 0 1 AuxInfo=1/0/N:18,16,17,10,9,14,15,8,7,13,6,5,12,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,16.1,18.1/rA:35OO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s2s6;s3s4;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10133.inp" -scrdir="/scratch/" chk=000141317.chk nprocshared=4 mem=3GB #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 000141317 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 16 16 16 14 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 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 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 2 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 11 30 11 12 5 12 29 6 7 19 8 11 20 9 21 22 10 23 24 10 25 26 27 28 13 14 15 16 31 17 32 18 33 18 34 35 1.3556 0.981 1.2221 1.2283 1.4473 1.3847 1.014 1.5372 1.5341 1.0977 1.5303 1.5001 1.0993 1.5302 1.0967 1.0976 1.5267 1.0973 1.0971 1.5261 1.0969 1.0959 1.0971 1.0959 1.4856 1.3795 1.3794 1.3949 1.0859 1.395 1.085 1.3947 1.0861 1.3949 1.0862 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|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 11 5 5 12 4 4 4 6 6 7 5 5 5 8 8 11 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 1 1 2 3 3 4 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 4 4 4 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 9 9 9 10 10 10 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 30 12 29 29 6 7 19 7 19 19 8 11 20 11 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 2 6 6 4 13 13 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 111.9229 122.3328 117.0442 120.1479 112.249 110.5849 107.0538 110.6814 108.8709 107.1894 112.2543 111.1732 108.9022 110.4264 107.312 106.5193 112.7471 110.6756 108.7929 109.2535 108.4998 106.6644 111.1555 110.0414 110.9729 108.9987 109.4041 106.1252 112.038 109.4902 109.5325 109.3157 109.5856 106.7349 111.9559 109.3255 109.6632 109.2787 109.6416 106.8401 124.2683 110.6748 125.0568 124.9721 119.2454 115.7727 118.8631 118.8697 122.2673 118.8683 122.0477 119.0833 118.8557 123.4053 117.7026 119.9997 120.0109 119.9894 120.0068 120.0309 119.9605 120.0022 120.0011 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 12 12 12 29 29 29 5 5 29 29 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 11 11 11 20 20 20 5 5 8 8 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 3 3 4 4 12 12 15 15 12 12 14 14 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 34 1 1 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 11 11 5 5 5 5 5 5 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 6 6 7 19 6 7 19 3 13 3 13 8 11 20 8 11 20 8 11 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 2 1 2 1 2 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 0.1331 -179.9801 -148.6077 87.25 -29.2001 39.2984 -84.8439 158.706 0.0129 -178.8385 171.8683 -6.9831 -69.9924 54.2634 171.3242 54.0962 178.352 -64.5872 171.6683 -64.0759 52.9849 72.4301 -50.2808 -167.1647 -52.6061 -175.317 67.7991 -171.2039 66.0852 -50.7987 -55.382 -176.2285 66.6134 179.9489 59.1024 -58.0557 64.2338 -56.6127 -173.7708 57.7248 -122.3895 -176.9907 2.895 -60.7805 119.1052 52.661 -68.7924 174.4859 176.1642 54.7107 -62.0109 -67.9122 170.6344 53.9127 54.5365 -66.7028 176.4685 175.9946 54.7552 -62.0734 -68.3662 170.3944 53.5658 -53.2719 67.9945 -175.2163 68.2818 -170.4519 -53.6626 -175.0664 -53.8001 62.9892 -25.8923 154.0838 153.029 -26.9949 179.9857 -0.3368 0.0105 179.6879 -179.9778 -2.2263 -0.0025 177.749 -0.0105 179.9448 -179.6977 0.2576 -0.0054 179.5058 -177.8854 1.6258 0.0028 -179.8991 -179.9524 0.1456 0.0052 179.9071 -179.5063 0.3956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9187 LenP2D= 30098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.34D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00321 0.00552 0.00580 0.00690 0.00913 0.01369 0.01892 0.01946 0.02013 0.02149 0.02157 0.02158 0.02159 0.02166 0.02193 0.02245 0.02280 0.02287 0.02410 0.03787 0.03962 0.04124 0.04221 0.04423 0.04601 0.04718 0.04849 0.04910 0.05383 0.05539 0.05670 0.05986 0.06380 0.07028 0.08059 0.08113 0.08178 0.08239 0.08453 0.09475 0.12060 0.12929 0.14155 0.15012 0.15560 0.15977 0.15987 0.16000 0.16025 0.16222 0.16884 0.19393 0.20895 0.22002 0.22012 0.22236 0.23546 0.24454 0.24926 0.25456 0.26671 0.27526 0.28116 0.28870 0.29042 0.29590 0.29868 0.30082 0.33471 0.33618 0.33905 0.33962 0.33983 0.34013 0.34029 0.34079 0.34104 0.34144 0.34433 0.34891 0.35264 0.35272 0.35279 0.35414 0.35860 0.38855 0.42453 0.43267 0.45608 0.45933 0.46533 0.48512 0.49060 0.50308 0.50703 0.51482 0.85733 0.92491 RFO step: Lambda=-6.83717947D-08. 1 2 0.00077785 0.00000071 0.00000055 0.00000035 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 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 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 2.63579 1.88384 2.37652 2.41049 2.79343 2.61280 1.93292 2.96265 2.93402 2.09473 2.94398 2.86647 2.08643 2.91594 2.08511 2.09660 2.92002 2.09134 2.09227 2.92127 2.09432 2.09047 2.09693 2.09137 2.85257 2.67984 2.68492 2.66462 2.06921 2.66935 2.07357 2.67472 2.07037 2.67256 2.07037 2.07081 1.91318 2.12408 2.05676 2.08768 1.91721 1.96388 1.87532 1.91786 1.90817 1.87998 1.95682 1.92903 1.86023 1.92113 1.90531 1.88906 1.96401 1.87962 1.88385 1.94608 1.91511 1.87173 1.94323 1.90276 1.91458 1.92573 1.91739 1.85817 1.93720 1.90825 1.91553 1.91272 1.92404 1.86464 1.94189 1.91124 1.90807 1.90842 1.92910 1.86342 2.12397 1.96800 2.19120 2.12531 2.12691 2.03096 2.04872 2.15166 2.08236 2.10258 2.05947 2.12108 2.09658 2.11363 2.07220 2.09538 2.09284 2.09496 2.09872 2.08939 2.09504 2.09056 2.09717 2.09541 0.02010 -3.11376 -2.86693 1.27365 -0.79281 0.09068 -2.05193 2.16480 -0.14453 3.00195 -3.09896 0.04752 -1.23662 0.91383 2.96276 0.93293 3.08339 -1.15087 2.99277 -1.13996 0.90897 1.18824 -0.96356 -2.97918 -0.95400 -3.10581 1.16176 -3.03122 1.10016 -0.91546 -0.95112 -3.07972 1.17501 -3.10601 1.04857 -0.97989 1.10605 -1.02255 -3.05101 1.84079 -1.29272 -2.27138 0.87830 -0.19031 2.95937 0.98577 -1.12632 3.11692 3.10001 0.98792 -1.05203 -1.11205 3.05905 1.01911 0.96425 -1.14747 3.09981 3.07948 0.96776 -1.06814 -1.16025 3.01121 0.97531 -0.97772 1.13565 -3.10108 1.13174 -3.03808 -0.99163 -3.10390 -0.99053 1.05591 -0.34922 2.76020 2.78747 -0.38628 3.13133 0.00068 0.02057 -3.11008 -3.12400 -0.02518 -0.01516 3.08365 -0.00997 3.13529 3.12029 -0.01764 -0.00080 3.13087 -3.10062 0.03105 -0.00618 -3.13737 3.13174 0.00054 0.01154 -3.14044 -3.12010 0.01111 0.00001 0.00001 -0.00001 0.00001 -0.00009 0.00002 -0.00004 0.00006 0.00004 0.00000 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 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 -0.00004 -0.00003 -0.00003 0.00000 0.00001 -0.00005 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00014 0.00015 0.00000 0.00002 -0.00006 0.00008 -0.00003 -0.00001 0.00005 -0.00002 0.00000 0.00003 -0.00006 -0.00001 0.00005 0.00005 0.00000 -0.00005 -0.00005 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00005 0.00001 -0.00001 -0.00007 0.00008 -0.00010 0.00012 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00012 -0.00014 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-0.00011 -0.00008 -0.00020 -0.00012 0.00019 0.00008 0.00025 0.00035 0.00025 0.00042 0.00011 0.00001 0.00018 -0.00130 -0.00084 -0.00135 -0.00090 -0.00093 -0.00047 0.00009 0.00001 0.00001 0.00017 0.00008 0.00008 0.00017 0.00009 0.00008 -0.00020 -0.00023 -0.00018 -0.00007 -0.00010 -0.00005 -0.00022 -0.00025 -0.00020 0.00015 0.00014 0.00019 0.00016 0.00016 0.00021 0.00022 0.00022 0.00027 0.00033 0.00052 0.00038 0.00057 0.00024 0.00017 0.00006 -0.00001 -0.00028 -0.00039 -0.00009 -0.00020 0.00002 0.00006 0.00009 0.00012 0.00005 0.00007 0.00016 0.00017 -0.00006 -0.00006 -0.00009 -0.00010 0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00003 -0.00012 0.00000 -0.00007 0.00022 0.00007 -0.00001 -0.00023 0.00002 0.00006 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00012 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00013 -0.00005 -0.00001 -0.00027 0.00021 -0.00001 -0.00003 -0.00004 0.00014 0.00010 -0.00017 -0.00026 0.00002 0.00028 0.00002 0.00010 0.00004 -0.00008 0.00002 -0.00006 -0.00003 0.00015 0.00004 -0.00003 -0.00002 -0.00003 -0.00011 -0.00004 0.00002 -0.00003 0.00009 -0.00004 0.00000 0.00004 -0.00002 -0.00007 0.00004 0.00000 0.00001 0.00007 -0.00004 -0.00003 0.00004 -0.00010 0.00007 -0.00017 0.00022 -0.00004 0.00003 -0.00009 0.00007 0.00003 0.00007 -0.00011 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00017 0.00026 -0.00112 -0.00103 -0.00132 -0.00070 -0.00062 -0.00091 0.00056 0.00046 0.00014 0.00004 -0.00039 -0.00041 -0.00062 -0.00032 -0.00035 -0.00056 -0.00020 -0.00023 -0.00044 -0.00006 -0.00017 -0.00012 0.00016 0.00005 0.00010 0.00015 0.00003 0.00008 0.00026 0.00016 0.00029 0.00039 0.00030 0.00043 0.00019 0.00009 0.00022 -0.00229 -0.00184 -0.00227 -0.00182 -0.00190 -0.00146 0.00001 -0.00009 -0.00009 0.00015 0.00005 0.00006 0.00008 -0.00002 -0.00001 -0.00011 -0.00017 -0.00013 0.00003 -0.00003 0.00001 -0.00014 -0.00020 -0.00016 0.00006 0.00008 0.00012 0.00011 0.00014 0.00018 0.00015 0.00017 0.00021 0.00117 0.00145 0.00127 0.00155 0.00027 0.00015 0.00000 -0.00012 -0.00033 -0.00045 -0.00005 -0.00018 0.00006 0.00008 0.00018 0.00020 0.00005 0.00007 0.00017 0.00018 -0.00006 -0.00005 -0.00008 -0.00007 0.00001 0.00000 -0.00001 -0.00002 2.63581 1.88385 2.37649 2.41052 2.79331 2.61280 1.93285 2.96287 2.93410 2.09472 2.94376 2.86650 2.08649 2.91595 2.08513 2.09659 2.92002 2.09135 2.09228 2.92123 2.09431 2.09048 2.09694 2.09138 2.85269 2.67986 2.68491 2.66461 2.06922 2.66936 2.07358 2.67472 2.07038 2.67255 2.07038 2.07082 1.91312 2.12421 2.05671 2.08767 1.91694 1.96410 1.87531 1.91783 1.90813 1.88012 1.95692 1.92886 1.85997 1.92115 1.90559 1.88909 1.96412 1.87966 1.88377 1.94610 1.91505 1.87170 1.94338 1.90280 1.91455 1.92571 1.91735 1.85806 1.93716 1.90827 1.91550 1.91281 1.92401 1.86465 1.94194 1.91122 1.90800 1.90846 1.92910 1.86343 2.12403 1.96796 2.19116 2.12534 2.12681 2.03103 2.04855 2.15188 2.08232 2.10261 2.05938 2.12115 2.09661 2.11370 2.07209 2.09537 2.09285 2.09495 2.09871 2.08936 2.09507 2.09056 2.09717 2.09541 0.01993 -3.11350 -2.86804 1.27262 -0.79413 0.08998 -2.05254 2.16389 -0.14398 3.00241 -3.09882 0.04756 -1.23701 0.91342 2.96214 0.93261 3.08303 -1.15143 2.99257 -1.14019 0.90854 1.18819 -0.96374 -2.97930 -0.95383 -3.10576 1.16186 -3.03107 1.10019 -0.91537 -0.95085 -3.07955 1.17530 -3.10562 1.04887 -0.97946 1.10623 -1.02247 -3.05079 1.83850 -1.29457 -2.27365 0.87648 -0.19221 2.95791 0.98577 -1.12641 3.11683 3.10015 0.98797 -1.05197 -1.11197 3.05903 1.01910 0.96413 -1.14764 3.09968 3.07951 0.96773 -1.06813 -1.16039 3.01101 0.97515 -0.97766 1.13574 -3.10096 1.13185 -3.03794 -0.99145 -3.10376 -0.99036 1.05612 -0.34805 2.76165 2.78875 -0.38474 3.13159 0.00083 0.02057 -3.11020 -3.12433 -0.02564 -0.01522 3.08348 -0.00991 3.13537 3.12047 -0.01744 -0.00074 3.13094 -3.10045 0.03123 -0.00624 -3.13743 3.13166 0.00047 0.01154 -3.14044 -3.12011 0.01109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000012 0.003883 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.529303e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 11 30 11 12 5 12 29 6 7 19 8 11 20 9 21 22 10 23 24 10 25 26 27 28 13 14 15 16 31 17 32 18 33 18 34 35 1.3948 0.9969 1.2576 1.2756 1.4782 1.3826 1.0229 1.5678 1.5526 1.1085 1.5579 1.5169 1.1041 1.5431 1.1034 1.1095 1.5452 1.1067 1.1072 1.5459 1.1083 1.1062 1.1096 1.1067 1.5095 1.4181 1.4208 1.4101 1.095 1.4126 1.0973 1.4154 1.0956 1.4143 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 5 5 12 4 4 4 6 6 7 5 5 5 8 8 11 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 1 1 2 3 3 4 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 4 4 4 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 9 9 9 10 10 10 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 30 12 29 29 6 7 19 7 19 19 8 11 20 11 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 2 6 6 4 13 13 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 109.6172 121.7006 117.8436 119.6155 109.8478 112.5223 107.4477 109.8853 109.3299 107.7149 112.1175 110.5251 106.5832 110.0725 109.1664 108.2354 112.5298 107.6943 107.9367 111.5023 109.7278 107.2422 111.3389 109.0202 109.6975 110.3362 109.8582 106.4655 110.9932 109.3348 109.7515 109.5907 110.2396 106.8363 111.2623 109.5059 109.3243 109.3446 110.5291 106.7659 121.6942 112.7578 125.5463 121.7712 121.8629 116.3652 117.383 123.2811 119.3106 120.4688 117.999 121.5292 120.1252 121.1023 118.7283 120.0564 119.911 120.0322 120.2476 119.7131 120.0369 119.7804 120.1588 120.0581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 12 12 12 29 29 29 5 5 29 29 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 11 11 11 20 20 20 5 5 8 8 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 3 3 4 4 12 12 15 15 12 12 14 14 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 1 1 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 11 11 5 5 5 5 5 5 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 6 6 7 19 6 7 19 3 13 3 13 8 11 20 8 11 20 8 11 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 2 1 2 1 2 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 1.1518 -178.4053 -164.2628 72.9747 -45.4249 5.1958 -117.5667 124.0337 -8.2811 171.9991 -177.5573 2.7228 -70.8532 52.3587 169.7537 53.4531 176.665 -65.94 171.4733 -65.3149 52.0802 68.0814 -55.2082 -170.6944 -54.6601 -177.9496 66.5641 -173.6761 63.0343 -52.4519 -54.4949 -176.4548 67.3231 -177.9612 60.0789 -56.1433 63.3719 -58.588 -174.8101 105.4692 -74.0676 -130.1404 50.3228 -10.9039 169.5593 56.4802 -64.5336 178.5863 177.6173 56.6035 -60.2766 -63.7155 175.2707 58.3906 55.2472 -65.7455 177.606 176.4414 55.4487 -61.1998 -66.4775 172.5299 55.8813 -56.019 65.0682 -177.6791 64.8439 -174.0689 -56.8162 -177.8405 -56.7534 60.4994 -20.009 158.1479 159.7105 -22.1325 179.4118 0.0389 1.1788 -178.1942 -178.992 -1.4429 -0.8688 176.6803 -0.5712 179.6391 178.7792 -1.0104 -0.0456 179.3859 -177.6525 1.7791 -0.3539 -179.7583 179.4355 0.0311 0.661 -179.9339 -178.7687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,10,9,14,15,8,7,13,6,5,12,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,16.1,18.1/rA:35OO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s2s6;s3s4;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279645 0.000000 4.268623 5.384858 0.000000 3.327927 3.556126 2.318544 0.000000 2.853506 3.492066 2.870955 1.447337 0.000000 2.350303 2.418707 4.265471 2.478385 1.537158 0.000000 4.282097 4.783700 3.482539 2.451435 1.534088 2.526249 0.000000 3.689412 2.771000 5.249430 3.098834 2.546822 1.530277 2.957924 0.000000 5.144961 4.981091 4.654640 3.100668 2.551515 2.952333 1.530183 2.530209 0.000000 4.870214 4.287178 5.606638 3.683681 2.973774 2.521646 2.534359 1.526655 1.526121 0.000000 1.355564 1.222124 4.548036 2.909211 2.505804 1.500144 3.859924 2.488885 4.346860 3.845976 0.000000 3.999287 4.604757 1.228266 1.384680 2.481099 3.729254 3.272349 4.482015 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0.81415 0.72375 0.62893 0.92973 0.86999 0.88181 0.21945 0.10013 0.09635 1.17423 0.81420 0.72176 0.61693 0.92452 0.89486 0.86593 0.25978 0.09566 0.10890 1.17424 0.81426 0.72315 0.60636 0.89740 0.90830 0.87565 0.16685 0.16635 0.09599 1.17424 0.81423 0.72314 0.60763 0.89673 0.86244 0.92246 0.15494 0.05703 0.18944 1.17457 0.81383 0.80823 0.20434 0.73000 0.93550 0.80313 0.18545 0.15296 0.06634 1.17443 0.81397 0.79229 0.20403 0.90383 0.76635 0.86367 0.09773 0.16017 0.07368 1.17428 0.81379 0.75804 0.42068 0.92158 0.86172 0.86653 -0.08021 -0.01328 -0.00023 1.17434 0.81398 0.75446 0.54157 0.91766 0.85248 0.86809 0.04016 0.21727 0.19328 1.17431 0.81398 0.75111 0.54040 0.93908 0.85548 0.85469 0.17099 0.15421 0.13729 1.17438 0.81411 0.75688 0.50974 0.93787 0.83745 0.84979 0.11770 0.14098 0.09126 1.17438 0.81409 0.75572 0.51030 0.91781 0.84638 0.86113 -0.02837 0.20002 0.20063 1.17439 0.81413 0.75842 0.50459 0.93569 0.83267 0.85379 0.11969 0.11570 0.12560 0.51433 0.18348 0.51287 0.22945 0.51619 0.23886 0.51805 0.27777 0.51665 0.24678 0.51902 0.27096 0.51910 0.27158 0.51922 0.26587 0.51898 0.27727 0.51919 0.26891 0.49907 0.18499 0.47772 0.13961 0.51475 0.20902 0.52121 0.23683 0.52029 0.24279 0.52060 0.24380 0.52010 0.24331 -0.8901 -0.1401 2.2213 2.3971 -91.4825 -104.8201 -111.9701 3.6186 6.7573 -6.2534 11.2751 -2.0625 -9.2125 3.6186 6.7573 -6.2534 57.5267 17.2540 11.3465 8.0391 -12.4552 0.0673 2.8065 20.3647 -29.4981 23.8867 -4238.0486 -1233.9309 -892.9633 -70.6991 76.5231 -36.7606 -90.8919 29.7359 -19.7784 -1000.8859 -916.8007 -324.0791 35.3573 60.4898 6.4801 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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,10,9,14,15,8,7,13,6,5,12,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,16.1,18.1/rA:35OO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s2s6;s3s4;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317364 0.000000 5.608703 5.014883 0.000000 4.009683 2.929441 2.322930 0.000000 3.407246 3.194517 2.841342 1.478217 0.000000 2.425543 2.469915 4.355363 2.493332 1.567766 0.000000 4.717088 4.591652 3.173361 2.520714 1.552619 2.554293 0.000000 3.596657 3.003251 5.191952 3.123350 2.593083 1.557889 2.983375 0.000000 5.407401 4.888680 4.230930 3.128499 2.574408 2.990160 1.543051 2.551439 0.000000 4.856290 4.469354 5.358769 3.725798 3.016516 2.562541 2.545556 1.545209 1.545868 0.000000 1.394800 1.257598 4.835223 2.882101 2.535035 1.516873 3.898186 2.519922 4.379720 3.895335 0.000000 5.051387 4.016345 1.275575 1.382635 2.498960 3.793309 3.207787 4.478116 3.974455 4.893930 4.078928 0.000000 5.901944 4.419594 2.436932 2.458467 3.845454 4.898023 4.608187 5.390764 5.107648 5.946115 4.871508 1.509517 0.000000 7.243572 5.834409 2.869412 3.708302 4.989089 6.194548 5.498150 6.661968 5.998384 7.034832 6.259496 2.501764 1.418112 0.000000 5.719821 3.872300 3.708067 2.940745 4.381582 5.035863 5.384235 5.395063 5.701137 6.230189 4.658947 2.578977 1.420797 2.449984 0.000000 8.240302 6.629679 4.269964 4.892289 6.262133 7.342899 6.833018 7.712444 7.206861 8.168035 7.245312 3.811249 2.455031 1.410054 2.828860 0.000000 6.939834 4.992440 4.872675 4.341155 5.791579 6.398257 6.744201 6.652760 6.965281 7.490530 5.919384 3.862463 2.455308 2.824076 1.412559 2.447837 0.000000 8.112182 6.279025 5.102134 5.149299 6.602141 7.432911 7.373422 7.710647 7.631658 8.370302 7.104096 4.346120 2.838069 2.447611 2.451143 1.415399 1.414257 0.000000 3.289315 3.593661 2.683115 2.096776 1.108484 2.199342 2.164885 3.538308 3.506306 3.980874 2.820418 2.681967 4.079430 5.129742 4.713630 6.434884 6.108945 6.853435 0.000000 2.423716 3.314109 4.930648 3.411116 2.159851 1.104089 2.793664 2.185282 3.374089 2.824394 2.137302 4.597539 5.826331 7.071038 6.056508 8.279320 7.433889 8.440270 2.432073 0.000000 5.494542 5.262255 2.510029 2.711934 2.160897 3.498353 1.103391 3.986503 2.201502 3.514849 4.685811 2.891083 4.289007 4.934106 5.307638 6.308363 6.606564 7.035350 2.482973 3.784439 0.000000 4.757649 5.133133 3.918741 3.446387 2.168538 2.818313 1.109474 3.382353 2.183507 2.818943 4.218348 4.132229 5.591986 6.468815 6.365266 7.832056 7.749054 8.396686 2.418809 2.602979 1.781609 0.000000 3.585117 3.236104 6.228484 4.110259 3.540029 2.185305 3.977986 1.106691 3.512632 2.191125 2.754447 5.487500 6.331676 7.647843 6.175589 8.640442 7.373315 8.522289 4.358291 2.499619 5.025467 4.191349 0.000000 4.027655 2.729416 5.084469 2.864337 2.895835 2.194450 3.421919 1.107180 2.849946 2.185367 2.733563 4.165586 4.807194 6.080439 4.642010 7.003121 5.802677 6.885834 3.916366 3.098368 4.251732 4.087020 1.773474 0.000000 5.761637 4.790113 4.011542 2.840892 2.852204 3.399198 2.177533 2.832871 1.108265 2.183311 4.562990 3.558383 4.444113 5.279519 4.989468 6.389614 6.156347 6.772361 3.861219 4.055079 2.514398 3.095163 3.848620 2.683535 0.000000 6.388072 5.990490 4.837514 4.118940 3.526356 3.994526 2.181389 3.511811 1.106229 2.190124 5.436279 4.781909 5.914988 6.641328 6.623599 7.854554 7.843568 8.392804 4.327666 4.199523 2.542944 2.507065 4.355047 3.855840 1.778252 0.000000 4.926298 5.041158 5.898175 4.449240 3.427037 2.848874 2.825304 2.182666 2.181158 1.109646 4.239275 5.599285 6.785329 7.869053 7.132347 9.067937 8.440618 9.323927 4.190954 2.662213 3.839174 2.645225 2.496244 3.096903 3.095549 2.500832 0.000000 5.711045 5.086295 6.185330 4.501820 4.020705 3.516630 3.509618 2.178133 2.194179 1.106707 4.691498 5.636451 6.525301 7.570206 6.708605 8.605670 7.863456 8.737609 5.035526 3.833522 4.366336 3.833919 2.528860 2.487546 2.509069 2.541448 1.778936 0.000000 3.890451 2.269551 3.232008 1.022858 2.154938 2.554888 3.252915 2.885162 3.502755 3.779792 2.600491 2.087028 2.600597 3.970352 2.563922 4.946418 3.911041 4.925251 2.871107 3.621918 3.607121 4.165736 3.752180 2.333899 3.073214 4.560124 4.617552 4.401301 0.000000 0.996886 2.393886 6.116970 4.539534 4.187218 3.290809 5.590442 4.347628 6.263034 5.710965 1.967967 5.480592 6.128434 7.467021 5.762499 8.341498 6.858156 8.079369 4.028896 3.410380 6.308127 5.703707 4.263826 4.608620 6.512908 7.279742 5.851614 6.503131 4.292979 0.000000 7.612000 6.445331 2.517850 3.982609 5.053119 6.427570 5.324198 6.958904 5.934163 7.138173 6.685369 2.652871 2.160546 1.094978 3.430571 2.191351 3.918566 3.450027 5.098424 7.198836 4.575929 6.224964 8.002288 6.505127 5.305850 6.439726 7.891125 7.722059 4.476976 7.932617 0.000000 4.836448 2.848188 4.057684 2.683386 3.995998 4.338136 5.177215 4.687988 5.454975 5.726073 3.763086 2.834491 2.198495 3.453095 1.097287 3.925270 2.165498 3.435518 4.385897 5.373844 5.323136 6.094410 5.350418 3.938417 4.846461 6.469438 6.597954 6.213731 2.024080 4.830012 4.345214 0.000000 9.263319 7.711151 4.924792 5.843751 7.159334 8.322919 7.605209 8.692006 7.985787 9.046099 8.289013 4.676175 3.446064 2.174689 3.924449 1.095595 3.441397 2.180802 7.288352 9.229076 6.970627 8.584587 9.649217 8.000173 7.163050 8.538469 9.933606 9.467176 5.974656 9.377908 2.529084 5.020758 0.000000 7.120622 5.064807 5.833372 5.011502 6.417284 6.798406 7.464508 6.967679 7.599047 7.940111 6.138970 4.749819 3.446162 3.919568 2.174810 3.441548 1.095595 2.179823 6.770170 7.847014 7.446436 8.450582 7.556644 6.061438 6.795054 8.524520 8.900504 8.245948 4.406608 6.916981 5.013916 2.483217 4.348099 0.000000 9.059436 7.170208 6.172799 6.223186 7.682265 8.463028 8.453920 8.688633 8.658130 9.368317 8.068270 5.441805 3.933895 3.440993 3.443438 2.182352 2.180243 1.095826 7.936633 9.483837 8.112656 9.484841 9.460137 7.816764 7.762327 9.403922 10.345480 9.679074 5.943052 8.960174 4.360132 4.336009 2.514272 2.511562 0.000000 0.6625783 0.2479516 0.2130438 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9140 LenP2D= 29805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.00D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -822.664457948334 -822.610733080107 0.053724868227 -822.923715280847 -0.312982200739 -822.950458695082 -0.026743414235 -823.076575173681 -0.126116478599 -823.079830814781 -0.003255641101 -823.080140997865 -0.000310183084 -823.080228729266 -0.000087731401 -823.080241035322 -0.000012306056 -823.080218655801 0.000022379521 -823.080218090994 0.000000564807 -823.080219163228 -0.000001072234 -823.080219211116 -0.000000047888 -823.080219274757 -0.000000063641 -823.080219276918 -0.000000002161 -823.080219276993 -0.000000000075 -823.080219276988 0.000000000005 -823.080219276982 0.000000000005 -823.080219277 18 8.202923821421e+02 -4.577791997589e+03 1.605959016260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.50206146e-01 -5.51046519e-02 8.73927700e-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 8 8 8 7 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 0.000711926 0.000193792 -0.028722776 0.006701759 0.035638310 0.030669591 -0.012291370 -0.021893578 -0.057686318 0.002320064 0.006815030 0.002506714 -0.005668132 -0.010838948 -0.017225496 -0.002913679 -0.001825817 0.008883141 -0.006184309 -0.007330609 0.002023217 -0.004161154 -0.001352280 0.004563001 0.001081434 -0.002687261 0.001026307 -0.001600671 -0.001879404 0.001732300 -0.005772460 -0.027787988 -0.005021682 0.005033213 0.012223487 0.039802117 -0.033992638 -0.003590261 -0.005670788 0.021361943 -0.011792720 -0.007388263 0.008082690 0.017437459 0.021086083 0.009484952 -0.006055229 -0.004238306 0.000792266 0.009561885 0.010206031 0.011341268 0.003255036 0.007113025 0.002196486 0.002450268 -0.004260950 -0.002661669 -0.004213496 -0.006648201 0.005107774 0.000130986 -0.004573145 -0.005951651 -0.001076038 -0.005214326 -0.001661738 0.005440771 0.001422018 0.005473337 0.003452892 0.003582231 0.006863647 -0.000025390 0.004594533 -0.000708674 -0.006902632 0.000882620 -0.007389449 -0.001572328 -0.003352020 -0.002104734 -0.000960994 0.006722044 0.004057186 0.000344381 0.004958394 0.003577107 0.011372650 -0.001716466 -0.005619206 -0.001948358 -0.005207450 -0.007134255 0.002410060 -0.001110359 0.005508548 -0.003095213 -0.001616345 0.000424949 0.004593338 0.004712646 0.005695236 0.001508201 0.003166878 0.057686318 0.011769707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.099641232916 -823.099797528326 -0.000156295410 -823.099796902124 0.000000626202 -823.099813707329 -0.000016805205 -823.099811862669 0.000001844660 -823.099814302147 -0.000002439478 -823.099814271114 0.000000031033 -823.099814330760 -0.000000059646 -823.099814330948 -0.000000000188 -823.099814331378 -0.000000000430 -823.099814331418 -0.000000000040 -823.099814331401 0.000000000018 -823.099814331 12 8.190396889221e+02 -4.537942883289e+03 1.586873822893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -18.828280 -18.784013 -18.723775 -14.019650 -10.052640 -9.994172 -9.952962 -9.936965 -9.918948 -9.913354 -9.912095 -9.911545 -9.911138 -9.909177 -9.905947 -9.900650 -9.893369 -9.892588 -1.033883 -0.952585 -0.936861 -0.844604 -0.780610 -0.763127 -0.702637 -0.694946 -0.678267 -0.672839 -0.615052 -0.582329 -0.557132 -0.552325 -0.546605 -0.524640 -0.503433 -0.481346 -0.466640 -0.442479 -0.438715 -0.424842 -0.419174 -0.408124 -0.403501 -0.398839 -0.386320 -0.376222 -0.370394 -0.365798 -0.352884 -0.345050 -0.342072 -0.339681 -0.337818 -0.318845 -0.312852 -0.310939 -0.301340 -0.293114 -0.286381 -0.284755 -0.272564 -0.250536 -0.230902 -0.227590 -0.210681 -0.195546 -0.070320 -0.066943 -0.040951 0.014481 0.024436 0.064281 0.086732 0.092240 0.098630 0.101624 0.106672 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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 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13238 0.85934 0.95715 0.88733 1.22035 1.04402 1.17742 0.45807 0.25356 0.41288 1.13253 0.85916 0.97398 0.85623 1.04018 1.24354 1.09463 0.30042 0.40260 0.35607 1.13251 0.85921 0.96977 0.86718 1.31772 1.03041 1.03029 0.46287 0.32662 0.29362 1.15915 0.83110 0.81914 0.74858 0.95294 1.10748 1.05432 0.12088 0.37646 0.27776 1.17439 0.81409 0.73003 0.60665 0.76963 0.88612 0.92101 -0.00682 0.03935 0.11941 1.17427 0.81404 0.72210 0.62613 0.90877 0.83566 0.90113 0.15416 0.00927 0.07752 1.17428 0.81418 0.72272 0.64592 0.92784 0.85691 0.87962 0.21094 0.10070 0.10098 1.17429 0.81422 0.72229 0.63611 0.92251 0.88667 0.84784 0.22012 0.11195 0.11374 1.17428 0.81428 0.72224 0.62746 0.89245 0.89994 0.86803 0.14446 0.15609 0.09670 1.17429 0.81426 0.72278 0.62542 0.88961 0.84906 0.91776 0.14890 0.05740 0.18574 1.17471 0.81378 0.81012 0.27143 0.76898 0.89808 0.74617 0.12845 0.12229 0.10344 1.17452 0.81402 0.78928 0.25086 0.89102 0.79108 0.81290 0.07928 0.13180 0.10209 1.17437 0.81388 0.75275 0.48088 0.90207 0.87957 0.81952 -0.07164 -0.11704 0.10741 1.17440 0.81401 0.75517 0.56202 0.90553 0.89258 0.80705 0.03649 0.21245 0.19875 1.17439 0.81401 0.75073 0.57310 0.93133 0.87951 0.80006 0.15130 0.10700 0.18310 1.17442 0.81415 0.75556 0.52569 0.92910 0.87245 0.80368 0.10923 0.08536 0.15624 1.17441 0.81413 0.75528 0.52344 0.90569 0.88892 0.80970 -0.02194 0.17577 0.21820 1.17444 0.81416 0.75820 0.52368 0.92795 0.86663 0.80185 0.12073 0.06019 0.18017 0.51389 0.21338 0.51160 0.23116 0.50930 0.22228 0.51305 0.29263 0.51422 0.26909 0.51281 0.26636 0.51235 0.27506 0.51449 0.27832 0.51353 0.28904 0.51421 0.27796 0.48924 0.17345 0.47156 0.14744 0.51020 0.21679 0.51497 0.24304 0.51570 0.25416 0.51575 0.25508 0.51569 0.25400 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 O O O N 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 -0.402499 -0.259347 -0.290195 -0.447791 -0.053834 -0.223057 -0.434084 -0.449742 -0.395937 -0.385228 0.162551 0.163160 0.258255 -0.358464 -0.364530 -0.225874 -0.243604 -0.227992 0.272730 0.257244 0.268426 0.194321 0.216685 0.220827 0.212587 0.207192 0.197438 0.207832 0.337311 0.380992 0.273015 0.241994 0.230144 0.229172 0.230303 0.00000 -8.20536623e-01 6.89561059e-01 8.27255764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0856 1.7527 2.1027 3.4413 -90.7896 -101.8317 -111.8741 1.1394 4.1435 -5.1260 10.7089 -0.3332 -10.3757 1.1394 4.1435 -5.1260 60.9936 61.0036 -11.3713 -12.2626 3.1724 11.9225 -6.6714 22.3760 -15.7554 12.8291 -4536.7803 -1309.3875 -703.5361 -66.3940 10.9097 -135.1656 -101.5300 -39.3839 -44.8234 -996.9414 -958.6308 -355.1260 53.8231 35.4674 10.4525 0 -823.0998143 3.517E-9 2.837E-5 7.9617884,-0.2477435,-7.7140449,0.8471329,3.0805904,-3.811026 C01 [X(C14H17N1O3)] -0.8205366 0.6895611 0.8272558 @ -0.000009863 -0.000014790 -0.000035431 -0.000001481 -0.000017250 -0.000004260 0.000004010 -0.000007329 -0.000008941 -0.000111739 0.000049892 0.000008076 0.000126027 -0.000035039 -0.000048606 -0.000052986 0.000023148 0.000149453 -0.000028533 -0.000018342 0.000020076 0.000011254 0.000005421 -0.000086477 0.000001713 0.000006094 0.000021405 0.000008128 -0.000021750 -0.000016620 0.000006257 0.000031939 0.000033396 -0.000007623 -0.000036874 0.000001707 0.000010088 0.000023085 0.000007239 -0.000002599 0.000006247 -0.000001432 0.000018028 -0.000001698 0.000024378 0.000004915 0.000001148 0.000012296 0.000003930 0.000001374 0.000004587 -0.000007137 -0.000004086 0.000000268 0.000008048 0.000011268 0.000004837 0.000007130 -0.000009840 -0.000047525 0.000008987 -0.000010128 -0.000009183 0.000004821 0.000000198 -0.000000079 -0.000003634 0.000002762 0.000007155 0.000001605 0.000009865 0.000006834 -0.000000374 -0.000004585 -0.000008734 -0.000006856 -0.000004504 -0.000001711 -0.000006275 0.000004815 -0.000002656 0.000001692 0.000008192 0.000006047 0.000014738 -0.000015431 -0.000041493 0.000009118 0.000005351 0.000002790 -0.000002339 -0.000004483 0.000001549 -0.000006557 0.000007918 -0.000013739 0.000002598 0.000001859 0.000002377 -0.000006916 0.000003664 0.000004604 0.000001826 0.000001891 0.000007813 230.15469999999988 AuxInfo=1/0/N:18,16,17,10,9,14,15,8,7,13,6,5,12,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,16.1,18.1/rA:35OO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s2s6;s3s4;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000141317 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,16,17,10,9,14,15,8,7,13,6,5,12,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,16.1,18.1/rA:35OO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s2s6;s3s4;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13966.inp" -scrdir="/scratch/" chk=000141317-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141317 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 16 16 16 14 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 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 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 2 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 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| 0.000190 0.000046 0.037438 0.010674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.764168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.9295320044 214 500 214 66 66 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 35 35 35 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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,10,9,14,15,8,7,13,6,5,12,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,16.1,18.1/rA:35OO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s2s6;s3s4;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317364 0.000000 5.608703 5.014883 0.000000 4.009683 2.929441 2.322930 0.000000 3.407246 3.194518 2.841341 1.478217 0.000000 2.425542 2.469915 4.355363 2.493333 1.567767 0.000000 4.717088 4.591652 3.173361 2.520714 1.552619 2.554294 0.000000 3.596657 3.003252 5.191952 3.123349 2.593084 1.557889 2.983375 0.000000 5.407401 4.888681 4.230930 3.128500 2.574408 2.990161 1.543051 2.551438 0.000000 4.856290 4.469354 5.358768 3.725798 3.016516 2.562542 2.545556 1.545209 1.545868 0.000000 1.394799 1.257598 4.835224 2.882102 2.535036 1.516873 3.898187 2.519922 4.379720 3.895336 0.000000 5.051386 4.016345 1.275576 1.382635 2.498959 3.793309 3.207787 4.478116 3.974455 4.893930 4.078929 0.000000 5.901944 4.419594 2.436932 2.458467 3.845454 4.898023 4.608187 5.390764 5.107649 5.946115 4.871509 1.509517 0.000000 7.243572 5.834408 2.869412 3.708302 4.989089 6.194548 5.498150 6.661968 5.998385 7.034832 6.259496 2.501764 1.418112 0.000000 5.719821 3.872300 3.708068 2.940745 4.381582 5.035863 5.384235 5.395063 5.701138 6.230189 4.658948 2.578977 1.420797 2.449983 0.000000 8.240301 6.629679 4.269965 4.892289 6.262133 7.342899 6.833018 7.712444 7.206862 8.168035 7.245313 3.811249 2.455032 1.410054 2.828860 0.000000 6.939834 4.992439 4.872675 4.341154 5.791579 6.398257 6.744200 6.652760 6.965282 7.490530 5.919384 3.862462 2.455308 2.824075 1.412559 2.447837 0.000000 8.112182 6.279025 5.102134 5.149299 6.602141 7.432912 7.373423 7.710648 7.631659 8.370302 7.104097 4.346120 2.838069 2.447611 2.451144 1.415399 1.414257 0.000000 3.289315 3.593661 2.683115 2.096776 1.108484 2.199342 2.164886 3.538308 3.506307 3.980875 2.820419 2.681967 4.079430 5.129742 4.713630 6.434884 6.108945 6.853436 0.000000 2.423716 3.314110 4.930647 3.411116 2.159852 1.104089 2.793664 2.185282 3.374089 2.824394 2.137302 4.597539 5.826331 7.071037 6.056508 8.279320 7.433889 8.440270 2.432073 0.000000 5.494541 5.262255 2.510029 2.711934 2.160897 3.498353 1.103392 3.986503 2.201502 3.514848 4.685811 2.891084 4.289007 4.934106 5.307638 6.308363 6.606564 7.035350 2.482974 3.784439 0.000000 4.757648 5.133133 3.918741 3.446387 2.168538 2.818314 1.109475 3.382352 2.183507 2.818943 4.218348 4.132229 5.591986 6.468815 6.365266 7.832057 7.749054 8.396686 2.418810 2.602979 1.781609 0.000000 3.585117 3.236104 6.228484 4.110259 3.540029 2.185305 3.977986 1.106691 3.512631 2.191125 2.754447 5.487500 6.331676 7.647843 6.175590 8.640443 7.373315 8.522290 4.358291 2.499619 5.025467 4.191349 0.000000 4.027655 2.729416 5.084468 2.864336 2.895835 2.194451 3.421918 1.107180 2.849945 2.185367 2.733563 4.165585 4.807194 6.080438 4.642010 7.003121 5.802677 6.885834 3.916366 3.098368 4.251732 4.087020 1.773474 0.000000 5.761637 4.790112 4.011542 2.840891 2.852203 3.399198 2.177532 2.832871 1.108265 2.183310 4.562990 3.558383 4.444113 5.279519 4.989468 6.389614 6.156346 6.772362 3.861219 4.055079 2.514398 3.095163 3.848620 2.683534 0.000000 6.388072 5.990490 4.837514 4.118940 3.526356 3.994527 2.181389 3.511811 1.106229 2.190124 5.436280 4.781909 5.914989 6.641329 6.623600 7.854554 7.843568 8.392805 4.327666 4.199523 2.542944 2.507065 4.355047 3.855840 1.778253 0.000000 4.926298 5.041158 5.898174 4.449240 3.427037 2.848874 2.825304 2.182666 2.181157 1.109647 4.239275 5.599285 6.785329 7.869053 7.132347 9.067937 8.440618 9.323928 4.190954 2.662213 3.839174 2.645225 2.496244 3.096904 3.095549 2.500831 0.000000 5.711045 5.086295 6.185330 4.501820 4.020705 3.516630 3.509618 2.178132 2.194179 1.106707 4.691498 5.636451 6.525301 7.570206 6.708605 8.605671 7.863456 8.737610 5.035527 3.833522 4.366336 3.833919 2.528859 2.487546 2.509069 2.541449 1.778936 0.000000 3.890451 2.269550 3.232008 1.022858 2.154938 2.554888 3.252915 2.885162 3.502755 3.779792 2.600492 2.087028 2.600597 3.970352 2.563922 4.946418 3.911041 4.925251 2.871107 3.621918 3.607121 4.165736 3.752180 2.333899 3.073213 4.560124 4.617551 4.401301 0.000000 0.996886 2.393886 6.116970 4.539535 4.187219 3.290809 5.590443 4.347628 6.263035 5.710965 1.967967 5.480593 6.128435 7.467021 5.762499 8.341499 6.858156 8.079369 4.028896 3.410380 6.308128 5.703707 4.263826 4.608620 6.512908 7.279742 5.851615 6.503131 4.292979 0.000000 7.611999 6.445330 2.517850 3.982609 5.053119 6.427570 5.324198 6.958904 5.934164 7.138173 6.685370 2.652871 2.160546 1.094978 3.430571 2.191352 3.918566 3.450027 5.098424 7.198836 4.575929 6.224965 8.002288 6.505127 5.305850 6.439727 7.891125 7.722060 4.476976 7.932617 0.000000 4.836447 2.848187 4.057684 2.683386 3.995998 4.338136 5.177216 4.687988 5.454976 5.726073 3.763086 2.834491 2.198496 3.453095 1.097287 3.925270 2.165498 3.435518 4.385897 5.373844 5.323136 6.094411 5.350418 3.938417 4.846461 6.469439 6.597954 6.213732 2.024080 4.830012 4.345214 0.000000 9.263318 7.711150 4.924792 5.843751 7.159333 8.322919 7.605209 8.692005 7.985787 9.046099 8.289013 4.676174 3.446064 2.174689 3.924449 1.095595 3.441396 2.180802 7.288352 9.229075 6.970627 8.584587 9.649217 8.000172 7.163050 8.538469 9.933606 9.467176 5.974655 9.377908 2.529084 5.020757 0.000000 7.120622 5.064806 5.833373 5.011502 6.417284 6.798406 7.464508 6.967679 7.599048 7.940112 6.138971 4.749819 3.446163 3.919568 2.174811 3.441548 1.095595 2.179823 6.770170 7.847014 7.446436 8.450583 7.556644 6.061438 6.795054 8.524521 8.900505 8.245948 4.406608 6.916981 5.013916 2.483217 4.348098 0.000000 9.059435 7.170207 6.172800 6.223186 7.682264 8.463029 8.453921 8.688633 8.658130 9.368318 8.068271 5.441805 3.933895 3.440993 3.443438 2.182352 2.180243 1.095826 7.936633 9.483837 8.112656 9.484842 9.460137 7.816764 7.762327 9.403923 10.345480 9.679074 5.943052 8.960174 4.360132 4.336009 2.514272 2.511562 0.000000 C14H17NO3 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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,10,9,14,15,8,7,13,6,5,12,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,16.1,18.1/rA:35OO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s1s2s6;s3s4;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6625782 0.2479516 0.2130438 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= 10153 NPrTT= 51789 LenC2= 9140 LenP2D= 29805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.00D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -822.704160511723 -822.176704342675 0.527456169048 -822.643379660196 -0.466675317521 -820.146045813912 2.497333846284 -822.951653290917 -2.805607477005 -823.038873787771 -0.087220496854 -823.095737781592 -0.056863993821 -823.098661896537 -0.002924114945 -823.099619993953 -0.000958097416 -823.099701232579 -0.000081238626 -823.099711229253 -0.000009996674 -823.099835699514 -0.000124470261 -823.099834830386 0.000000869128 -823.099836166953 -0.000001336567 -823.099836204895 -0.000000037942 -823.099836259600 -0.000000054705 -823.099836262694 -0.000000003094 -823.099836262920 -0.000000000226 -823.099836262953 -0.000000000034 -823.099836262993 -0.000000000040 -823.099836263 20 8.190395154335e+02 -4.537942480284e+03 1.586873596583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605930. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.77D-15 1.00D-09 XBig12= 3.16D+02 1.01D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.77D-15 1.00D-09 XBig12= 8.34D+01 2.21D+00. 105 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 3.26D-01 6.79D-02. 105 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 1.06D-04 7.50D-04. 70 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 2.08D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 2.14D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 9.77D-15 1.00D-09 XBig12= 6.84D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.959 3.368 157.017 11.065 16.988 122.038 341.744 -1.076 286.970 36.177 70.545 234.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2487.100S 2017-07-14T21:50:27.000+02:00 -18.82828 -18.78401 -18.72378 -14.01966 -10.05264 -9.99418 -9.95296 -9.93696 -9.91895 -9.91336 -9.91210 -9.91155 -9.91114 -9.90919 -9.90595 -9.90065 -9.89337 -9.89259 -1.03388 -0.95259 -0.93686 -0.84461 -0.78061 -0.76313 -0.70264 -0.69495 -0.67827 -0.67284 -0.61505 -0.58233 -0.55713 -0.55233 -0.54661 -0.52464 -0.50343 -0.48135 -0.46664 -0.44248 -0.43872 -0.42484 -0.41918 -0.40812 -0.40350 -0.39884 -0.38632 -0.37622 -0.37039 -0.36580 -0.35288 -0.34505 -0.34207 -0.33968 -0.33782 -0.31885 -0.31285 -0.31094 -0.30134 -0.29311 -0.28638 -0.28476 -0.27256 -0.25054 -0.23091 -0.22759 -0.21068 -0.19555 -0.07032 -0.06695 -0.04095 0.01448 0.02443 0.06428 0.08672 0.09224 0.09863 0.10162 0.10666 0.11123 0.11309 0.12766 0.13043 0.13450 0.13833 0.14319 0.14892 0.16154 0.16550 0.17119 0.17827 0.18050 0.19043 0.19712 0.19924 0.20527 0.20717 0.21601 0.22151 0.23103 0.23575 0.24447 0.25543 0.26545 0.26661 0.27355 0.27684 0.28314 0.29638 0.30153 0.31126 0.31423 0.32364 0.33307 0.34230 0.34726 0.35253 0.35894 0.36271 0.37080 0.37504 0.37596 0.38368 0.39267 0.39951 0.40370 0.40919 0.41361 0.42503 0.43085 0.44418 0.45976 0.46560 0.47306 0.47926 0.48111 0.48729 0.49473 0.50244 0.50959 0.52375 0.53941 0.55586 0.57411 0.59673 0.60984 0.62288 0.62484 0.63397 0.66339 0.67207 0.68075 0.69115 0.71860 0.73347 0.74173 0.76030 0.78781 0.80253 0.81331 0.83571 0.85704 0.87098 0.89043 0.90653 0.92319 0.94106 0.95543 0.97037 0.97323 0.98263 0.99699 1.00917 1.02698 1.06506 1.06934 1.07192 1.09103 1.10493 1.12095 1.13092 1.14706 1.16246 1.17718 1.18804 1.21405 1.24354 1.26997 1.29927 1.33062 1.35921 1.39620 1.41815 1.48283 1.50673 1.62096 1.71631 1.74504 22.29161 22.38487 22.50242 22.52104 22.55309 22.59054 22.59549 22.60936 22.64887 22.66447 22.67144 22.68048 22.68191 22.77631 31.52929 41.44171 41.53551 41.57894 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 O O O N 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 -0.402486 -0.259360 -0.290185 -0.447691 -0.054004 -0.222941 -0.434015 -0.449843 -0.395991 -0.385230 0.162516 0.163042 0.258222 -0.358451 -0.364422 -0.225858 -0.243591 -0.227995 0.272770 0.257262 0.268407 0.194320 0.216692 0.220847 0.212604 0.207212 0.197463 0.207837 0.337291 0.380997 0.273002 0.241971 0.230132 0.229172 0.230302 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 O O O N C C C C C C C C C C C C C C -0.021489 -0.259360 -0.290185 -0.110400 0.218766 0.034320 0.028712 -0.012303 0.023825 0.020070 0.162516 0.163042 0.258222 -0.085449 -0.122451 0.004275 -0.014419 0.002307 0.00000 -7.97314430e-01 7.43082892e-01 8.03251645e-01 2.07958613e+02 3.36783064e+00 1.57016564e+02 1.10651001e+01 1.69881245e+01 1.22037720e+02 -12.0517 -8.3623 -0.0007 -0.0003 -0.0001 5.3550 28.8345 35.2116 45.9037 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 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 28.6665 35.0827 45.7874 64.4359 69.7074 107.2281 142.7059 159.9854 202.3546 209.6246 233.0905 276.7108 311.5919 326.6428 346.0073 399.3079 404.4644 424.3046 470.0421 488.1753 510.9577 553.9967 612.3889 614.1958 618.7682 650.2875 666.2628 692.2154 707.9776 720.3460 773.4133 793.9414 816.3464 843.9512 847.9171 859.8340 895.2604 904.6904 924.7720 939.9614 985.9879 987.2651 992.7160 1003.1605 1004.3891 1027.2447 1040.8911 1062.0010 1063.1376 1084.7497 1104.8972 1116.6798 1136.1927 1153.5802 1172.6291 1192.2400 1195.5000 1224.6172 1245.2280 1258.4560 1268.9801 1299.4488 1309.5255 1320.7954 1325.6330 1336.7833 1338.6468 1351.9154 1363.8652 1371.1316 1384.2270 1432.6025 1462.8726 1465.5592 1467.6585 1471.9411 1477.4482 1502.7540 1569.0170 1604.0818 1611.5352 1633.5903 2969.9906 2976.7883 2984.8123 2988.5243 2994.0533 3033.9134 3038.3237 3046.4704 3056.9776 3071.0055 3117.3702 3129.5558 3142.8410 3156.3606 3167.7265 3498.4325 3516.2840 5.2617 5.2343 4.9496 5.9470 4.9096 3.8230 4.6841 4.7776 4.0946 3.0861 3.9575 4.5986 3.8958 2.5222 5.3785 2.8106 2.8197 4.3744 2.1899 3.9025 3.3920 1.2196 2.3136 4.4539 2.4516 2.5728 3.9393 4.3225 1.5571 3.9770 2.2350 2.4019 1.9702 2.6788 4.5952 1.2536 2.4835 2.0134 2.1750 1.4448 1.4710 3.8980 2.6105 3.2127 1.3488 2.2364 1.6577 1.8554 1.9758 1.5885 1.6066 2.5273 1.7226 2.6669 1.0626 1.5666 1.1696 1.3281 1.4070 1.3745 1.4967 1.8821 1.2621 1.4154 1.4214 1.4057 1.3900 1.4929 1.8513 1.3677 8.3564 2.2397 1.0878 1.1767 1.1508 1.4180 1.2299 2.0512 5.9896 6.1582 5.9855 7.6472 1.0634 1.0693 1.0619 1.0611 1.0829 1.0948 1.0951 1.0987 1.0962 1.0965 1.0881 1.0870 1.0920 1.0956 1.1007 1.0638 1.0779 0.0025 0.0038 0.0061 0.0145 0.0141 0.0259 0.0562 0.0720 0.0988 0.0799 0.1267 0.2075 0.2229 0.1586 0.3794 0.2640 0.2718 0.4640 0.2851 0.5480 0.5218 0.2205 0.5112 0.9899 0.5530 0.6410 1.0303 1.2203 0.4598 1.2159 0.7877 0.8920 0.7736 1.1241 1.9465 0.5461 1.1728 0.9709 1.0959 0.7521 0.8426 2.2385 1.5157 1.9049 0.8017 1.3904 1.0582 1.2330 1.3158 1.1013 1.1556 1.8568 1.3102 2.0910 0.8609 1.3120 0.9849 1.1735 1.2854 1.2826 1.4200 1.8724 1.2751 1.4548 1.4717 1.4800 1.4676 1.6076 2.0289 1.5150 9.4337 2.7083 1.3715 1.4891 1.4605 1.8101 1.5818 2.7291 8.6877 9.3359 9.1586 12.0238 5.5265 5.5826 5.5741 5.5837 5.7195 5.9371 5.9563 6.0082 6.0355 6.0926 6.2300 6.2725 6.3549 6.4310 6.5074 7.6712 7.8523 1.5439 1.7285 2.2699 3.1493 4.6343 2.6790 0.3746 2.3815 5.7480 1.9036 2.5520 6.4794 5.7865 1.4457 0.6287 0.2741 0.3940 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