Gaussian 09 GINC-KIMIK2025 CBGUSER 000095033 EM64L-G09RevD.01 21-Jun-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 280.1967999999998 0 1 AuxInfo=1/0/N:13,14,22,20,21,15,18,19,16,12,17,9,7,8,10,11,4,6,3,5,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:38O1O1NNNN2C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s6s7;s4s6;s1s5s7;s2s3s5;s9;s3;s5;s12;s15;s16;s17;s17;s18;s19;s20s21;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31142.inp" -scrdir="/scratch/" chk=000095033.chk nprocshared=4 mem=7GB #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 000095033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 10 11 8 11 13 7 9 23 10 11 14 8 9 8 10 12 15 24 25 26 27 28 29 30 31 16 32 17 33 18 19 20 34 21 35 22 36 22 37 38 1.2276 1.2362 1.3882 1.4174 1.4577 1.3654 1.3711 1.0117 1.4202 1.4418 1.4588 1.3691 1.3171 1.3682 1.4271 1.4749 1.5197 1.0976 1.0978 1.0929 1.0943 1.0944 1.0923 1.0946 1.0947 1.3422 1.0863 1.4723 1.0877 1.3861 1.3861 1.3948 1.0854 1.3948 1.0868 1.3949 1.0862 1.3949 1.0861 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 11 7 7 9 10 10 11 8 4 4 8 3 3 6 4 4 6 1 1 5 2 2 3 9 9 9 15 15 24 3 3 3 26 26 27 5 5 5 29 29 30 12 12 16 15 15 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 13 13 9 23 23 11 14 14 9 8 10 10 6 7 7 6 12 12 5 7 7 3 5 5 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.511 119.8903 120.5987 106.9541 126.5396 126.5062 126.732 116.6355 116.6325 104.251 105.0558 130.3843 124.5599 126.4 121.9077 111.6923 112.0468 121.2736 126.6795 125.2998 123.2166 111.4836 122.383 121.8112 115.8058 115.3607 108.6615 109.5474 107.3559 109.9731 105.4485 111.5505 108.9581 108.9579 108.8252 108.8169 109.7155 112.8196 108.6022 108.6068 109.272 109.2662 108.1667 123.8823 114.5519 121.5533 125.1538 119.0269 115.8188 119.364 119.3664 121.2697 119.3619 123.1668 117.4566 119.3666 121.5029 119.1304 120.0054 120.0381 119.9557 120.0002 120.0132 119.9867 119.9962 120.0002 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 8 8 13 13 8 8 8 11 11 11 9 9 23 23 7 7 23 23 11 11 14 14 10 10 14 14 10 10 10 11 11 11 9 9 8 8 4 4 10 10 4 4 8 8 4 4 4 6 6 6 9 9 24 24 25 25 12 12 32 32 15 15 33 33 16 16 19 19 16 16 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 3 3 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 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 11 11 11 11 13 13 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 8 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 7 6 7 2 5 2 5 26 27 28 26 27 28 8 10 8 10 6 12 6 12 1 7 1 7 2 3 2 3 29 30 31 29 30 31 3 7 4 12 3 6 3 6 1 5 1 5 15 24 25 15 24 25 16 32 16 32 16 32 17 33 17 33 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 179.9884 0.0126 -0.0101 -179.9859 -179.9898 -0.0447 0.0088 179.9538 179.9926 59.8275 -59.8526 -0.0059 -120.1711 120.1489 0.0094 179.9507 -179.8792 0.0621 -0.002 -179.9435 179.8866 -0.0548 -179.9409 -0.0239 0.0508 179.9678 179.9985 0.0531 0.0068 -179.9386 0.1102 -121.1845 121.4007 -179.8972 58.8081 -58.6067 -179.9654 0.0125 -0.0062 179.9314 179.9652 -0.0138 0.0194 -179.9596 -0.0259 -179.945 179.9053 -0.0137 89.9374 -149.4971 -34.7723 -89.9949 30.5705 145.2954 -116.1902 65.0822 122.5356 -56.192 8.2978 -170.4298 179.2648 -0.4687 -2.0934 178.1731 -20.0037 160.0087 159.7374 -20.2502 -179.9907 -1.4211 -0.0034 178.5662 -179.9938 -0.0856 0.0189 179.9271 -0.0138 179.6729 -178.6645 1.0223 -0.0172 179.9974 -179.9276 0.0871 0.0153 179.9326 -179.6717 0.2456 0.0003 -179.917 179.9856 0.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 10915 LenP2D= 34440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.77D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00217 0.00345 0.00914 0.00928 0.01174 0.01277 0.01394 0.01488 0.01621 0.01722 0.01812 0.01937 0.02027 0.02052 0.02131 0.02155 0.02157 0.02157 0.02159 0.02180 0.02201 0.02216 0.02246 0.02324 0.02754 0.02879 0.04192 0.04830 0.04995 0.06354 0.07574 0.07613 0.07789 0.07797 0.10228 0.13710 0.15652 0.15868 0.15998 0.16000 0.16000 0.16001 0.16003 0.16007 0.16020 0.16024 0.16040 0.16095 0.16394 0.16610 0.21044 0.21999 0.22004 0.22447 0.22976 0.23382 0.23990 0.24216 0.24905 0.24991 0.25005 0.25015 0.25029 0.25109 0.25361 0.28011 0.29001 0.30789 0.33934 0.34009 0.34276 0.34299 0.34314 0.34375 0.34502 0.34714 0.34916 0.35143 0.35218 0.35263 0.35266 0.35310 0.35340 0.35520 0.36711 0.37205 0.37394 0.38161 0.39989 0.40535 0.42398 0.42688 0.43338 0.43697 0.45721 0.46423 0.46598 0.46951 0.47102 0.48471 0.48751 0.52577 0.53606 0.57729 0.58924 0.87365 0.91293 RFO step: Lambda=-9.38127875D-08. 1 2 3 0.00210871 0.00000249 0.00000000 0.00000073 0.00000016 0.00000016 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 A66 A67 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 2.39879 2.38852 2.61960 2.67842 2.78827 2.64161 2.62098 1.92926 2.72374 2.69492 2.79862 2.62803 2.57824 2.65137 2.71689 2.84744 2.86627 2.09032 2.09468 2.07786 2.08420 2.08411 2.07843 2.08290 2.08290 2.57824 2.07711 2.79232 2.08190 2.69252 2.68993 2.66227 2.07070 2.66658 2.07373 2.67694 2.07069 2.67094 2.07023 2.07006 2.08828 2.10518 2.08972 1.87884 2.19693 2.20729 2.21787 2.05371 2.01161 1.82241 1.82920 2.28808 2.16586 2.21309 2.12150 1.94858 1.94573 2.14964 2.18738 2.13933 2.20799 1.93586 2.13102 2.11518 2.03698 1.97390 1.85989 1.91070 1.93938 1.91789 1.85773 1.87767 1.92149 1.92079 1.92381 1.92412 1.89612 1.87223 1.92145 1.92143 1.93004 1.93016 1.88885 2.15914 2.01958 2.10446 2.22588 2.04976 2.00750 2.15136 2.07011 2.06172 2.10752 2.09567 2.08000 2.11489 2.07958 2.08871 2.10212 2.08985 2.09122 2.09477 2.09234 2.09607 2.08536 2.09787 2.09995 3.13270 -0.00184 -0.00971 3.13893 3.13985 -0.00184 -0.00093 3.14056 -3.13582 1.05055 -1.03904 0.00495 -2.09187 2.10173 -0.00127 3.13101 -3.12685 0.00542 -0.00129 3.11009 3.12418 -0.04763 -3.14048 0.00126 0.00256 -3.13889 -3.13959 0.00211 0.00059 -3.14090 -0.00118 -2.10221 2.09999 -3.14149 1.04065 -1.04033 -3.13926 -0.00413 0.00327 -3.10732 3.13893 0.00341 0.00581 -3.12971 0.00584 -3.13590 3.13656 -0.00518 0.60633 2.74221 -1.53854 -2.56973 -0.43385 1.56859 -2.03709 1.10812 2.15521 -0.98277 0.10378 -3.03420 -3.13398 -0.00299 0.00382 3.13482 -0.01761 3.12549 3.13436 -0.00573 -3.14001 0.00144 0.00008 3.14154 3.14090 -0.00132 0.00074 -3.14149 -0.00057 3.14059 3.14117 -0.00087 -0.00107 3.14136 3.14116 0.00040 0.00024 3.14117 -3.14092 0.00002 0.00057 -3.14036 3.14133 0.00039 0.00006 0.00006 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00001 -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 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00005 -0.00007 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00000 0.00001 0.00001 -0.00010 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 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-0.00179 -0.00209 -0.00224 -0.00209 -0.00239 -0.00125 -0.00118 -0.00150 -0.00143 -0.00128 -0.00121 0.00073 0.00067 0.00065 0.00060 0.00090 0.00068 0.00096 0.00074 -0.00004 0.00029 0.00018 0.00051 0.00013 0.00018 -0.00008 -0.00003 -0.00014 -0.00009 -0.00047 -0.00043 -0.00005 -0.00008 -0.00011 -0.00014 0.00000 0.00016 -0.00005 0.00011 0.00010 -0.00006 0.00012 -0.00003 2.39883 2.38859 2.61954 2.67845 2.78830 2.64169 2.62093 1.92928 2.72388 2.69484 2.79868 2.62804 2.57835 2.65139 2.71678 2.84738 2.86611 2.09035 2.09475 2.07786 2.08420 2.08411 2.07845 2.08288 2.08289 2.57824 2.07715 2.79222 2.08187 2.69259 2.68995 2.66218 2.07072 2.66655 2.07375 2.67697 2.07069 2.67090 2.07023 2.07005 2.08826 2.10525 2.08967 1.87885 2.19694 2.20727 2.21787 2.05368 2.01164 1.82238 1.82918 2.28809 2.16588 2.21304 2.12152 1.94861 1.94575 2.14952 2.18748 2.13925 2.20810 1.93584 2.13098 2.11521 2.03699 1.97399 1.86004 1.91053 1.93937 1.91804 1.85747 1.87760 1.92149 1.92077 1.92387 1.92418 1.89608 1.87218 1.92141 1.92138 1.93009 1.93019 1.88890 2.15934 2.01948 2.10437 2.22592 2.04977 2.00746 2.15154 2.07002 2.06162 2.10755 2.09562 2.08001 2.11496 2.07951 2.08872 2.10215 2.08981 2.09123 2.09477 2.09234 2.09608 2.08533 2.09792 2.09993 3.13292 -0.00159 -0.00957 3.13911 3.13986 -0.00173 -0.00085 3.14075 -3.13562 1.05071 -1.03881 0.00508 -2.09177 2.10189 -0.00120 3.13188 -3.12696 0.00612 -0.00165 3.10947 3.12399 -0.04808 -3.14088 0.00130 0.00228 -3.13873 -3.13975 0.00184 0.00030 -3.14129 -0.00126 -2.10231 2.09989 -3.14147 1.04067 -1.04031 -3.13968 -0.00458 0.00376 -3.10656 3.13914 0.00365 0.00529 -3.13020 0.00572 -3.13648 3.13738 -0.00483 0.60438 2.74042 -1.54063 -2.57197 -0.43594 1.56620 -2.03834 1.10694 2.15371 -0.98420 0.10250 -3.03541 -3.13326 -0.00232 0.00448 3.13541 -0.01671 3.12617 3.13532 -0.00499 -3.14006 0.00173 0.00026 -3.14114 3.14103 -0.00114 0.00065 -3.14152 -0.00071 3.14049 3.14069 -0.00129 -0.00113 3.14128 3.14105 0.00026 0.00024 3.14133 -3.14096 0.00013 0.00067 -3.14042 3.14145 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.009392 0.002107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.799341e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 10 11 8 11 13 7 9 23 10 11 14 8 9 8 10 12 15 24 25 26 27 28 29 30 31 16 32 17 33 18 19 20 34 21 35 22 36 22 37 38 1.2694 1.2639 1.3862 1.4174 1.4755 1.3979 1.387 1.0209 1.4413 1.4261 1.481 1.3907 1.3643 1.403 1.4377 1.5068 1.5168 1.1062 1.1085 1.0996 1.1029 1.1029 1.0999 1.1022 1.1022 1.3643 1.0992 1.4776 1.1017 1.4248 1.4235 1.4088 1.0958 1.4111 1.0974 1.4166 1.0958 1.4134 1.0955 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 11 7 7 9 10 10 11 8 4 4 8 3 3 6 4 4 6 1 1 5 2 2 3 9 9 9 15 15 24 3 3 3 26 26 27 5 5 5 29 29 30 12 12 16 15 15 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 13 13 9 23 23 11 14 14 9 8 10 10 6 7 7 6 12 12 5 7 7 3 5 5 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.6499 120.6179 119.7322 107.6495 125.8751 126.4684 127.0747 117.6687 115.2565 104.4164 104.8057 131.0976 124.0945 126.8005 121.553 111.6455 111.4824 123.1653 125.3274 122.5748 126.5084 110.9168 122.0987 121.1909 116.7104 113.0961 106.5641 109.4749 111.1183 109.8869 106.44 107.5824 110.0933 110.0534 110.2263 110.2437 108.6398 107.2707 110.0911 110.0896 110.5832 110.59 108.2234 123.7095 115.7132 120.5769 127.5334 117.4427 115.0215 123.2637 118.6084 118.1278 120.7518 120.0728 119.1755 121.1742 119.1514 119.6744 120.4426 119.7396 119.8178 120.0215 119.8825 120.096 119.4821 120.1993 120.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 13 13 8 8 13 13 8 8 8 11 11 11 9 9 23 23 7 7 23 23 11 11 14 14 10 10 14 14 10 10 10 11 11 11 9 9 8 8 4 4 10 10 4 4 8 8 4 4 4 6 6 6 9 9 24 24 25 25 12 12 32 32 15 15 33 33 16 16 19 19 16 16 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 3 3 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 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 11 11 11 11 13 13 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 8 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 7 6 7 2 5 2 5 26 27 28 26 27 28 8 10 8 10 6 12 6 12 1 7 1 7 2 3 2 3 29 30 31 29 30 31 3 7 4 12 3 6 3 6 1 5 1 5 15 24 25 15 24 25 16 32 16 32 16 32 17 33 17 33 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 179.4905 -0.1055 -0.5566 179.8475 179.9003 -0.1056 -0.053 179.941 -179.6692 60.1921 -59.5324 0.2837 -119.855 120.4205 -0.0728 179.3934 -179.1556 0.3106 -0.0737 178.195 179.0022 -2.7292 -179.9361 0.072 0.1467 -179.8452 -179.885 0.1209 0.0339 -179.9601 -0.0674 -120.448 120.3206 -179.9943 59.625 -59.6063 -179.8664 -0.2369 0.1873 -178.0363 179.8472 0.1953 0.3329 -179.319 0.3348 -179.6737 179.7116 -0.2969 34.74 157.1171 -88.1518 -147.2348 -24.8577 89.8735 -116.7168 63.4904 123.4844 -56.3083 5.946 -173.8467 -179.564 -0.1712 0.2191 179.6119 -1.009 179.0771 179.5857 -0.3282 -179.9095 0.0825 0.0048 -180.0033 179.9605 -0.0757 0.0421 -179.994 -0.0324 179.9424 179.9756 -0.0496 -0.0614 179.9866 179.975 0.0229 0.0135 179.976 -179.9613 0.0012 0.0329 -179.9296 179.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 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8.3070 4.3799 4.4481 -3.2734 168.5321 -36.4528 -6.4496 -3.2727 60.8204 -12.4206 32.3359 4.9841 6.4689 -34.5255 -11999.2798 -1445.2465 -926.5315 -10.4536 429.4440 118.1792 4.4735 69.3312 -10.8718 -2225.2678 -2131.2704 -374.1773 17.0059 -58.1180 -33.8754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:13,14,22,20,21,15,18,19,16,12,17,9,7,8,10,11,4,6,3,5,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:38O1O1NNNN2C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s6s7;s4s6;s1s5s7;s2s3s5;s9;s3;s5;s12;s15;s16;s17;s17;s18;s19;s20s21;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723417 0.000000 4.203098 2.347418 0.000000 3.111997 5.445330 3.548707 0.000000 2.378852 2.344849 2.420680 3.742010 0.000000 4.728223 4.822495 2.483008 2.274001 4.125283 0.000000 2.418660 4.085379 2.434274 1.397881 2.371526 2.311281 0.000000 3.693068 3.588455 1.386232 2.219230 2.744998 1.390696 1.403042 0.000000 4.414808 5.760156 3.531166 1.386962 4.536948 1.364348 2.247978 2.177213 0.000000 1.269382 3.698444 2.934389 2.581339 1.441344 3.684451 1.437719 2.509395 3.663505 0.000000 3.712189 1.263950 1.417357 4.183270 1.426091 3.745616 2.821822 2.423736 4.563175 2.567009 0.000000 5.650890 7.234828 4.955919 2.545714 6.028437 2.551354 3.697007 3.647086 1.506798 5.064936 6.056610 0.000000 5.678588 2.828605 1.475491 4.688560 3.783336 2.974910 3.784972 2.486397 4.285956 4.409795 2.502064 5.507487 0.000000 2.822867 2.724824 3.748597 5.047464 1.480967 5.606247 3.745491 4.224734 5.967291 2.500632 2.455454 7.440151 4.957457 0.000000 5.792360 8.147465 5.984326 2.969001 6.649453 3.762138 4.304376 4.625661 2.522710 5.489854 6.922025 1.516763 6.705273 7.956536 0.000000 6.289680 9.157297 7.058817 3.762626 7.482530 4.897088 5.159838 5.674745 3.582180 6.205511 7.906581 2.541448 7.860272 8.705323 1.364345 0.000000 6.949754 10.252667 8.256148 4.842328 8.428041 6.210591 6.206079 6.878999 4.881800 7.078190 8.994942 3.946028 9.137085 9.538612 2.549752 1.477634 0.000000 7.160157 10.481292 8.569634 5.283272 8.654661 6.650819 6.549529 7.242611 5.391925 7.333313 9.249199 4.608594 9.464047 9.705859 3.092332 2.554030 1.424819 0.000000 7.772867 11.318210 9.360803 5.879575 9.413299 7.336603 7.236279 7.978675 5.990034 8.023624 10.054366 5.025754 10.272427 10.459641 3.791896 2.494767 1.423452 2.443080 0.000000 8.120263 11.692257 9.869370 6.561910 9.782954 8.032093 7.784050 8.560144 6.771854 8.438636 10.468900 6.013066 10.807090 10.732693 4.498093 3.836665 2.463254 1.408815 2.816600 0.000000 8.669169 12.451632 10.567387 7.055117 10.463809 8.612426 8.374116 9.195179 7.261230 9.048846 11.190321 6.342624 11.525255 11.422483 5.009515 3.802697 2.469187 2.826037 1.411092 2.444412 0.000000 8.831522 12.628796 10.802225 7.355697 10.637189 8.923647 8.621934 9.459060 7.603333 9.240811 11.384383 6.765166 11.773359 11.553178 5.299863 4.331841 2.855096 2.452299 2.446349 1.416573 1.413402 0.000000 3.059513 6.235501 4.497818 1.020922 4.300837 3.253819 2.160787 3.211376 2.156200 2.952379 4.974703 2.852684 5.693217 5.444356 2.791886 3.278881 4.165590 4.620175 5.121882 5.820613 6.230734 6.535981 0.000000 6.466233 7.457575 5.121812 3.376580 6.546413 2.653150 4.329253 3.955408 2.108162 5.747707 6.360723 1.106151 5.396375 8.000878 2.175575 3.284399 4.601247 5.123371 5.724829 6.515149 7.001890 7.345625 3.830329 0.000000 6.044269 7.653655 5.401590 3.050501 6.461546 3.070788 4.174376 4.133654 2.147745 5.498311 6.492080 1.108459 5.912231 7.852809 2.161729 2.655026 4.131205 5.073626 4.951804 6.433613 6.342008 6.982343 3.273813 1.773771 0.000000 6.102457 2.311882 2.089563 5.584730 3.936156 4.043067 4.523824 3.367678 5.320784 4.864726 2.517213 6.587942 1.099558 4.846446 7.755729 8.901585 10.154789 10.449100 11.286563 11.770407 12.523378 12.750202 6.561254 6.493622 6.981300 0.000000 6.144519 3.582755 2.124061 4.849433 4.410150 2.957167 4.124605 2.797014 4.271764 4.895323 3.224406 5.355991 1.102912 5.620251 6.492714 7.742757 8.980335 9.194309 10.196255 10.530474 11.419363 11.576028 5.852333 5.066033 5.903018 1.806650 0.000000 6.144617 3.587773 2.123521 4.843843 4.412411 2.954559 4.119491 2.791968 4.266940 4.894654 3.227304 5.338133 1.102863 5.624294 6.683203 7.767780 9.130363 9.604747 10.188353 10.983111 11.500537 11.867182 5.850430 5.195501 5.556504 1.806801 1.791721 0.000000 2.274843 3.803220 4.509577 5.040171 2.090484 6.025150 3.904966 4.701824 6.146814 2.487114 3.363435 7.549346 5.834949 1.099859 7.886666 8.502568 9.205928 9.349734 10.047507 10.282969 10.924836 11.038191 5.230971 8.224060 7.947045 5.840869 6.454263 6.457608 0.000000 3.581231 2.690914 4.066036 5.685968 2.128293 6.072210 4.372809 4.702810 6.528778 3.230419 2.734262 8.009948 5.120902 1.102223 8.494383 9.334136 10.128658 10.166298 11.128711 11.167952 12.054193 12.076798 6.119936 8.476527 8.529591 4.872212 5.658237 5.938987 1.810246 0.000000 3.581270 2.690217 4.066303 5.685569 2.128275 6.075113 4.370803 4.702573 6.530581 3.229619 2.734102 8.003860 5.121515 1.102223 8.646377 9.361081 10.267722 10.543742 11.127864 11.600282 12.137169 12.361354 6.122648 8.560111 8.300308 4.870952 5.935668 5.664653 1.810319 1.785957 0.000000 5.841264 8.139836 6.049999 3.237256 6.666595 3.984799 4.437368 4.755646 2.890901 5.548995 6.941909 2.226067 6.769598 7.936602 1.099158 2.143664 2.832679 2.831061 4.229848 4.202108 5.251849 5.246177 3.087854 2.575721 3.120919 7.787121 6.426427 6.905639 7.868068 8.348358 8.727158 0.000000 6.533045 9.332710 7.230273 4.017357 7.691695 5.065097 5.384748 5.862283 3.794758 6.435165 8.092229 2.728674 7.999987 8.916440 2.112014 1.101695 2.184995 3.495827 2.637197 4.648237 4.047105 4.875499 3.574957 3.527600 2.373501 9.040921 7.992899 7.770414 8.724522 9.640246 9.463539 3.100430 0.000000 6.814466 9.842296 7.945437 4.886705 8.122476 6.092112 6.066358 6.670908 4.935832 6.880148 8.641510 4.280807 8.794191 9.198950 2.817563 2.799162 2.189870 1.095770 3.442646 2.165772 3.921699 3.438502 4.357848 4.676650 4.960249 9.760530 8.442313 9.017236 8.915822 9.568332 10.083356 2.190143 3.876843 0.000000 7.911010 11.361650 9.388700 5.964898 9.495987 7.347659 7.313053 8.015007 6.026105 8.126443 10.104917 5.032816 10.269885 10.558329 4.050852 2.686977 2.179965 3.438209 1.097370 3.913968 2.174541 3.438614 5.250567 5.772798 4.718391 11.286392 10.276387 10.078962 10.169147 11.306589 11.134488 4.721808 2.356282 4.352764 0.000000 8.505395 12.012268 10.269139 7.114947 10.134741 8.539832 8.249095 9.014959 7.348539 8.838609 10.823608 6.683117 11.199137 11.031075 5.175168 4.722537 3.452812 2.171869 3.912360 1.095762 3.437582 2.179689 6.412389 7.104688 7.226570 12.129332 10.854943 11.463807 10.575805 11.371163 11.957578 4.673104 5.619928 2.486556 5.009730 0.000000 9.416393 13.295945 11.433222 7.905696 11.275541 9.487726 9.215539 10.061289 8.132645 9.850017 12.034660 7.199956 12.402507 12.197215 5.948211 4.669564 3.457668 3.921545 2.175252 3.439737 1.095518 2.179624 7.060752 7.880609 7.076339 13.398570 12.345399 12.328155 11.660948 12.876696 12.866561 6.280220 4.716837 5.017217 2.500183 4.346224 0.000000 9.679718 13.588295 11.815623 8.377582 11.559006 9.984866 9.612054 10.485956 8.669703 10.160680 12.352609 7.853336 12.808761 12.412727 6.379011 5.427210 3.950519 3.444024 3.440813 2.183514 2.181932 1.095427 7.534502 8.417669 8.077107 13.772231 12.600586 12.930093 11.847874 12.912636 13.239358 6.270330 5.949262 4.339610 4.345076 2.512448 2.515729 0.000000 0.6776654 0.1021847 0.0926310 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 10832 LenP2D= 34069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -987.067106497002 -986.775131444821 0.291975052181 -987.372860741661 -0.597729296840 -987.466625010848 -0.093764269187 -987.493881465206 -0.027256454358 -987.502559049101 -0.008677583894 -987.503274031451 -0.000714982350 -987.503324214249 -0.000050182798 -987.503336384689 -0.000012170440 -987.503511437998 -0.000175053309 -987.503510527238 0.000000910761 -987.503512109249 -0.000001582011 -987.503512175064 -0.000000065815 -987.503512267181 -0.000000092118 -987.503512271316 -0.000000004135 -987.503512271457 -0.000000000141 -987.503512271479 -0.000000000022 -987.503512271481 -0.000000000002 -987.503512271 18 9.841924759903e+02 -5.578256593921e+03 1.968114737859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48944665e+00 -2.10021910e-01 -5.82158818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000229907 0.061903038 -0.006429775 -0.028768408 -0.008286734 0.015636209 -0.004991576 0.011379687 0.001227533 0.014222036 0.011857268 -0.008570278 0.004466846 -0.003612740 -0.002073923 -0.012207553 -0.036073845 0.009871923 -0.014860992 0.015268691 0.006535345 -0.021981491 -0.022545752 0.014601719 0.028255000 0.014618180 -0.015305842 0.003939520 -0.046309655 0.002472191 0.027728721 0.012148328 -0.015407447 0.017133038 -0.007212602 -0.009535881 0.000902368 -0.005606851 0.000000840 -0.014096315 -0.004547113 0.007698180 -0.018913216 -0.004524094 -0.004710715 0.009772756 0.007664567 0.001334045 -0.032798872 -0.003800864 -0.023356588 0.004948697 -0.009865196 0.024779672 0.016031503 0.011077382 -0.004524999 -0.002278449 -0.006119331 0.009034228 0.010295248 0.006101543 -0.004363973 0.012430046 0.000866715 0.007935560 0.001270562 0.006716926 -0.000713802 -0.003467763 -0.005797913 -0.001774694 0.001927800 0.005407092 -0.003288422 -0.004911781 0.005182786 0.001966413 0.004824441 -0.004691788 0.001526291 0.001994367 -0.005216907 -0.003951237 0.008176027 0.000950059 -0.004308607 -0.003615653 0.001042970 0.005872877 -0.006878347 0.000346486 -0.000511794 0.000526638 -0.004960107 0.005964895 -0.000216027 0.004985135 -0.007656318 -0.007306865 -0.001211253 -0.002212305 -0.002471718 0.001963130 -0.006158684 -0.000160303 -0.002698372 0.006042049 0.005574594 0.003108865 -0.001698852 0.005275213 0.000492272 0.004054166 0.061903038 0.012867373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.525228479336 -987.525256559906 -0.000028080569 -987.525256100889 0.000000459017 -987.525256700259 -0.000000599370 -987.525256720381 -0.000000020123 -987.525256734195 -0.000000013813 -987.525256734842 -0.000000000647 -987.525256734856 -0.000000000014 -987.525256734870 -0.000000000014 -987.525256735 9 9.828293800432e+02 -5.538276788764e+03 1.948910615902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746579 -18.744073 -14.076452 -14.067742 -14.059064 -14.012437 -10.040980 -10.020676 -9.993824 -9.986743 -9.957145 -9.935435 -9.932426 -9.931194 -9.927749 -9.926934 -9.922127 -9.918700 -9.918318 -9.918246 -9.918107 -9.917819 -0.986212 -0.965070 -0.951937 -0.894420 -0.858325 -0.823681 -0.792485 -0.760485 -0.728324 -0.701553 -0.686944 -0.669931 -0.655306 -0.639963 -0.601993 -0.587895 -0.572724 -0.568489 -0.554529 -0.528037 -0.514592 -0.497777 -0.479595 -0.468841 -0.452208 -0.435659 -0.431541 -0.429005 -0.409427 -0.407830 -0.403961 -0.403546 -0.396318 -0.386037 -0.379923 -0.378904 -0.367958 -0.363298 -0.352990 -0.347410 -0.344994 -0.344185 -0.343184 -0.335648 -0.315998 -0.308747 -0.296311 -0.280987 -0.252277 -0.252146 -0.238625 -0.237368 -0.231919 -0.214766 -0.213695 -0.198434 -0.082940 -0.072674 -0.049077 -0.028556 -0.014692 -0.000552 0.047514 0.068531 0.074321 0.076330 0.083286 0.085157 0.093178 0.096217 0.097096 0.109542 0.111867 0.123212 0.127971 0.132284 0.138722 0.145837 0.146821 0.150777 0.155296 0.162769 0.169797 0.175409 0.176748 0.178921 0.186411 0.190083 0.203956 0.204891 0.208953 0.211530 0.220280 0.233705 0.239035 0.245597 0.249544 0.257974 0.259603 0.262822 0.266631 0.279033 0.281942 0.292585 0.294806 0.300531 0.305548 0.311353 0.315393 0.320783 0.324019 0.331115 0.338119 0.340600 0.345686 0.349989 0.354854 0.357935 0.360905 0.365203 0.367311 0.381320 0.386025 0.389407 0.399498 0.403897 0.405989 0.414279 0.422189 0.422454 0.432259 0.437250 0.446901 0.450005 0.461321 0.471822 0.476589 0.482887 0.493218 0.502456 0.509481 0.524570 0.536751 0.545782 0.566655 0.570393 0.586401 0.594544 0.599419 0.613387 0.626377 0.633959 0.643862 0.657285 0.671926 0.685097 0.699284 0.720220 0.730856 0.757137 0.770636 0.783274 0.785459 0.797840 0.818728 0.820425 0.844172 0.863896 0.869805 0.874498 0.889436 0.896746 0.902616 0.917531 0.925419 0.938014 0.950686 0.957811 0.968884 0.993902 1.010124 1.024485 1.051499 1.065089 1.068455 1.074830 1.085647 1.109993 1.113205 1.134612 1.144688 1.159301 1.166021 1.196359 1.204454 1.230551 1.274822 1.279836 1.315850 1.356396 1.403011 1.422438 1.436226 1.447381 1.476699 1.515018 1.677760 1.709730 22.276545 22.358854 22.395082 22.461298 22.480605 22.542521 22.549862 22.552498 22.563356 22.586317 22.620831 22.651637 22.676028 22.692226 22.729755 22.764956 31.457955 31.478599 31.499634 31.556902 41.551364 41.561235 29.117649 29.117522 22.044042 22.044956 22.045806 22.046528 15.958975 15.956241 15.955977 15.952750 15.951476 15.955831 15.957096 15.955275 15.954906 15.955492 15.956989 15.955380 15.954231 15.955562 15.955812 15.956129 2.102067 2.004666 2.482854 2.200317 2.187373 2.116803 1.488906 1.530048 1.687400 1.569392 1.602782 1.664964 1.703632 1.698752 1.717658 1.739691 1.705964 1.457372 1.487522 1.559224 1.335301 1.646435 1.064828 1.562190 1.125087 1.515588 1.323264 1.354468 1.408519 1.532286 1.312608 1.203061 1.436760 1.204141 1.836877 1.383831 1.981133 1.406911 1.469409 1.248533 1.085488 1.325174 1.700776 1.299647 1.456683 1.360770 1.623725 1.087107 1.912625 1.769000 1.132857 2.315550 2.040361 1.464490 2.230389 1.846806 1.417523 1.964187 1.374530 2.211262 2.047485 1.530497 1.485164 1.883855 1.773081 1.656291 1.203336 1.440339 1.467125 1.538387 1.422225 1.247774 1.667804 1.161894 1.514703 1.480757 1.643148 1.254652 1.559193 1.560290 1.770604 1.532383 0.838188 1.619735 1.305599 0.942545 1.842679 1.657532 1.547657 1.599685 1.311514 1.284783 1.199513 1.295064 1.318237 1.597317 1.641254 1.263440 1.297913 1.703313 1.374350 1.588357 1.581649 1.816510 1.385121 1.565081 1.883790 1.846076 1.630220 1.740676 1.820254 1.621735 2.150952 1.562854 1.870209 2.131577 2.011212 1.760395 1.679872 1.846604 1.625215 1.846343 1.965420 1.881202 1.921426 2.096472 1.828699 2.324568 2.178876 1.892155 1.941421 2.369138 2.062201 2.232428 2.072788 1.625296 1.907101 3.045563 1.862617 2.320742 1.806867 2.542303 3.423037 2.107398 2.629591 2.206843 2.126010 2.249678 2.196108 2.958640 2.528713 2.150043 1.973453 2.351761 2.271431 2.338812 2.345811 2.413403 2.690050 2.304599 2.648714 2.571421 2.584857 2.760665 2.617580 2.769862 2.930280 2.818734 2.825063 2.848631 2.882249 2.940598 2.876008 2.647967 2.877352 2.900897 2.941659 2.747870 2.864315 2.670388 2.825361 3.031481 2.787848 2.574574 2.719306 2.940683 2.547009 2.659344 2.711070 2.716016 2.717804 2.830165 2.636197 2.835752 2.740686 2.935874 2.868975 2.723059 2.737483 2.825527 3.733605 2.914015 3.845772 4.089473 2.962784 4.212283 5.191450 5.198894 57.408481 57.405007 57.401553 57.406874 57.402703 57.405723 57.405659 57.393299 57.396257 57.400274 57.397784 57.386998 57.395929 57.395180 57.397043 57.379231 80.072899 80.073863 80.072558 80.069395 105.844513 105.842998 9.828293800432D+02 PT6683.800S 2017-06-21T01:06:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.242822 -0.240022 -0.163119 -0.380357 -0.211080 -0.030547 0.082929 0.083553 0.200199 0.122441 0.195075 -0.624774 -0.631429 -0.621250 -0.158532 -0.327033 0.486971 -0.399415 -0.415556 -0.252685 -0.240110 -0.243172 0.337646 0.253553 0.219580 0.271695 0.246823 0.247556 0.272030 0.250757 0.250603 0.252139 0.225756 0.239140 0.241375 0.233118 0.233326 0.235638 0.00000 -14.01244 -10.04098 -10.02068 -9.99382 -9.98674 -9.95714 -9.93543 -9.93243 -9.93119 -9.92775 -9.92693 -9.92213 -9.91870 -9.91832 -9.91825 -9.91811 -9.91782 -0.98621 -0.96507 -0.95194 -0.89442 -0.85832 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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 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0.81397 0.75910 0.40773 0.87195 0.81882 0.90635 -0.03491 0.07027 -0.27630 1.17438 0.81402 0.75123 0.56100 0.88721 0.81885 0.90618 0.16257 0.22215 0.09690 1.17440 0.81405 0.75361 0.55134 0.87657 0.80740 0.92324 0.11265 0.19021 0.19322 1.17442 0.81411 0.75575 0.52610 0.87036 0.80379 0.92912 0.04061 0.15645 0.15987 1.17441 0.81414 0.75501 0.53079 0.88314 0.81306 0.90896 0.12487 0.21230 0.01757 1.17443 0.81416 0.75687 0.53057 0.88745 0.80540 0.90611 0.15892 0.17756 0.02766 0.48012 0.16870 0.50405 0.24578 0.50713 0.25430 0.50323 0.22450 0.50926 0.24452 0.50925 0.24443 0.50404 0.22800 0.50852 0.24137 0.50851 0.24123 0.51583 0.23720 0.51546 0.25723 0.51763 0.25854 0.51596 0.25471 0.51569 0.25561 0.51581 0.25412 0.51537 0.25178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266039 -0.267641 -0.163107 -0.405982 -0.219660 -0.060897 0.120255 0.064477 0.188635 0.119439 0.206096 -0.562625 -0.615585 -0.599388 -0.191967 -0.331618 0.488642 -0.394496 -0.396673 -0.230581 -0.234270 -0.239130 0.351178 0.250165 0.238567 0.272269 0.246228 0.246317 0.267961 0.250108 0.250263 0.246975 0.227314 0.223828 0.229328 0.228695 0.230072 0.232846 0.00000 1.83184743e+00 -4.92048441e-01 -4.42482612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6561 -1.2507 -1.1247 4.9506 -133.8318 -132.9314 -121.0641 5.9253 3.3130 -4.0869 -4.5560 -3.6557 8.2116 5.9253 3.3130 -4.0869 212.8297 -13.4585 -15.2312 -18.8410 70.4602 0.1992 24.0785 3.6217 -12.8961 -16.4575 -13135.9271 -1527.8163 -744.4090 21.4562 268.7047 -272.1863 -312.1389 22.7803 -288.9480 -2188.2382 -2040.5014 -387.5758 -54.2691 -11.2407 -102.3039 0 -987.5252567 6.247E-9 2.908E-5 -3.3872693,-2.7178911,6.1051604,4.405303,2.4631324,-3.0385092 C01 [X(C16H16N4O2)] 1.8318474 -0.4920484 -0.4424826 @ 0.000006535 0.000060467 0.000011694 -0.000057587 -0.000014433 0.000021287 0.000030418 0.000000765 -0.000001627 0.000036621 -0.000013477 0.000003510 -0.000033034 -0.000030856 -0.000003051 -0.000035290 -0.000041215 0.000048376 -0.000039100 0.000021434 0.000057178 -0.000027870 0.000031203 -0.000030419 0.000016098 0.000007929 -0.000055033 0.000048192 -0.000081999 -0.000034512 0.000068184 0.000026482 -0.000033996 0.000044190 0.000028223 0.000067378 -0.000025017 -0.000016707 -0.000000910 -0.000031458 0.000018042 0.000018832 -0.000041080 -0.000011632 -0.000071323 0.000043617 0.000020054 0.000013200 -0.000080847 -0.000033868 -0.000041818 0.000080478 0.000041260 0.000066326 0.000033650 0.000003543 0.000023433 -0.000047518 -0.000027005 -0.000025421 -0.000007192 -0.000006198 0.000009034 0.000008171 0.000014128 -0.000015956 0.000006502 -0.000004487 0.000019282 0.000005898 -0.000000016 -0.000016366 -0.000014237 -0.000003320 -0.000025707 0.000001439 0.000009435 0.000001317 0.000004939 0.000000028 -0.000007198 0.000009441 -0.000000307 -0.000000899 0.000009104 0.000000171 0.000003235 0.000005751 -0.000004510 -0.000004134 0.000005751 -0.000006256 0.000001062 -0.000019319 0.000013917 0.000005400 0.000000433 0.000011553 0.000012202 0.000006446 -0.000013794 -0.000004427 -0.000009211 0.000003978 -0.000005019 -0.000006664 -0.000000152 0.000001009 0.000001399 -0.000000400 -0.000000789 0.000002166 -0.000001981 -0.000005150 280.1967999999998 AuxInfo=1/0/N:13,14,22,20,21,15,18,19,16,12,17,9,7,8,10,11,4,6,3,5,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:38O1O1NNNN2C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s6s7;s4s6;s1s5s7;s2s3s5;s9;s3;s5;s12;s15;s16;s17;s17;s18;s19;s20s21;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000095033 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:13,14,22,20,21,15,18,19,16,12,17,9,7,8,10,11,4,6,3,5,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:38O1O1NNNN2C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s6s7;s4s6;s1s5s7;s2s3s5;s9;s3;s5;s12;s15;s16;s17;s17;s18;s19;s20s21;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32152.inp" -scrdir="/scratch/" chk=000095033-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 000095033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000046 0.111986 0.028068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.045277e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.0115738451 252 592 252 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:13,14,22,20,21,15,18,19,16,12,17,9,7,8,10,11,4,6,3,5,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:38O1O1NNNN2C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s6s7;s4s6;s1s5s7;s2s3s5;s9;s3;s5;s12;s15;s16;s17;s17;s18;s19;s20s21;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723416 0.000000 4.203097 2.347417 0.000000 3.111997 5.445330 3.548707 0.000000 2.378852 2.344848 2.420680 3.742010 0.000000 4.728222 4.822494 2.483008 2.274001 4.125282 0.000000 2.418660 4.085379 2.434275 1.397880 2.371527 2.311281 0.000000 3.693068 3.588456 1.386233 2.219229 2.744998 1.390695 1.403043 0.000000 4.414808 5.760156 3.531167 1.386962 4.536948 1.364348 2.247978 2.177213 0.000000 1.269382 3.698443 2.934389 2.581339 1.441344 3.684451 1.437719 2.509396 3.663506 0.000000 3.712188 1.263950 1.417357 4.183269 1.426090 3.745616 2.821822 2.423736 4.563175 2.567008 0.000000 5.650890 7.234827 4.955919 2.545714 6.028437 2.551354 3.697007 3.647085 1.506798 5.064937 6.056610 0.000000 5.678587 2.828604 1.475491 4.688559 3.783336 2.974910 3.784973 2.486398 4.285957 4.409796 2.502064 5.507488 0.000000 2.822867 2.724824 3.748597 5.047464 1.480968 5.606247 3.745492 4.224735 5.967292 2.500632 2.455454 7.440152 4.957457 0.000000 5.792360 8.147465 5.984326 2.969001 6.649454 3.762139 4.304376 4.625660 2.522710 5.489854 6.922025 1.516763 6.705273 7.956536 0.000000 6.289680 9.157297 7.058818 3.762626 7.482531 4.897088 5.159837 5.674745 3.582180 6.205511 7.906581 2.541448 7.860273 8.705324 1.364345 0.000000 6.949754 10.252666 8.256149 4.842329 8.428041 6.210592 6.206079 6.878999 4.881801 7.078190 8.994942 3.946028 9.137086 9.538613 2.549752 1.477635 0.000000 7.160157 10.481292 8.569634 5.283273 8.654661 6.650819 6.549529 7.242610 5.391925 7.333313 9.249198 4.608593 9.464047 9.705859 3.092331 2.554030 1.424818 0.000000 7.772867 11.318209 9.360803 5.879575 9.413299 7.336603 7.236278 7.978674 5.990034 8.023624 10.054365 5.025754 10.272426 10.459641 3.791895 2.494767 1.423451 2.443079 0.000000 8.120262 11.692256 9.869369 6.561911 9.782954 8.032093 7.784050 8.560143 6.771854 8.438636 10.468900 6.013066 10.807090 10.732693 4.498092 3.836665 2.463253 1.408815 2.816599 0.000000 8.669170 12.451632 10.567387 7.055118 10.463810 8.612427 8.374116 9.195179 7.261230 9.048847 11.190321 6.342625 11.525256 11.422483 5.009515 3.802698 2.469188 2.826037 1.411093 2.444412 0.000000 8.831523 12.628796 10.802226 7.355698 10.637190 8.923648 8.621934 9.459060 7.603334 9.240812 11.384383 6.765166 11.773360 11.553178 5.299863 4.331842 2.855096 2.452299 2.446350 1.416573 1.413402 0.000000 3.059513 6.235501 4.497818 1.020922 4.300838 3.253820 2.160787 3.211376 2.156201 2.952379 4.974703 2.852684 5.693217 5.444357 2.791886 3.278881 4.165590 4.620175 5.121882 5.820613 6.230734 6.535981 0.000000 6.466233 7.457574 5.121812 3.376580 6.546413 2.653150 4.329252 3.955407 2.108162 5.747707 6.360723 1.106150 5.396376 8.000878 2.175575 3.284399 4.601247 5.123370 5.724829 6.515149 7.001890 7.345625 3.830329 0.000000 6.044269 7.653655 5.401591 3.050502 6.461547 3.070789 4.174376 4.133653 2.147745 5.498312 6.492080 1.108460 5.912231 7.852810 2.161729 2.655026 4.131206 5.073626 4.951804 6.433613 6.342008 6.982344 3.273814 1.773771 0.000000 6.102456 2.311882 2.089563 5.584729 3.936155 4.043067 4.523824 3.367679 5.320785 4.864726 2.517213 6.587942 1.099558 4.846446 7.755730 8.901585 10.154789 10.449100 11.286563 11.770407 12.523378 12.750203 6.561255 6.493623 6.981300 0.000000 6.144518 3.582755 2.124061 4.849432 4.410149 2.957167 4.124605 2.797014 4.271764 4.895323 3.224406 5.355990 1.102913 5.620251 6.492715 7.742757 8.980335 9.194308 10.196254 10.530474 11.419363 11.576028 5.852334 5.066033 5.903018 1.806650 0.000000 6.144616 3.587773 2.123522 4.843842 4.412411 2.954559 4.119492 2.791968 4.266940 4.894655 3.227305 5.338133 1.102863 5.624294 6.683204 7.767780 9.130363 9.604747 10.188352 10.983111 11.500537 11.867182 5.850431 5.195501 5.556504 1.806802 1.791721 0.000000 2.274842 3.803220 4.509576 5.040170 2.090484 6.025149 3.904966 4.701824 6.146814 2.487113 3.363434 7.549345 5.834949 1.099859 7.886666 8.502567 9.205928 9.349734 10.047506 10.282968 10.924836 11.038191 5.230970 8.224060 7.947044 5.840869 6.454263 6.457608 0.000000 3.581231 2.690914 4.066036 5.685968 2.128293 6.072210 4.372810 4.702811 6.528779 3.230419 2.734262 8.009948 5.120902 1.102223 8.494383 9.334136 10.128658 10.166298 11.128711 11.167951 12.054193 12.076798 6.119936 8.476527 8.529591 4.872211 5.658238 5.938987 1.810246 0.000000 3.581270 2.690217 4.066303 5.685569 2.128274 6.075113 4.370803 4.702573 6.530581 3.229618 2.734101 8.003860 5.121514 1.102222 8.646377 9.361080 10.267722 10.543741 11.127863 11.600282 12.137169 12.361355 6.122647 8.560110 8.300307 4.870951 5.935668 5.664652 1.810319 1.785956 0.000000 5.841264 8.139836 6.049999 3.237256 6.666595 3.984799 4.437368 4.755646 2.890901 5.548995 6.941909 2.226066 6.769598 7.936602 1.099158 2.143664 2.832678 2.831060 4.229847 4.202108 5.251850 5.246177 3.087853 2.575721 3.120919 7.787121 6.426427 6.905640 7.868068 8.348358 8.727158 0.000000 6.533045 9.332710 7.230274 4.017358 7.691696 5.065097 5.384748 5.862283 3.794758 6.435165 8.092229 2.728674 7.999988 8.916440 2.112014 1.101695 2.184995 3.495827 2.637197 4.648236 4.047105 4.875500 3.574957 3.527600 2.373501 9.040921 7.992899 7.770415 8.724521 9.640246 9.463539 3.100430 0.000000 6.814466 9.842295 7.945437 4.886706 8.122476 6.092112 6.066358 6.670908 4.935832 6.880148 8.641509 4.280807 8.794192 9.198951 2.817563 2.799162 2.189869 1.095770 3.442645 2.165772 3.921699 3.438502 4.357847 4.676650 4.960249 9.760530 8.442313 9.017237 8.915822 9.568332 10.083355 2.190143 3.876843 0.000000 7.911010 11.361650 9.388700 5.964899 9.495988 7.347659 7.313053 8.015007 6.026105 8.126443 10.104916 5.032816 10.269885 10.558330 4.050852 2.686976 2.179966 3.438209 1.097370 3.913968 2.174541 3.438614 5.250567 5.772798 4.718392 11.286392 10.276387 10.078962 10.169146 11.306589 11.134487 4.721807 2.356282 4.352763 0.000000 8.505395 12.012268 10.269139 7.114948 10.134742 8.539833 8.249095 9.014959 7.348539 8.838609 10.823608 6.683117 11.199138 11.031075 5.175167 4.722537 3.452812 2.171869 3.912360 1.095762 3.437581 2.179689 6.412389 7.104688 7.226570 12.129332 10.854944 11.463807 10.575805 11.371163 11.957578 4.673104 5.619928 2.486556 5.009729 0.000000 9.416393 13.295944 11.433222 7.905696 11.275541 9.487726 9.215538 10.061289 8.132645 9.850016 12.034660 7.199956 12.402507 12.197215 5.948211 4.669564 3.457668 3.921544 2.175253 3.439737 1.095517 2.179625 7.060752 7.880608 7.076339 13.398570 12.345399 12.328155 11.660948 12.876695 12.866561 6.280220 4.716837 5.017216 2.500183 4.346223 0.000000 9.679719 13.588294 11.815623 8.377582 11.559006 9.984866 9.612053 10.485955 8.669703 10.160680 12.352609 7.853336 12.808761 12.412727 6.379010 5.427210 3.950518 3.444024 3.440813 2.183514 2.181931 1.095426 7.534502 8.417668 8.077107 13.772231 12.600586 12.930093 11.847873 12.912635 13.239358 6.270330 5.949262 4.339609 4.345075 2.512447 2.515728 0.000000 C16H16N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:13,14,22,20,21,15,18,19,16,12,17,9,7,8,10,11,4,6,3,5,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:38O1O1NNNN2C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s3s6s7;s4s6;s1s5s7;s2s3s5;s9;s3;s5;s12;s15;s16;s17;s17;s18;s19;s20s21;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6776655 0.1021847 0.0926310 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= 13530 NPrTT= 69888 LenC2= 10832 LenP2D= 34069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -987.100646220795 -986.686299340865 0.414346879929 -987.297445896198 -0.611146555333 -987.510916559656 -0.213470663457 -987.515592791418 -0.004676231762 -987.524653380017 -0.009060588600 -987.525088430310 -0.000435050292 -987.525188725460 -0.000100295151 -987.525214718554 -0.000025993093 -987.525217247266 -0.000002528712 -987.525235646164 -0.000018398899 -987.525235443626 0.000000202538 -987.525236106249 -0.000000662623 -987.525236209877 -0.000000103628 -987.525236239489 -0.000000029612 -987.525236241494 -0.000000002006 -987.525236241630 -0.000000000136 -987.525236241660 -0.000000000030 -987.525236241612 0.000000000048 -987.525236242 19 9.828295831237e+02 -5.538277452528e+03 1.948911059318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227796. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 6.42D+02 1.37D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.09D+02 2.83D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.50D-01 1.00D-01. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 4.26D-04 2.35D-03. 85 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.13D-07 3.77D-05. 17 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.08D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.09D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 561 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.260 28.420 193.707 -15.144 2.600 142.304 541.728 95.905 406.743 -51.086 -5.186 275.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3043.800S 2017-06-21T01:19:03.000+02:00 -18.74657 -18.74407 -14.07645 -14.06774 -14.05907 -14.01243 -10.04098 -10.02067 -9.99382 -9.98673 -9.95713 -9.93543 -9.93242 -9.93119 -9.92774 -9.92693 -9.92213 -9.91870 -9.91831 -9.91824 -9.91810 -9.91781 -0.98621 -0.96507 -0.95193 -0.89442 -0.85832 -0.82368 -0.79249 -0.76048 -0.72832 -0.70155 -0.68694 -0.66993 -0.65530 -0.63996 -0.60199 -0.58789 -0.57272 -0.56849 -0.55453 -0.52803 -0.51459 -0.49777 -0.47960 -0.46884 -0.45220 -0.43566 -0.43154 -0.42900 -0.40942 -0.40783 -0.40396 -0.40354 -0.39631 -0.38603 -0.37992 -0.37890 -0.36795 -0.36329 -0.35299 -0.34741 -0.34499 -0.34418 -0.34318 -0.33564 -0.31600 -0.30875 -0.29631 -0.28098 -0.25227 -0.25214 -0.23863 -0.23737 -0.23192 -0.21476 -0.21369 -0.19843 -0.08294 -0.07267 -0.04907 -0.02856 -0.01469 -0.00055 0.04753 0.06854 0.07433 0.07634 0.08329 0.08516 0.09318 0.09622 0.09710 0.10956 0.11188 0.12322 0.12798 0.13229 0.13873 0.14586 0.14683 0.15079 0.15532 0.16278 0.16988 0.17542 0.17675 0.17892 0.18641 0.19009 0.20396 0.20489 0.20896 0.21155 0.22031 0.23372 0.23907 0.24562 0.24956 0.25799 0.25965 0.26282 0.26664 0.27906 0.28196 0.29261 0.29485 0.30052 0.30556 0.31135 0.31541 0.32080 0.32402 0.33115 0.33811 0.34060 0.34569 0.34999 0.35486 0.35794 0.36094 0.36520 0.36734 0.38132 0.38604 0.38940 0.39950 0.40390 0.40598 0.41430 0.42222 0.42247 0.43227 0.43723 0.44692 0.45002 0.46133 0.47181 0.47664 0.48289 0.49323 0.50244 0.50950 0.52460 0.53676 0.54577 0.56666 0.57041 0.58641 0.59456 0.59941 0.61339 0.62636 0.63396 0.64381 0.65726 0.67193 0.68510 0.69928 0.72022 0.73086 0.75715 0.77064 0.78327 0.78547 0.79783 0.81874 0.82045 0.84419 0.86390 0.86981 0.87450 0.88945 0.89676 0.90262 0.91753 0.92544 0.93801 0.95069 0.95785 0.96891 0.99389 1.01016 1.02449 1.05152 1.06511 1.06845 1.07484 1.08566 1.10999 1.11323 1.13462 1.14471 1.15932 1.16603 1.19637 1.20447 1.23056 1.27481 1.27986 1.31586 1.35639 1.40300 1.42243 1.43623 1.44743 1.47671 1.51502 1.67776 1.70972 22.27655 22.35886 22.39508 22.46130 22.48061 22.54253 22.54987 22.55250 22.56336 22.58632 22.62083 22.65164 22.67603 22.69224 22.72976 22.76496 31.45796 31.47860 31.49964 31.55691 41.55136 41.56124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266077 -0.267633 -0.163179 -0.406143 -0.219518 -0.060951 0.120533 0.064614 0.188606 0.119263 0.205999 -0.562552 -0.615448 -0.599415 -0.191924 -0.331679 0.488634 -0.394505 -0.396711 -0.230624 -0.234267 -0.239118 0.351200 0.250148 0.238528 0.272225 0.246185 0.246289 0.267976 0.250122 0.250277 0.246972 0.227342 0.223835 0.229355 0.228711 0.230083 0.232849 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N C C C C C C C C C C C C C C C C -0.266077 -0.267633 -0.163179 -0.054943 -0.219518 -0.060951 0.120533 0.064614 0.188606 0.119263 0.205999 -0.073877 0.149251 0.168959 0.055048 -0.104337 0.488634 -0.170670 -0.167356 -0.001913 -0.004184 -0.006269 0.00000 1.80334017e+00 -7.30929625e-01 -8.75140972e-02 3.25260258e+02 2.84196246e+01 1.93707472e+02 -1.51436512e+01 2.59982734e+00 1.42303588e+02 -5.2857 -4.6477 -0.0008 -0.0006 -0.0004 5.7962 13.3136 19.1150 23.2586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5547 19.0166 23.1414 71.9140 84.4708 91.4001 114.3486 116.1460 129.2789 130.0971 154.4541 184.3609 199.2909 250.9753 272.1694 296.2627 307.3997 321.1438 350.3945 368.0241 378.6163 395.2321 402.3968 414.3405 471.8084 487.0537 501.7807 539.7643 603.3368 615.9948 642.1192 662.2512 688.5583 695.2857 705.0051 708.0918 722.0073 745.1084 766.5864 770.4327 811.9302 846.5769 864.7039 923.4331 927.7515 935.9126 963.3120 978.2801 985.0940 987.0995 989.0581 1001.3026 1027.3204 1040.5462 1067.3113 1089.0879 1106.1625 1130.4656 1132.4856 1167.4845 1174.3404 1189.3159 1192.8452 1208.4617 1224.3211 1227.5822 1255.1414 1264.2211 1297.3609 1301.3321 1313.7533 1343.2267 1373.3423 1380.7341 1387.3070 1417.8034 1428.1653 1440.5177 1446.9260 1463.2373 1474.1857 1479.0720 1479.8158 1481.3789 1486.5248 1523.4222 1577.8509 1585.8074 1612.3818 1615.0544 1658.3556 1664.4234 2980.5858 3006.9655 3012.0503 3040.7386 3075.6219 3096.0911 3103.9880 3104.1776 3118.6932 3127.1027 3137.3486 3138.7757 3139.7007 3150.1927 3167.0997 3573.1596 4.0273 5.3603 6.1051 3.9356 3.7176 1.1189 3.5340 4.5193 1.3259 2.8559 3.4652 3.9148 4.1901 4.0451 3.6134 3.3252 4.2040 4.8435 4.1530 5.3810 4.5107 5.6165 2.7721 6.1128 4.7881 5.2959 4.8137 4.9032 4.6664 6.4388 6.5640 5.8157 6.4332 1.9638 8.1945 1.2969 2.5091 10.7995 4.6602 2.0393 2.9204 1.3549 1.9030 1.5061 4.0188 2.2363 3.2913 1.3830 5.7346 1.2018 5.8789 1.2786 2.1723 3.1443 2.5795 1.6639 3.9060 1.3014 1.3008 1.3915 1.0751 2.2396 1.1598 1.8594 2.0639 2.7137 1.6522 5.2216 2.9473 1.5901 1.6334 1.3161 4.4417 4.0945 5.8770 1.3079 1.3205 2.1629 1.3970 1.9536 1.0430 1.0672 1.0450 1.3675 2.2773 4.0637 8.2672 5.7747 6.0072 10.4436 10.3114 6.1161 1.0622 1.0336 1.0327 1.0968 1.0906 1.1025 1.0894 1.1020 1.0876 1.0858 1.1025 1.1011 1.0910 1.0961 1.1015 1.0820 0.0004 0.0011 0.0019 0.0120 0.0156 0.0055 0.0272 0.0359 0.0131 0.0285 0.0487 0.0784 0.0980 0.1501 0.1577 0.1720 0.2341 0.2943 0.3004 0.4294 0.3810 0.5169 0.2645 0.6183 0.6280 0.7402 0.7141 0.8417 1.0008 1.4395 1.5946 1.5028 1.7970 0.5593 2.3997 0.3831 0.7706 3.5326 1.6135 0.7132 1.1343 0.5721 0.8383 0.7567 2.0380 1.1541 1.7995 0.7798 3.2788 0.6899 3.3884 0.7553 1.3508 2.0058 1.7313 1.1628 2.8159 0.9799 0.9829 1.1174 0.8735 1.8664 0.9723 1.5999 1.8228 2.4095 1.5336 4.9170 2.9228 1.5865 1.6610 1.3991 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