Gaussian 09 GINC-KIMIK2034 CBGUSER 000282571 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:24,22,23,14,17,15,18,19,20,9,12,11,13,21,16,3,5,4,7,10,6,8,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:37O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s6;s4;s5;s7;s9;s11s14;s10;s12;s13s17;s16;s16;s2s10;s19;s20;s22s23;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12538.inp" -scrdir="/scratch/" chk=000282571.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282571 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 22 22 23 23 24 8 21 4 5 9 6 11 7 12 8 10 8 13 14 25 16 21 15 26 17 27 18 28 15 29 30 19 20 18 31 32 22 33 23 34 24 35 24 36 37 1.208 1.1561 1.4192 1.4781 1.4011 1.475 1.3999 1.4134 1.4021 1.5115 1.3497 1.49 1.3984 1.3986 1.0906 1.4825 1.4413 1.3988 1.091 1.3989 1.0897 1.398 1.093 1.3962 1.0897 1.0901 1.4026 1.406 1.3978 1.0908 1.0889 1.3983 1.0938 1.3956 1.0898 1.3974 1.0895 1.4001 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 3 3 14 6 6 16 4 4 15 5 5 17 7 7 18 9 9 15 11 11 14 10 10 19 12 12 18 13 13 17 16 16 22 16 16 23 19 19 24 20 20 24 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 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 22 22 22 23 23 23 24 24 24 5 9 9 6 11 11 7 12 12 8 10 10 8 13 13 6 7 7 14 25 25 16 21 21 15 26 26 17 27 27 18 28 28 15 29 29 14 30 30 19 20 20 18 31 31 17 32 32 22 33 33 23 34 34 24 35 35 24 36 36 23 37 37 119.345 119.1188 121.4995 118.2791 119.8998 121.8124 118.7968 122.4153 118.7723 112.2972 125.3931 122.1162 119.2736 120.751 119.9748 123.5292 124.272 112.197 120.5499 120.0362 119.4108 125.1833 121.6263 113.16 120.2023 120.3311 119.4634 120.2616 120.1643 119.5736 119.8294 119.5419 120.6286 120.1167 119.8028 120.0788 120.0812 119.7175 120.2014 120.6121 119.4238 119.9562 120.589 119.58 119.8308 119.7637 120.0168 120.2195 119.8089 120.0732 120.1073 119.8639 120.1528 119.9831 120.2211 119.6376 120.1409 120.1487 119.8697 119.9814 120.0003 120.0573 119.9424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 2 2 21 21 10 10 9 9 -1 -2 181.4081 estimate D2E/DX2|estimate D2E/DX2 179.467 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 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 12 12 3 3 7 7 4 4 10 10 4 4 8 8 5 5 13 13 5 5 8 8 3 3 25 25 6 6 21 21 4 4 26 26 5 5 27 27 7 7 28 28 9 9 29 29 10 10 20 20 10 10 19 19 12 12 31 31 16 16 33 33 16 16 34 34 19 19 35 35 20 20 36 36 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 11 6 11 7 12 7 12 14 25 14 25 8 10 8 10 15 26 15 26 8 13 8 13 17 27 17 27 1 7 1 7 16 21 16 21 1 6 1 6 18 28 18 28 15 29 15 29 19 20 19 20 14 30 14 30 18 31 18 31 17 32 17 32 11 30 11 30 22 33 22 33 23 34 23 34 13 32 13 32 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 37 3.0498 -175.8941 -179.1178 1.9383 18.898 -162.5593 -158.8811 19.6616 -0.6942 179.9449 177.0897 -2.2711 -37.6425 137.3684 141.2801 -43.709 -1.827 177.5185 179.2674 -1.3871 -3.7905 176.4776 177.613 -2.1188 -177.5585 2.7168 0.9845 -178.7402 -128.9463 50.5806 55.8552 -124.6179 -177.8561 0.0008 -3.3075 174.5493 148.8944 -30.6284 -31.3717 149.1056 1.8144 -178.3043 -177.9155 1.9657 -0.6732 179.7902 178.6916 -0.8449 -57.343 123.685 124.6417 -54.3302 0.4536 -179.5776 -178.8976 1.0712 0.4446 -179.7411 -179.8291 -0.0148 -0.356 179.5917 179.7641 -0.2882 0.8033 -179.1654 -179.6615 0.3699 -179.0496 2.1352 -0.0831 -178.8983 179.2855 -0.89 0.3067 -179.8688 -0.7708 179.2817 179.4154 -0.5321 -0.0679 -179.8127 178.7469 -0.998 -0.3797 179.7672 179.7955 -0.0576 -0.0043 -179.9819 179.7393 -0.2383 0.2293 -179.7931 -179.9177 0.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12817 LenP2D= 41316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.80D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00462 0.00767 0.01369 0.01461 0.01697 0.01705 0.01710 0.01783 0.01793 0.01956 0.02015 0.02048 0.02080 0.02083 0.02083 0.02093 0.02094 0.02098 0.02104 0.02110 0.02111 0.02112 0.02114 0.02115 0.02116 0.02118 0.02119 0.02122 0.02126 0.02130 0.02293 0.04037 0.04074 0.07689 0.08671 0.15657 0.15993 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16002 0.16004 0.16012 0.16038 0.16076 0.20957 0.21983 0.21998 0.22002 0.22015 0.22539 0.22611 0.23167 0.23570 0.24181 0.24500 0.24584 0.24780 0.24996 0.25219 0.28524 0.30756 0.32250 0.33441 0.34313 0.34465 0.34584 0.34666 0.34739 0.34762 0.34805 0.34846 0.34861 0.34878 0.34892 0.34919 0.34933 0.35041 0.36354 0.39085 0.39505 0.40045 0.41478 0.41608 0.41670 0.41826 0.44217 0.44519 0.45142 0.45333 0.45502 0.45607 0.45713 0.45819 0.45864 0.46029 0.46128 0.49411 0.54391 0.65624 0.80935 1.18287 RFO step: Lambda=-4.42432756D-08. 1 2 0.00086105 0.00000049 0.00000033 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.40058 2.26406 2.71226 2.79812 2.68226 2.79961 2.68764 2.69994 2.68598 2.84379 2.65055 2.82477 2.68090 2.66136 2.06767 2.81966 2.73513 2.65890 2.06686 2.66194 2.06774 2.65754 2.06824 2.67337 2.06949 2.06868 2.68998 2.69523 2.67940 2.07033 2.06898 2.66629 2.06109 2.66007 2.07092 2.67031 2.06939 2.67620 2.06963 2.07064 2.08444 2.07334 2.12507 2.09768 2.07835 2.10638 2.07691 2.14510 2.06021 2.02323 2.14367 2.10548 2.11633 2.10629 2.06056 2.17199 2.10599 2.00332 2.11865 2.09080 2.07345 2.23577 2.07904 1.96508 2.11618 2.08634 2.08010 2.11239 2.09618 2.07454 2.10170 2.05989 2.12157 2.09071 2.09352 2.09871 2.08835 2.09245 2.10228 2.12876 2.08013 2.07199 2.10227 2.08783 2.09308 2.08314 2.10085 2.09915 2.09991 2.08787 2.09525 2.10692 2.08777 2.08844 2.10245 2.08394 2.09680 2.09551 2.09011 2.09753 2.08895 2.09793 2.09624 3.22047 3.09994 0.02274 -3.07695 3.13682 0.03712 0.25033 -2.93957 -2.86290 0.23039 -0.00830 -3.12417 3.10510 -0.01077 -0.45991 2.52492 2.63910 -0.65925 -0.03932 3.06595 -3.13879 -0.03352 -0.06954 3.06810 3.11800 -0.02754 -3.08526 0.06948 0.00847 -3.11998 -2.59383 0.61349 0.70083 -2.37503 3.02302 -0.21268 -0.28249 2.76499 2.84306 -0.36155 -0.29469 2.78389 0.02774 -3.12208 -3.11768 0.01569 -0.01952 -3.13723 3.09659 -0.02112 -0.83780 2.37765 2.39282 -0.67491 0.01166 3.13803 -3.09373 0.03263 0.01072 -3.12964 3.13933 -0.00103 -0.00810 3.12271 -3.14118 -0.01037 0.01794 -3.10834 3.13558 0.00930 -3.08859 0.03444 -0.02052 3.10251 3.10927 -0.04416 0.03911 -3.11432 -0.01100 3.14137 3.12936 -0.00146 -0.00797 3.13504 -3.13091 0.01210 -0.02911 3.12125 3.12432 -0.00850 0.01846 -3.13525 -3.12457 0.00492 0.00005 -3.12945 3.13283 0.00334 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 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 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00008 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00009 0.00000 0.00001 0.00000 -0.00009 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00005 0.00010 0.00000 -0.00010 -0.00002 0.00000 0.00002 0.00002 -0.00009 0.00003 0.00008 -0.00002 -0.00007 0.00015 -0.00004 -0.00013 -0.00001 0.00001 0.00001 -0.00001 -0.00009 0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00011 0.00000 -0.00001 0.00000 0.00001 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0.00005 0.00007 0.00014 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 0.00043 0.00021 0.00041 0.00019 0.00017 -0.00030 0.00019 -0.00027 -0.00042 -0.00020 -0.00042 -0.00020 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00047 0.00036 0.00093 0.00081 0.00009 0.00012 0.00003 0.00006 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00007 0.00000 0.00004 -0.00009 -0.00012 -0.00009 -0.00013 -0.00024 -0.00028 -0.00012 -0.00017 0.00012 0.00013 0.00000 0.00001 -0.00001 -0.00005 -0.00001 -0.00005 0.00014 0.00000 0.00019 0.00005 0.00010 0.00005 0.00009 0.00004 -0.00003 -0.00004 0.00010 0.00010 -0.00008 -0.00008 -0.00004 -0.00003 -0.00003 0.00000 -0.00006 -0.00003 -0.00002 -0.00008 0.00003 -0.00002 -0.00003 -0.00017 0.00017 0.00013 0.00003 0.00000 0.00001 -0.00022 0.00005 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00008 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00009 0.00005 0.00005 0.00010 0.00000 -0.00011 -0.00007 0.00002 0.00005 0.00004 -0.00012 0.00005 0.00009 -0.00004 -0.00005 0.00024 -0.00004 -0.00020 -0.00003 -0.00006 0.00008 -0.00003 -0.00025 0.00026 -0.00003 0.00000 0.00003 -0.00001 -0.00006 0.00008 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00008 -0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00005 -0.00018 -0.00039 -0.00019 -0.00033 -0.00014 0.00026 0.00033 0.00020 0.00027 0.00012 0.00015 0.00018 0.00021 0.00009 -0.00012 -0.00011 -0.00032 0.00002 0.00006 0.00021 0.00025 0.00011 0.00010 0.00005 0.00003 -0.00007 0.00000 0.00000 0.00006 0.00014 0.00021 0.00036 0.00042 -0.00056 -0.00091 -0.00077 -0.00113 -0.00029 -0.00034 -0.00027 -0.00032 -0.00004 0.00001 -0.00006 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00136 0.00124 0.00172 0.00160 0.00012 0.00014 0.00008 0.00010 -0.00002 0.00000 -0.00008 -0.00006 0.00003 0.00007 -0.00003 0.00001 -0.00014 -0.00016 -0.00014 -0.00016 -0.00027 -0.00039 -0.00014 -0.00026 0.00013 0.00014 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00006 0.00015 0.00001 0.00027 0.00013 0.00012 0.00007 0.00011 0.00006 -0.00003 -0.00004 0.00012 0.00010 -0.00011 -0.00009 -0.00006 -0.00005 2.40056 2.26405 2.71219 2.79809 2.68225 2.79953 2.68767 2.69992 2.68595 2.84362 2.65073 2.82490 2.68093 2.66136 2.06768 2.81943 2.73518 2.65889 2.06688 2.66195 2.06775 2.65756 2.06823 2.67340 2.06949 2.06868 2.69006 2.69529 2.67939 2.07033 2.06898 2.66628 2.06107 2.66002 2.07092 2.67029 2.06939 2.67622 2.06962 2.07063 2.08435 2.07339 2.12512 2.09779 2.07835 2.10627 2.07684 2.14512 2.06026 2.02327 2.14355 2.10553 2.11642 2.10625 2.06051 2.17222 2.10595 2.00312 2.11862 2.09075 2.07353 2.23574 2.07878 1.96534 2.11616 2.08633 2.08013 2.11238 2.09612 2.07462 2.10169 2.05991 2.12155 2.09071 2.09351 2.09872 2.08836 2.09245 2.10228 2.12876 2.08022 2.07192 2.10226 2.08782 2.09310 2.08316 2.10082 2.09916 2.09992 2.08786 2.09525 2.10695 2.08778 2.08839 2.10248 2.08393 2.09678 2.09553 2.09008 2.09754 2.08893 2.09792 2.09627 3.22042 3.09976 0.02235 -3.07715 3.13648 0.03699 0.25059 -2.93924 -2.86270 0.23066 -0.00818 -3.12402 3.10528 -0.01055 -0.45983 2.52480 2.63899 -0.65957 -0.03930 3.06601 -3.13858 -0.03327 -0.06943 3.06820 3.11805 -0.02751 -3.08532 0.06948 0.00847 -3.11992 -2.59369 0.61370 0.70119 -2.37461 3.02246 -0.21359 -0.28326 2.76387 2.84277 -0.36188 -0.29496 2.78357 0.02769 -3.12207 -3.11774 0.01568 -0.01951 -3.13722 3.09658 -0.02113 -0.83644 2.37889 2.39454 -0.67332 0.01178 3.13817 -3.09366 0.03273 0.01070 -3.12964 3.13925 -0.00110 -0.00808 3.12277 -3.14120 -0.01035 0.01780 -3.10850 3.13544 0.00914 -3.08886 0.03405 -0.02066 3.10224 3.10940 -0.04403 0.03912 -3.11430 -0.01099 3.14133 3.12935 -0.00151 -0.00782 3.13505 -3.13064 0.01223 -0.02900 3.12132 3.12443 -0.00844 0.01843 -3.13529 -3.12445 0.00502 -0.00006 -3.12954 3.13277 0.00329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.005731 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.255615e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 22 22 23 23 24 8 21 4 5 9 6 11 7 12 8 10 8 13 14 25 16 21 15 26 17 27 18 28 15 29 30 19 20 18 31 32 22 33 23 34 24 35 24 36 37 1.2703 1.1981 1.4353 1.4807 1.4194 1.4815 1.4222 1.4287 1.4214 1.5049 1.4026 1.4948 1.4187 1.4083 1.0942 1.4921 1.4474 1.407 1.0937 1.4086 1.0942 1.4063 1.0945 1.4147 1.0951 1.0947 1.4235 1.4263 1.4179 1.0956 1.0949 1.4109 1.0907 1.4076 1.0959 1.4131 1.0951 1.4162 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 3 3 14 6 6 16 4 4 15 5 5 17 7 7 18 9 9 15 11 11 14 10 10 19 12 12 18 13 13 17 16 16 22 16 16 23 19 19 24 20 20 24 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 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 22 22 22 23 23 23 24 24 24 5 9 9 6 11 11 7 12 12 8 10 10 8 13 13 6 7 7 14 25 25 16 21 21 15 26 26 17 27 27 18 28 28 15 29 29 14 30 30 19 20 20 18 31 31 17 32 32 22 33 33 23 34 34 24 35 35 24 36 36 23 37 37 119.4295 118.7935 121.7575 120.1883 119.0807 120.6868 118.9982 122.905 118.0412 115.9227 122.823 120.6351 121.2568 120.6813 118.0615 124.4457 120.6646 114.7819 121.3899 119.7943 118.7998 128.1003 119.1201 112.5906 121.2482 119.5384 119.1811 121.0309 120.1025 118.8624 120.4183 118.023 121.557 119.7887 119.95 120.2471 119.6535 119.8888 120.4519 121.9692 119.1828 118.716 120.4514 119.624 119.9245 119.3551 120.3697 120.2723 120.3159 119.6263 120.0492 120.7176 119.6204 119.6586 120.4615 119.4008 120.1377 120.0637 119.7546 120.1798 119.6883 120.2023 120.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 2 21 10 9 -1 184.5195 -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 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 12 12 3 3 7 7 4 4 10 10 4 4 8 8 5 5 13 13 5 5 8 8 3 3 25 25 6 6 21 21 4 4 26 26 5 5 27 27 7 7 28 28 9 9 29 29 10 10 20 20 10 10 19 19 12 12 31 31 16 16 33 33 16 16 34 34 19 19 35 35 20 20 36 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 11 6 11 7 12 7 12 14 25 14 25 8 10 8 10 15 26 15 26 8 13 8 13 17 27 17 27 1 7 1 7 16 21 16 21 1 6 1 6 18 28 18 28 15 29 15 29 19 20 19 20 14 30 14 30 18 31 18 31 17 32 17 32 11 30 11 30 22 33 22 33 23 34 23 34 13 32 13 32 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 1.3029 -176.2964 179.7263 2.1269 14.3431 -168.4248 -164.0319 13.2002 -0.4757 -179.0018 177.9093 -0.6168 -26.351 144.6673 151.2093 -37.7724 -2.2526 175.6662 -179.8396 -1.9208 -3.9845 175.7894 178.6483 -1.5778 -176.7721 3.9809 0.4851 -178.7619 -148.6156 35.1504 40.1548 -136.0792 173.2062 -12.1858 -16.1857 158.4223 162.8954 -20.715 -16.8842 159.5054 1.5892 -178.8819 -178.6299 0.899 -1.1186 -179.7502 177.4218 -1.2098 -48.0024 136.2293 137.0987 -38.6696 0.6682 179.7957 -177.2579 1.8696 0.6142 -179.3153 179.8704 -0.0592 -0.4642 178.9178 -179.9762 -0.5941 1.0279 -178.0947 179.6554 0.5328 -176.963 1.973 -1.1755 177.7604 178.1481 -2.5302 2.2411 -178.4372 -0.6301 179.9873 179.2992 -0.0834 -0.4567 179.6245 -179.3881 0.6931 -1.6681 178.8344 179.0105 -0.487 1.0574 -179.6364 -179.0244 0.2818 0.0027 -179.3041 179.498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 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6.661345 5.385722 9.147159 4.336798 7.295942 8.957663 7.016063 9.534097 8.694935 2.845867 9.211614 8.330339 2.451330 2.446299 5.036624 1.413069 1.416186 0.000000 6.153328 6.569143 2.180653 3.452199 2.759831 4.704675 4.152175 4.968606 1.094163 5.883931 3.904226 2.688340 5.121279 2.159929 3.426250 7.256489 4.024918 5.078855 7.917063 8.177685 6.081148 9.285071 9.501192 10.002925 0.000000 4.934437 2.930152 3.453952 2.180096 4.692296 2.736842 4.940117 4.129960 3.903311 2.826184 1.093737 5.969645 6.332980 3.426281 2.162558 4.106361 7.154838 7.317317 4.754601 5.072309 2.512208 6.080187 6.336470 6.770899 4.996438 0.000000 5.813431 7.252330 2.791360 4.195984 2.185774 4.966789 3.442725 4.726561 2.716025 6.171533 5.162875 1.094201 3.915206 4.059219 5.118248 7.325939 2.160919 3.436003 7.970248 8.122701 6.620632 9.216372 9.337291 9.837420 2.059815 6.204190 0.000000 2.484185 7.304849 4.666083 4.912586 3.450059 4.103576 2.160897 2.659646 5.922888 4.924289 6.295473 3.915238 1.094466 7.107184 7.265932 5.034630 3.442861 2.187827 5.004908 5.822254 6.198185 5.738963 6.447353 6.412724 6.143434 6.758570 5.009340 0.000000 7.392548 6.205769 3.453625 3.939911 4.705067 5.421365 5.924453 6.227618 2.173169 6.294338 3.433997 5.066565 7.148254 1.095126 2.182075 7.775304 6.450740 7.379687 8.490146 8.681119 6.050027 9.897328 10.059950 10.612711 2.482281 4.332451 4.506695 8.058326 0.000000 6.915531 4.601915 3.945120 3.453267 5.424622 4.693395 6.223486 5.911270 3.437206 5.121794 2.170988 6.327375 7.623694 2.183911 1.094699 6.515639 7.700781 8.275826 7.202815 7.396480 4.605395 8.551921 8.719353 9.238429 4.331836 2.486013 6.134086 8.304020 2.521160 0.000000 6.135258 8.897816 4.716837 5.950189 3.450806 6.214363 3.915195 5.409085 5.065907 7.372753 7.173472 2.170308 3.431368 6.458771 7.396707 8.179795 1.095572 2.181858 8.636461 8.881562 8.114138 9.667217 9.871116 10.238122 4.478819 8.114196 2.478375 4.354285 6.956082 8.457400 0.000000 4.899859 8.951276 5.433529 6.247487 3.954819 5.918875 3.445616 4.673109 6.311414 6.916246 7.643217 3.444921 2.175615 7.691564 8.277293 7.288762 2.185002 1.094857 7.462983 7.952507 7.976491 8.233218 8.661236 8.794677 6.088435 8.364413 4.336412 2.532676 8.435137 9.369102 2.516348 0.000000 2.368769 5.092078 5.399719 4.338355 5.491460 3.063172 4.498463 3.026298 6.647221 2.771184 4.880188 6.830804 5.184604 7.011202 6.235329 2.179646 7.294114 6.584016 1.090683 3.441653 3.999555 2.172906 3.920457 3.438314 7.512141 4.480498 7.672121 4.810043 8.072318 6.840908 8.385606 7.265474 0.000000 4.825602 2.992679 5.994939 4.983282 6.178174 3.946816 5.597148 4.635033 7.128858 2.718520 5.416959 7.308525 6.323788 7.416029 6.652666 2.186369 7.859931 7.428024 3.446168 1.095885 2.608476 3.917036 2.170046 3.437373 7.986874 5.063557 7.943168 6.224268 8.422684 7.199379 8.818852 8.125457 4.349949 0.000000 4.130364 6.672978 7.758177 6.725774 7.655878 5.340167 6.469630 5.109899 9.064279 4.716233 7.262458 8.900356 6.779008 9.462529 8.643420 3.446443 9.120232 8.158483 2.169550 3.916224 5.746797 1.095072 3.440767 2.179402 9.899501 6.746716 9.831212 6.079905 10.532196 9.189099 10.175558 8.602757 2.494729 5.011949 0.000000 5.881195 5.261938 8.176517 7.156431 8.149257 5.887628 7.260959 6.188437 9.417866 4.686777 7.637596 9.255752 7.664497 9.766018 8.953450 3.452470 9.558120 8.830741 3.925088 2.170515 4.889940 3.440713 1.095200 2.182768 10.256496 7.156042 10.029379 7.228083 10.803336 9.466988 10.513561 9.314804 5.015645 2.493470 4.349086 0.000000 5.619439 6.754178 8.900623 7.849708 8.767135 6.425498 7.626844 6.383834 10.230039 5.432437 8.381168 9.941689 7.867636 10.627418 9.779942 3.941598 10.115062 9.158822 3.443749 3.438949 6.095662 2.180642 2.182415 1.095733 11.073291 7.831335 10.847676 7.175854 11.706282 10.304947 11.122288 9.537246 4.342812 4.341321 2.514100 2.516379 0.000000 0.3652415 0.1898375 0.1379815 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= 258 259 259 259 259 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12690 LenP2D= 40789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.55D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 258 258 258 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -974.470303589399 -974.566858374630 -0.096554785231 -974.622182942559 -0.055324567928 -974.157478773615 0.464704168944 -974.746116087834 -0.588637314219 -974.778681732287 -0.032565644453 -974.779747729452 -0.001065997165 -974.779760802157 -0.000013072705 -974.779777977895 -0.000017175738 -974.779782179620 -0.000004201725 -974.779862872875 -0.000080693256 -974.779863452626 -0.000000579751 -974.779863145003 0.000000307623 -974.779863651950 -0.000000506947 -974.779863668097 -0.000000016147 -974.779863668790 -0.000000000693 -974.779863668964 -0.000000000174 -974.779863668989 -0.000000000025 -974.779863668966 0.000000000023 -974.779863669 19 9.710057519481e+02 -5.901071722595e+03 2.137900308584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02692666e+00 1.09510359e+00 -7.77573594e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046038781 0.031170985 0.059274431 -0.009868623 -0.077360335 -0.047937963 0.000394350 0.009087105 0.000967665 -0.006670780 0.003923190 -0.000859175 -0.000185570 -0.010971944 -0.003080671 0.026707208 0.007910704 0.014586968 -0.004769313 -0.003387002 0.003062196 0.043153538 -0.027270858 -0.056001941 0.007453481 0.001235811 -0.002175714 -0.023622224 -0.012424394 -0.010327166 -0.005116236 -0.008854904 0.000168873 0.006903173 -0.000535654 -0.002132287 -0.007021347 0.008176915 0.004857937 0.011498044 -0.002014799 -0.002229652 -0.003396779 -0.011935779 0.002123402 0.006733492 -0.002394165 0.000886626 0.011051293 0.002676538 -0.005541605 -0.004084978 0.011039786 0.002089843 0.001169500 -0.000495995 0.013495955 0.000785131 -0.003400923 -0.006691766 0.012927567 0.074332640 0.043133923 -0.003955016 0.002305192 0.008741136 -0.004148155 0.002384950 -0.009450643 -0.009538173 0.005815611 -0.000043934 0.002325029 0.000819223 0.000612521 -0.001687334 -0.000472521 0.000459664 0.002458537 -0.000829925 -0.001527772 -0.001593013 -0.000533395 0.000576638 0.003358239 -0.001864640 0.000086271 0.000126718 -0.003182915 0.000885891 0.002374009 0.001764587 -0.001485527 -0.000267403 0.004133112 -0.000607683 -0.001947404 -0.001357579 -0.002069293 0.001881987 -0.001699147 -0.003308117 -0.001654393 0.000863500 0.003404938 -0.001717710 0.001128272 -0.003853869 -0.004018065 0.002218752 -0.000090102 0.077360335 0.017019404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.797620154751 -974.797647865169 -0.000027710418 -974.797642751677 0.000005113492 -974.797648490894 -0.000005739216 -974.797648628859 -0.000000137965 -974.797648653086 -0.000000024227 -974.797648656345 -0.000000003260 -974.797648656541 -0.000000000196 -974.797648656608 -0.000000000067 -974.797648656650 -0.000000000042 -974.797648657 10 9.697572484081e+02 -5.843235333431e+03 2.109846298277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762592 -14.023175 -10.000616 -9.974080 -9.957445 -9.954158 -9.940454 -9.938989 -9.937354 -9.936155 -9.930766 -9.927275 -9.923889 -9.922929 -9.922375 -9.922189 -9.922035 -9.921719 -9.920431 -9.918204 -9.917584 -9.916060 -9.915197 -9.912888 -0.957641 -0.846865 -0.819307 -0.796517 -0.788122 -0.762752 -0.729756 -0.713054 -0.699031 -0.684341 -0.674062 -0.668687 -0.639001 -0.587246 -0.579861 -0.564467 -0.553537 -0.548111 -0.538425 -0.507015 -0.492977 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-0.00515 0.04982 0.05831 -0.02400 -0.02701 0.00167 0.05497 -0.04683 -0.01128 -0.00652 0.06083 0.02400 0.02565 -0.00036 0.05851 -0.01571 0.02069 -0.02680 0.01372 -0.00647 0.00521 -0.01641 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13254 0.85912 0.97640 0.87717 1.13234 1.24511 0.98555 0.29343 0.36036 0.32028 1.16045 0.82960 0.95393 0.76834 0.82518 0.96406 0.91117 0.21564 0.17788 0.19353 1.17433 0.81374 0.74916 0.48711 0.92070 0.90664 0.78131 -0.19070 -0.10665 0.21309 1.17432 0.81374 0.74614 0.49352 0.89941 0.91945 0.79264 -0.19225 -0.09256 0.21365 1.17435 0.81371 0.75220 0.48583 0.91389 0.91161 0.77620 -0.13128 -0.09404 0.15890 1.17438 0.81370 0.74725 0.54090 0.90038 0.88231 0.80005 -0.08364 0.00300 0.18563 1.17432 0.81374 0.74856 0.49605 0.89143 0.92270 0.80064 -0.15898 -0.06415 0.14331 1.17455 0.81363 0.78045 0.43362 0.86296 0.88669 0.73904 0.12999 0.26869 0.15104 1.17436 0.81398 0.75036 0.56224 0.93337 0.92545 0.76101 0.14932 0.08117 0.24674 1.17437 0.81380 0.75243 0.47838 0.93014 0.82931 0.83103 -0.14015 0.03103 0.12987 1.17438 0.81394 0.75509 0.55778 0.94732 0.91042 0.75469 0.17340 0.04344 0.22726 1.17435 0.81399 0.75034 0.55367 0.91472 0.92643 0.77926 0.16143 0.06987 0.23019 1.17440 0.81395 0.75590 0.56664 0.93478 0.92045 0.75074 0.15921 0.09668 0.21493 1.17441 0.81410 0.75502 0.54322 0.93438 0.92186 0.74733 0.09369 0.03542 0.23248 1.17440 0.81411 0.75480 0.54394 0.91122 0.94281 0.75437 -0.02446 0.15436 0.23543 1.17435 0.81381 0.75058 0.47780 0.86585 0.81152 0.92332 -0.06717 0.16679 -0.23023 1.17443 0.81408 0.75698 0.54011 0.91678 0.92304 0.75759 0.11854 0.01857 0.22085 1.17440 0.81412 0.75422 0.54331 0.89413 0.94428 0.76940 -0.01152 0.14973 0.21319 1.17444 0.81391 0.76142 0.54891 0.90683 0.75366 0.93245 0.07194 0.19128 0.17384 1.17439 0.81397 0.75350 0.56848 0.89570 0.78689 0.92538 0.08684 0.19346 0.17385 1.17461 0.81350 0.78214 0.39202 0.78011 0.88913 0.85224 0.25520 0.17936 0.18691 1.17440 0.81413 0.75466 0.52957 0.89462 0.78544 0.93026 0.03735 0.22584 0.09907 1.17440 0.81413 0.75419 0.53267 0.89766 0.78392 0.92685 0.07475 0.19691 0.08304 1.17444 0.81413 0.75815 0.54002 0.91478 0.77115 0.90795 0.15721 0.21943 -0.02514 0.51806 0.25143 0.51556 0.21766 0.51765 0.24994 0.51063 0.19976 0.51543 0.24956 0.51495 0.24626 0.51544 0.25090 0.51498 0.24595 0.51315 0.21350 0.51403 0.23597 0.51540 0.25060 0.51539 0.25245 0.51546 0.25144 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.182313 0.000222 0.251266 0.231934 0.238618 0.036047 0.232392 -0.240667 -0.398002 0.169799 -0.357715 -0.374267 -0.387680 -0.251910 -0.260978 0.313381 -0.240975 -0.245259 -0.328676 -0.372470 -0.305202 -0.245339 -0.238527 -0.232137 0.230514 0.266777 0.232408 0.289616 0.235010 0.238791 0.233657 0.239075 0.273354 0.250000 0.233999 0.232158 0.233095 0.00000 8.94469483e-01 6.86386238e-01 2.43919420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2735 1.7446 0.6200 2.9321 -108.4007 -133.8371 -142.8219 -4.7583 -2.7363 -10.8448 19.9525 -5.4839 -14.4687 -4.7583 -2.7363 -10.8448 -10.5767 17.2559 7.1729 64.8872 28.6603 -17.9249 -32.3406 5.4928 28.8812 0.4437 -5826.3177 -3005.1937 -695.9574 -249.8203 -157.2606 -57.4694 -265.6540 -120.4943 -168.3232 -1557.2664 -1211.2519 -778.1082 -81.0768 -89.8967 -46.8192 0 -974.7976487 8.35E-9 2.388E-5 14.8342262,-4.0771251,-10.7571011,-3.5376631,-2.0343704,-8.062825 C01 [X(C22H13N1O1)] 0.8944695 0.6863862 0.2439194 @ -0.000005681 0.000015915 0.000016668 -0.000003777 0.000020500 0.000009887 -0.000012667 -0.000016450 0.000006441 -0.000004771 0.000032453 -0.000012715 0.000018328 0.000008701 -0.000008271 0.000099556 0.000066846 0.000042965 0.000012249 -0.000025822 -0.000006177 -0.000032025 -0.000078198 -0.000021058 0.000003389 -0.000015020 -0.000000560 -0.000136437 0.000016899 -0.000016706 -0.000002032 -0.000012960 0.000009270 -0.000000694 0.000002484 0.000003136 -0.000004706 0.000014973 -0.000001845 0.000002691 0.000001605 -0.000002054 -0.000011959 0.000001117 0.000005458 0.000083615 -0.000028459 0.000012758 -0.000004317 0.000001306 0.000003617 0.000007938 -0.000006582 -0.000005062 -0.000011390 0.000023230 0.000021855 -0.000030450 0.000008397 -0.000012579 0.000027068 -0.000031386 -0.000030310 -0.000000829 0.000008964 -0.000022505 0.000020395 -0.000007731 -0.000006498 -0.000009158 0.000009016 0.000016289 -0.000001540 0.000008431 0.000003748 -0.000003593 -0.000001143 0.000001942 0.000000141 -0.000013646 -0.000001661 0.000004144 -0.000001844 -0.000001121 -0.000002225 -0.000001574 0.000003303 -0.000004926 -0.000001791 -0.000004997 0.000003149 -0.000004974 -0.000000088 0.000003331 -0.000001344 0.000003222 -0.000004995 -0.000005194 -0.000005098 -0.000004617 0.000003560 -0.000001641 0.000000483 0.000002530 0.000001102 0.000003235 0.000000428 -0.000001649 0.000003076 0.000006762 0.000000939 294.2414999999998 AuxInfo=1/0/N:24,22,23,14,17,15,18,19,20,9,12,11,13,21,16,3,5,4,7,10,6,8,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:37O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s6;s4;s5;s7;s9;s11s14;s10;s12;s13s17;s16;s16;s2s10;s19;s20;s22s23;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000282571 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C22H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:24,22,23,14,17,15,18,19,20,9,12,11,13,21,16,3,5,4,7,10,6,8,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:37O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s6;s4;s5;s7;s9;s11s14;s10;s12;s13s17;s16;s16;s2s10;s19;s20;s22s23;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13336.inp" -scrdir="/scratch/" chk=000282571-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282571 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000033 0.030356 0.010994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.970730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.8341336520 266 628 266 80 80 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:24,22,23,14,17,15,18,19,20,9,12,11,13,21,16,3,5,4,7,10,6,8,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:37O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s6;s4;s5;s7;s9;s11s14;s10;s12;s13s17;s16;s16;s2s10;s19;s20;s22s23;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.670552 0.000000 4.157572 4.903149 0.000000 3.674099 3.736448 1.435266 0.000000 3.681635 5.773749 1.480701 2.518116 0.000000 2.457840 3.576666 2.528484 1.481491 2.907931 0.000000 2.405225 5.812851 2.506978 2.895418 1.428744 2.526832 0.000000 1.270334 4.970779 2.923597 2.531541 2.547952 1.504869 1.494804 0.000000 5.529605 5.575923 1.419393 2.457055 2.533674 3.817685 3.800892 4.321172 0.000000 3.042030 2.642893 3.754538 2.532753 4.185369 1.402613 3.709248 2.526479 4.937340 0.000000 4.801775 3.406227 2.463137 1.422237 3.814840 2.523529 4.304731 3.799814 2.810567 3.068032 0.000000 4.839124 6.954248 2.549390 3.828799 1.421361 4.311854 2.443548 3.829283 3.012602 5.539493 5.008574 0.000000 2.835438 7.013570 3.815364 4.313031 2.474361 3.799869 1.418672 2.498448 4.987406 4.816575 5.723033 2.821246 0.000000 6.333006 5.343155 2.465855 2.844798 3.828028 4.326249 4.957836 5.165262 1.408331 5.221641 2.439402 4.419024 6.243618 0.000000 6.025225 4.336092 2.850600 2.465491 4.330470 3.820062 5.160840 4.954066 2.442200 4.444776 1.407029 5.253210 6.553198 1.414687 0.000000 3.033772 3.459047 5.090010 3.950407 5.254854 2.603154 4.440714 3.111912 6.353889 1.492098 4.502040 6.565425 5.240814 6.698016 5.896382 0.000000 5.061923 7.967315 3.835683 4.977959 2.463491 5.150959 2.819714 4.313712 4.411162 6.320639 6.260047 1.408640 2.437840 5.819122 6.618217 7.117272 0.000000 4.237331 8.002519 4.338772 5.180908 2.859978 4.952757 2.451654 3.800008 5.239978 6.024538 6.567660 2.453391 1.406310 6.611478 7.183522 6.550533 1.417879 0.000000 2.750875 4.698149 5.746134 4.643540 5.802038 3.251571 4.787595 3.339348 7.038017 2.549854 5.201654 7.122579 5.421509 7.410414 6.602813 1.423474 7.553303 6.813904 0.000000 4.189416 3.533553 6.072259 4.996463 6.182805 3.751624 5.405182 4.257067 7.301197 2.517120 5.492881 7.389381 6.069551 7.630576 6.828669 1.426256 7.871716 7.291781 2.451819 0.000000 4.476247 1.198089 4.176634 2.922227 4.913169 2.457246 4.775979 3.818250 5.080534 1.447367 2.923008 6.185318 5.963701 5.066625 4.125841 2.445493 7.126028 7.039521 3.668527 2.874876 0.000000 3.752299 5.703957 7.112288 6.041734 7.056386 4.625891 5.932132 4.557148 8.427533 3.837255 6.587911 8.318167 6.343640 8.817438 7.990038 2.458580 8.606500 7.722079 1.410939 2.821246 4.801273 0.000000 4.894506 4.800470 7.371806 6.313920 7.362107 4.985958 6.428554 5.257069 8.643211 3.816537 6.821496 8.535385 6.889996 9.001312 8.178898 2.463073 8.872181 8.130218 2.829892 1.407646 4.232549 2.446350 0.000000 4.716892 5.756502 7.828672 6.760980 7.750094 5.345854 6.661345 5.385721 9.147160 4.336798 7.295942 8.957663 7.016062 9.534098 8.694935 2.845867 9.211613 8.330340 2.451330 2.446299 5.036623 1.413069 1.416186 0.000000 6.153328 6.569144 2.180652 3.452198 2.759831 4.704675 4.152174 4.968606 1.094163 5.883931 3.904226 2.688340 5.121279 2.159928 3.426249 7.256488 4.024918 5.078856 7.917063 8.177685 6.081148 9.285071 9.501191 10.002925 0.000000 4.934437 2.930152 3.453952 2.180096 4.692295 2.736842 4.940116 4.129960 3.903311 2.826184 1.093737 5.969645 6.332980 3.426282 2.162558 4.106361 7.154838 7.317317 4.754601 5.072309 2.512208 6.080187 6.336470 6.770900 4.996437 0.000000 5.813431 7.252331 2.791360 4.195984 2.185775 4.966789 3.442725 4.726561 2.716026 6.171534 5.162876 1.094200 3.915207 4.059219 5.118249 7.325939 2.160919 3.436003 7.970249 8.122701 6.620632 9.216372 9.337291 9.837420 2.059816 6.204190 0.000000 2.484185 7.304850 4.666082 4.912586 3.450059 4.103575 2.160897 2.659646 5.922888 4.924288 6.295472 3.915238 1.094465 7.107184 7.265932 5.034630 3.442861 2.187827 5.004908 5.822253 6.198184 5.738962 6.447353 6.412724 6.143434 6.758570 5.009340 0.000000 7.392547 6.205769 3.453626 3.939911 4.705067 5.421365 5.924453 6.227618 2.173169 6.294338 3.433997 5.066565 7.148254 1.095125 2.182075 7.775303 6.450740 7.379688 8.490147 8.681119 6.050027 9.897327 10.059950 10.612710 2.482281 4.332450 4.506696 8.058326 0.000000 6.915531 4.601915 3.945120 3.453267 5.424622 4.693395 6.223486 5.911270 3.437206 5.121794 2.170988 6.327375 7.623694 2.183911 1.094699 6.515638 7.700781 8.275826 7.202815 7.396480 4.605396 8.551921 8.719353 9.238429 4.331836 2.486013 6.134086 8.304020 2.521160 0.000000 6.135258 8.897816 4.716837 5.950189 3.450806 6.214362 3.915195 5.409085 5.065907 7.372753 7.173472 2.170308 3.431369 6.458770 7.396706 8.179795 1.095572 2.181858 8.636462 8.881562 8.114138 9.667217 9.871117 10.238122 4.478819 8.114196 2.478374 4.354286 6.956082 8.457400 0.000000 4.899858 8.951276 5.433529 6.247487 3.954819 5.918874 3.445616 4.673109 6.311414 6.916246 7.643217 3.444921 2.175615 7.691563 8.277293 7.288761 2.185002 1.094857 7.462983 7.952506 7.976490 8.233217 8.661236 8.794677 6.088435 8.364413 4.336412 2.532676 8.435137 9.369101 2.516348 0.000000 2.368769 5.092079 5.399719 4.338356 5.491460 3.063172 4.498463 3.026298 6.647221 2.771184 4.880188 6.830804 5.184603 7.011203 6.235329 2.179647 7.294114 6.584016 1.090684 3.441654 3.999555 2.172906 3.920457 3.438314 7.512141 4.480498 7.672122 4.810043 8.072318 6.840908 8.385606 7.265474 0.000000 4.825601 2.992679 5.994939 4.983282 6.178173 3.946815 5.597148 4.635032 7.128858 2.718520 5.416958 7.308525 6.323787 7.416029 6.652666 2.186369 7.859931 7.428025 3.446168 1.095885 2.608475 3.917036 2.170046 3.437374 7.986873 5.063556 7.943168 6.224268 8.422684 7.199379 8.818852 8.125456 4.349950 0.000000 4.130365 6.672979 7.758177 6.725775 7.655878 5.340167 6.469630 5.109899 9.064280 4.716233 7.262458 8.900356 6.779008 9.462530 8.643421 3.446444 9.120232 8.158483 2.169550 3.916224 5.746796 1.095073 3.440767 2.179402 9.899501 6.746717 9.831212 6.079905 10.532197 9.189100 10.175559 8.602757 2.494729 5.011950 0.000000 5.881195 5.261938 8.176518 7.156431 8.149257 5.887628 7.260959 6.188436 9.417866 4.686777 7.637596 9.255752 7.664496 9.766018 8.953450 3.452470 9.558120 8.830741 3.925088 2.170515 4.889940 3.440713 1.095200 2.182768 10.256496 7.156042 10.029379 7.228083 10.803336 9.466988 10.513561 9.314804 5.015645 2.493471 4.349085 0.000000 5.619439 6.754178 8.900623 7.849708 8.767134 6.425498 7.626844 6.383834 10.230039 5.432437 8.381168 9.941689 7.867635 10.627418 9.779941 3.941598 10.115062 9.158821 3.443748 3.438948 6.095661 2.180642 2.182415 1.095733 11.073290 7.831335 10.847676 7.175854 11.706282 10.304947 11.122288 9.537245 4.342812 4.341320 2.514100 2.516379 0.000000 C22H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:24,22,23,14,17,15,18,19,20,9,12,11,13,21,16,3,5,4,7,10,6,8,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:37O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s6;s4;s5;s7;s9;s11s14;s10;s12;s13s17;s16;s16;s2s10;s19;s20;s22s23;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3652415 0.1898375 0.1379815 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= 14535 NPrTT= 76009 LenC2= 12690 LenP2D= 40789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.55D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -974.499826008393 -974.514535033187 -0.014709024795 -974.385417551372 0.129117481815 -974.534025529182 -0.148607977810 -974.761069431100 -0.227043901918 -974.787206729770 -0.026137298670 -974.794517844573 -0.007311114803 -974.797007159865 -0.002489315292 -974.797393112157 -0.000385952292 -974.797568345593 -0.000175233436 -974.797577898152 -0.000009552558 -974.797582331033 -0.000004432881 -974.797645175888 -0.000062844856 -974.797645683233 -0.000000507345 -974.797645463430 0.000000219803 -974.797645777593 -0.000000314163 -974.797645807209 -0.000000029617 -974.797645809786 -0.000000002577 -974.797645809984 -0.000000000198 -974.797645810028 -0.000000000044 -974.797645810068 -0.000000000040 -974.797645810 21 9.697572284850e+02 -5.843235349756e+03 2.109846341809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061397. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.54D+03 2.33D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.73D+02 3.31D+00. 111 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.89D+00 9.44D-02. 111 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.41D-03 2.91D-03. 97 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 3.15D-07 5.60D-05. 19 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 4.26D-11 4.20D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 7.16D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 563 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.927 11.542 291.915 2.729 3.980 148.832 806.906 24.716 629.494 7.028 48.561 322.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4277.900S 2018-03-30T23:37:55.000+02:00 -18.76259 -14.02317 -10.00061 -9.97408 -9.95744 -9.95417 -9.94045 -9.93898 -9.93735 -9.93616 -9.93077 -9.92728 -9.92389 -9.92292 -9.92238 -9.92219 -9.92203 -9.92172 -9.92043 -9.91820 -9.91759 -9.91606 -9.91520 -9.91289 -0.95764 -0.84686 -0.81931 -0.79652 -0.78812 -0.76275 -0.72975 -0.71305 -0.69903 -0.68434 -0.67406 -0.66869 -0.63900 -0.58724 -0.57986 -0.56447 -0.55354 -0.54811 -0.53842 -0.50702 -0.49298 -0.47720 -0.46619 -0.44612 -0.43696 -0.42800 -0.41726 -0.41237 -0.40589 -0.40300 -0.39304 -0.39145 -0.38968 -0.38525 -0.38150 -0.36770 -0.34880 -0.34620 -0.34007 -0.33617 -0.32986 -0.32613 -0.32211 -0.31741 -0.31152 -0.31056 -0.30574 -0.29802 -0.27369 -0.26893 -0.24931 -0.24225 -0.23745 -0.22445 -0.21810 -0.20285 -0.13572 -0.07914 -0.07707 -0.04825 -0.04384 -0.04234 -0.02635 -0.00928 -0.00378 0.04452 0.07480 0.08147 0.08816 0.09097 0.09799 0.10864 0.11339 0.12134 0.12182 0.12571 0.12846 0.13479 0.13754 0.14188 0.15269 0.15776 0.17011 0.17653 0.18071 0.18802 0.19190 0.20558 0.21144 0.21467 0.21633 0.22098 0.22650 0.23102 0.23587 0.23977 0.24820 0.25770 0.26001 0.26485 0.27260 0.27864 0.28196 0.28332 0.29000 0.29934 0.30220 0.30917 0.31539 0.31748 0.33092 0.33407 0.33483 0.34288 0.34824 0.34955 0.35546 0.35778 0.36182 0.36205 0.36772 0.37090 0.37622 0.37770 0.37958 0.38291 0.38741 0.39187 0.39537 0.40127 0.40460 0.40794 0.41350 0.41539 0.42248 0.42926 0.43497 0.44149 0.44804 0.45870 0.46068 0.46735 0.47427 0.47867 0.49086 0.50213 0.50553 0.51284 0.52231 0.53581 0.54972 0.55884 0.56941 0.57169 0.57910 0.58478 0.59875 0.60197 0.60588 0.61453 0.61844 0.62560 0.63581 0.64090 0.64966 0.66462 0.67048 0.67810 0.69489 0.70423 0.70695 0.72645 0.75066 0.76529 0.80714 0.81727 0.82353 0.83588 0.85206 0.86748 0.89245 0.90869 0.91670 0.92610 0.93838 0.94881 0.95610 0.96456 0.97106 0.97352 0.98348 0.98780 1.01459 1.02899 1.04128 1.06180 1.10026 1.10425 1.12059 1.12163 1.15079 1.16107 1.16882 1.19372 1.19463 1.21433 1.22320 1.22967 1.27289 1.27709 1.28593 1.34333 1.35399 1.36848 1.45260 1.48447 1.49842 1.70434 22.22910 22.39591 22.43847 22.47734 22.53736 22.54755 22.55580 22.57518 22.58946 22.60092 22.61669 22.62896 22.65869 22.66202 22.67326 22.69277 22.70147 22.73181 22.74747 22.76539 22.77489 22.78917 31.48789 41.55204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.182374 0.000197 0.251187 0.232092 0.238889 0.035949 0.232231 -0.240449 -0.398114 0.169673 -0.357817 -0.374374 -0.387666 -0.251914 -0.260998 0.313494 -0.240930 -0.245252 -0.328691 -0.372538 -0.305090 -0.245379 -0.238523 -0.232096 0.230516 0.266819 0.232431 0.289598 0.235014 0.238801 0.233646 0.239066 0.273323 0.250024 0.234016 0.232157 0.233081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.182374 0.000197 0.251187 0.232092 0.238889 0.035949 0.232231 -0.240449 -0.167598 0.169673 -0.090998 -0.141942 -0.098068 -0.016900 -0.022196 0.313494 -0.007284 -0.006186 -0.055368 -0.122514 -0.305090 -0.011363 -0.006366 0.000986 0.00000 9.21900810e-01 -6.79239228e-01 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