Gaussian 09 GINC-KIMIK2068 CBGUSER 000257006 EM64L-G09RevD.01 23-Feb-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 286.19649999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,14,15,11,9,10,12,8,4,3,5,6,7,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,17.1,18.1/rA:37SOOOOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s3s9;s4s10;s2s5s9;s2s11;s1;s14;s15;s15;s16;s17;s18s19;s9;s10;s11;s12;s13;s13;s8;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21816.inp" -scrdir="/scratch/" chk=000257006.chk nprocshared=4 mem=3GB #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 000257006 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 5 5 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 6 7 8 14 12 13 10 30 11 31 12 32 9 27 10 12 21 11 22 13 23 24 25 26 15 28 29 16 17 18 33 19 34 20 35 20 36 37 1.4428 1.4459 1.7354 1.7525 1.4252 1.4436 1.4245 0.9991 1.4301 0.9865 1.4195 0.9814 1.4746 1.0272 1.5562 1.5492 1.1322 1.5491 1.1172 1.5322 1.1187 1.1111 1.1079 1.1053 1.4961 1.1231 1.1142 1.4024 1.405 1.3983 1.0888 1.3961 1.0926 1.3977 1.0893 1.3994 1.0896 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 12 10 11 12 1 1 9 8 8 8 10 10 12 3 3 3 9 9 11 4 4 4 10 10 13 2 2 2 5 5 9 2 2 2 11 11 25 1 1 1 15 15 28 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 7 8 14 8 14 14 13 30 31 32 9 27 27 10 12 21 12 21 21 9 11 22 11 22 22 10 13 23 13 23 23 5 9 24 9 24 24 11 25 26 25 26 26 15 28 29 28 29 29 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 120.9257 106.7158 111.149 103.9082 110.3785 101.6106 115.8886 109.0425 110.4288 111.2091 118.0884 118.6013 113.8795 111.2712 110.5145 110.4865 109.4142 107.438 107.5967 110.0273 108.921 104.058 113.723 108.777 110.8962 109.0701 112.0238 101.671 112.4211 110.1757 110.9598 108.9087 112.8272 102.7134 105.4041 111.9135 115.1085 112.8801 101.7962 108.1419 111.9307 111.3564 110.3008 111.0015 110.8772 111.6104 111.2655 109.2982 102.4995 120.2781 119.8124 119.9041 119.8455 120.3494 119.8037 119.8531 120.2986 119.8427 120.2817 119.7019 120.0162 120.2778 119.7288 119.9931 119.8374 120.1155 120.0466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 7 7 14 14 6 6 6 7 7 7 8 8 8 13 13 13 12 12 12 30 30 30 31 31 31 32 32 32 1 1 1 27 27 27 8 8 8 12 12 12 21 21 21 8 8 8 10 10 10 21 21 21 3 3 3 9 9 9 22 22 22 4 4 4 10 10 10 23 23 23 1 1 28 28 29 29 14 14 17 17 14 14 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 13 13 13 10 10 10 11 11 11 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 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 20 20 20 20 9 27 9 27 9 27 15 28 29 15 28 29 15 28 29 5 9 24 11 25 26 9 11 22 10 13 23 2 9 24 10 12 21 10 12 21 3 11 22 3 11 22 3 11 22 2 5 24 2 5 24 2 5 24 4 13 23 4 13 23 4 13 23 2 25 26 2 25 26 2 25 26 16 17 16 17 16 17 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 -27.4326 117.0192 -156.2746 -11.8228 89.0731 -126.475 -61.844 62.3651 175.9584 75.1713 -160.6195 -47.0263 -175.0678 -50.8587 62.7346 -58.9872 57.6809 -177.7831 -53.8509 -174.0005 69.806 -87.3931 37.8901 156.2185 -72.8359 52.2751 170.8021 -58.9856 179.6994 53.8782 -114.4081 123.8217 4.8501 99.5252 -22.2451 -141.2167 47.205 -75.2864 160.5955 169.6127 47.1213 -76.9968 -73.8561 163.6525 39.5345 70.4658 -170.8048 -46.9821 -52.393 66.3363 -169.841 -168.8237 -50.0944 73.7283 -43.2562 -168.1354 67.5407 79.8424 -45.0368 -169.3608 -157.1929 77.928 -46.396 -77.0764 37.0723 161.0605 46.1648 160.3136 -75.6983 170.0544 -75.7969 48.1912 114.4514 -66.3984 -9.5368 169.6134 -122.0161 57.1341 179.0233 -1.4148 -0.1261 179.4358 -179.041 1.8188 0.1124 -179.0278 -0.0285 179.7988 -179.5928 0.2345 0.056 -179.75 179.2001 -0.6059 0.1965 179.9344 -179.6302 0.1077 -0.2104 -179.9484 179.5952 -0.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 222 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= 12561 NPrTT= 63305 LenC2= 10868 LenP2D= 34202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.00D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00575 0.00630 0.00849 0.01045 0.01177 0.01215 0.01426 0.01546 0.01586 0.02052 0.02079 0.02090 0.02103 0.02107 0.02114 0.02116 0.02123 0.02209 0.02990 0.03557 0.03655 0.04509 0.04915 0.05240 0.05267 0.05491 0.05573 0.05709 0.05868 0.06147 0.06547 0.06971 0.07563 0.08006 0.08405 0.08469 0.08865 0.09076 0.10289 0.10713 0.11662 0.11868 0.12218 0.12667 0.13275 0.15508 0.15989 0.15997 0.16000 0.16000 0.16001 0.16306 0.16562 0.16842 0.17639 0.18217 0.18563 0.19638 0.21414 0.21875 0.21996 0.22020 0.23323 0.23524 0.24836 0.24987 0.25132 0.26797 0.27171 0.29041 0.29324 0.30506 0.31277 0.31744 0.31842 0.32162 0.32237 0.32531 0.32840 0.33153 0.33646 0.34517 0.34862 0.34893 0.34963 0.35017 0.36646 0.37419 0.39366 0.41486 0.41697 0.41916 0.42306 0.43107 0.44120 0.45210 0.45864 0.45920 0.46113 0.48117 0.49792 0.51074 0.56571 0.98072 RFO step: Lambda=-1.95710440D-07. 1 2 3 0.00263458 0.00000286 0.00000000 0.00000119 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 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.08165 3.07217 3.67013 3.81727 2.76881 2.81100 2.77454 1.89070 2.79277 1.92391 2.74125 1.87144 2.84115 1.97077 2.93411 2.91351 2.09371 2.93262 2.08192 2.91316 2.08819 2.09236 2.07976 2.09309 2.79939 2.08365 2.07922 2.68776 2.68833 2.66400 2.07047 2.66376 2.07150 2.67485 2.06943 2.67509 2.06950 2.07046 2.10825 1.88820 1.90766 1.82333 1.94620 1.75313 1.96575 1.83218 1.83856 1.91061 1.94200 1.77423 1.94863 1.91015 1.89823 1.91836 1.91338 1.92434 1.89914 1.93344 1.90730 1.87645 1.90950 1.89432 1.94285 1.87860 1.98063 1.83309 1.95150 1.92754 1.88906 1.96537 1.91928 1.81118 1.86320 1.95409 1.95250 1.98884 1.82435 1.90160 1.92000 1.90738 1.91991 1.91364 1.73131 1.73641 2.03663 2.02554 1.96746 2.09624 2.10280 2.08409 2.09771 2.08594 2.09951 2.09869 2.08774 2.09673 2.09557 2.09319 2.09442 2.09452 2.09362 2.09504 2.09572 2.09387 2.09359 -0.33059 1.74601 -2.59756 -0.52096 1.66743 -2.53916 -1.00400 1.13833 -3.13635 1.37213 -2.76873 -0.76023 -2.98722 -0.84489 1.16361 -1.04704 1.02840 3.11946 -0.91749 -3.01404 1.21741 -1.74252 0.36256 2.47345 -0.81124 1.35782 -2.86541 -1.18430 2.99100 0.84877 -2.05038 2.14287 0.06539 2.26381 0.17388 -1.90360 1.02921 -1.07455 3.08555 3.10982 1.00605 -1.11703 -1.08294 3.09648 0.97339 1.00420 3.14128 -0.99869 -1.08372 1.05335 -3.08661 3.09368 -1.05242 1.09080 -0.81626 -3.00283 1.17571 1.30337 -0.88319 -2.98783 -2.88625 1.21038 -0.89427 -1.28789 0.75400 2.86357 0.84111 2.88300 -1.29062 2.96803 -1.27327 0.83631 1.56135 -1.56899 -0.38779 2.76506 -2.77272 0.38012 3.13938 -0.00865 -0.01335 3.12181 -3.14019 0.00948 0.01258 -3.12094 0.00615 -3.14097 -3.12896 0.00711 -0.00461 -3.14144 3.12887 -0.00796 0.00194 3.13937 -3.13413 0.00330 -0.00271 -3.14014 3.13412 -0.00331 -0.00009 0.00007 -0.00007 -0.00005 0.00006 -0.00005 -0.00008 -0.00003 -0.00007 0.00003 -0.00007 -0.00001 0.00005 -0.00004 -0.00005 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00001 0.00005 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00021 0.00013 0.00013 0.00016 0.00001 -0.00013 -0.00014 -0.00001 -0.00003 -0.00012 -0.00002 0.00022 -0.00005 0.00014 -0.00004 -0.00009 0.00005 -0.00004 0.00004 -0.00002 0.00000 -0.00002 0.00004 0.00011 -0.00006 -0.00001 0.00001 0.00006 0.00004 0.00004 0.00004 0.00002 0.00006 0.00003 0.00009 0.00002 0.00003 -0.00006 0.00034 0.00000 -0.00022 -0.00008 0.00006 -0.00003 -0.00001 -0.00001 0.00021 -0.00011 -0.00001 -0.00005 -0.00004 -0.00012 -0.00017 0.00003 0.00021 0.00008 0.00011 0.00006 0.00018 -0.00007 -0.00021 -0.00008 0.00013 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-0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00017 -0.00022 -0.00019 -0.00024 -0.00008 -0.00013 0.00236 0.00239 0.00240 0.00223 0.00226 0.00227 0.00229 0.00232 0.00232 0.00016 0.00014 0.00005 0.00001 0.00014 0.00019 0.00064 0.00047 0.00031 -0.00029 -0.00038 -0.00017 -0.00089 -0.00073 -0.00090 -0.00027 -0.00021 -0.00006 -0.00026 -0.00020 -0.00005 -0.00011 0.00021 0.00023 -0.00016 0.00017 0.00019 -0.00036 -0.00003 -0.00001 -0.00021 -0.00029 -0.00005 -0.00020 -0.00028 -0.00004 -0.00017 -0.00025 -0.00001 0.00016 0.00020 0.00010 -0.00001 0.00003 -0.00007 0.00015 0.00019 0.00009 0.00009 -0.00005 0.00001 -0.00013 -0.00027 -0.00021 -0.00011 -0.00025 -0.00019 0.00036 0.00021 0.00017 0.00002 0.00028 0.00014 -0.00014 -0.00020 0.00000 -0.00005 0.00011 0.00021 -0.00003 0.00007 0.00000 0.00004 0.00005 0.00010 0.00006 0.00001 -0.00004 -0.00009 0.00003 0.00006 -0.00001 0.00001 -0.00006 -0.00009 -0.00001 -0.00003 0.00001 0.00023 0.00019 -0.00020 0.00023 -0.00015 -0.00032 -0.00012 -0.00014 -0.00005 -0.00030 -0.00004 0.00036 -0.00008 0.00003 0.00001 -0.00013 -0.00007 0.00002 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00011 -0.00002 0.00001 -0.00005 0.00004 0.00006 0.00002 0.00002 0.00001 0.00002 0.00002 0.00006 0.00002 0.00002 -0.00006 0.00034 0.00003 -0.00018 -0.00024 0.00018 -0.00002 0.00032 0.00019 0.00026 -0.00010 0.00000 -0.00010 0.00000 -0.00015 -0.00003 -0.00003 0.00030 -0.00009 0.00011 -0.00020 0.00038 -0.00006 -0.00004 -0.00018 -0.00009 0.00005 0.00029 0.00005 -0.00045 0.00014 0.00019 -0.00018 -0.00017 0.00011 0.00026 -0.00022 -0.00011 0.00014 0.00020 -0.00018 0.00012 -0.00017 0.00027 0.00030 -0.00027 -0.00015 0.00001 -0.00008 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00073 -0.00089 -0.00074 -0.00091 -0.00049 -0.00065 0.00346 0.00356 0.00349 0.00318 0.00328 0.00320 0.00299 0.00309 0.00301 0.00014 0.00028 -0.00016 -0.00021 -0.00002 0.00002 0.00068 0.00054 0.00043 -0.00049 -0.00046 -0.00008 -0.00165 -0.00162 -0.00158 -0.00034 -0.00021 0.00001 -0.00022 -0.00009 0.00013 0.00010 0.00032 0.00060 -0.00010 0.00012 0.00041 -0.00005 0.00017 0.00046 -0.00029 -0.00010 0.00016 -0.00018 0.00001 0.00027 -0.00047 -0.00028 -0.00002 0.00000 -0.00002 0.00007 -0.00002 -0.00005 0.00004 -0.00023 -0.00026 -0.00017 0.00016 0.00014 -0.00011 0.00011 0.00009 -0.00016 -0.00031 -0.00034 -0.00059 0.00054 0.00029 0.00007 -0.00018 0.00038 0.00013 -0.00028 -0.00019 -0.00003 0.00007 0.00025 0.00020 0.00000 -0.00006 0.00004 0.00004 -0.00005 -0.00006 0.00001 -0.00005 0.00007 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00007 0.00008 3.08166 3.07240 3.67032 3.81707 2.76904 2.81085 2.77422 1.89058 2.79263 1.92386 2.74095 1.87141 2.84151 1.97069 2.93414 2.91352 2.09358 2.93254 2.08194 2.91321 2.08817 2.09235 2.07976 2.09312 2.79950 2.08363 2.07923 2.68771 2.68838 2.66406 2.07049 2.66378 2.07151 2.67487 2.06945 2.67514 2.06952 2.07048 2.10818 1.88854 1.90769 1.82315 1.94596 1.75332 1.96573 1.83250 1.83875 1.91087 1.94190 1.77423 1.94853 1.91015 1.89809 1.91833 1.91335 1.92463 1.89904 1.93356 1.90709 1.87683 1.90944 1.89428 1.94266 1.87850 1.98068 1.83338 1.95155 1.92709 1.88920 1.96556 1.91909 1.81101 1.86331 1.95435 1.95228 1.98872 1.82448 1.90180 1.91982 1.90750 1.91974 1.91390 1.73161 1.73613 2.03648 2.02555 1.96738 2.09624 2.10280 2.08409 2.09773 2.08595 2.09948 2.09869 2.08774 2.09673 2.09557 2.09317 2.09443 2.09452 2.09362 2.09503 2.09570 2.09388 2.09361 -0.33132 1.74512 -2.59831 -0.52187 1.66693 -2.53981 -1.00053 1.14190 -3.13286 1.37531 -2.76545 -0.75702 -2.98424 -0.84181 1.16662 -1.04691 1.02868 3.11930 -0.91770 -3.01406 1.21743 -1.74185 0.36310 2.47388 -0.81173 1.35736 -2.86549 -1.18595 2.98938 0.84719 -2.05072 2.14265 0.06540 2.26359 0.17378 -1.90348 1.02931 -1.07424 3.08615 3.10972 1.00617 -1.11662 -1.08299 3.09665 0.97385 1.00392 3.14118 -0.99852 -1.08390 1.05336 -3.08634 3.09322 -1.05270 1.09078 -0.81626 -3.00285 1.17578 1.30335 -0.88324 -2.98780 -2.88647 1.21012 -0.89443 -1.28773 0.75414 2.86346 0.84122 2.88309 -1.29077 2.96771 -1.27360 0.83572 1.56189 -1.56870 -0.38772 2.76487 -2.77234 0.38025 3.13910 -0.00883 -0.01337 3.12188 -3.13994 0.00968 0.01258 -3.12100 0.00619 -3.14093 -3.12901 0.00705 -0.00459 -3.14149 3.12894 -0.00796 0.00191 3.13933 -3.13415 0.00327 -0.00271 -3.14013 3.13418 -0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.008979 0.002635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.499158e-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 1 1 1 1 2 2 3 3 4 4 5 5 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 6 7 8 14 12 13 10 30 11 31 12 32 9 27 10 12 21 11 22 13 23 24 25 26 15 28 29 16 17 18 33 19 34 20 35 20 36 37 1.6307 1.6257 1.9421 2.02 1.4652 1.4875 1.4682 1.0005 1.4779 1.0181 1.4506 0.9903 1.5035 1.0429 1.5527 1.5418 1.1079 1.5519 1.1017 1.5416 1.105 1.1072 1.1006 1.1076 1.4814 1.1026 1.1003 1.4223 1.4226 1.4097 1.0956 1.4096 1.0962 1.4155 1.0951 1.4156 1.0951 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 6 6 7 7 8 12 10 11 12 1 1 9 8 8 8 10 10 12 3 3 3 9 9 11 4 4 4 10 10 13 2 2 2 5 5 9 2 2 2 11 11 25 1 1 1 15 15 28 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 7 8 14 8 14 14 13 30 31 32 9 27 27 10 12 21 12 21 21 9 11 22 11 22 22 10 13 23 13 23 23 5 9 24 9 24 24 11 25 26 25 26 26 15 28 29 28 29 29 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 120.7937 108.186 109.301 104.469 111.5092 100.4471 112.6294 104.9763 105.3419 109.47 111.2687 101.6561 111.6485 109.4436 108.7608 109.9142 109.6286 110.2563 108.8125 110.7782 109.28 107.5127 109.4065 108.5365 111.3169 107.6357 113.4816 105.0282 111.8126 110.4397 108.235 112.6075 109.9664 103.773 106.7535 111.9611 111.8699 113.952 104.5274 108.9537 110.0078 109.2847 110.003 109.6432 99.1968 99.4888 116.6902 116.055 112.7272 120.1058 120.4813 119.4098 120.1899 119.5158 120.2932 120.246 119.6185 120.1339 120.0671 119.9309 120.0012 120.0069 119.9558 120.0367 120.0758 119.9696 119.9541 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 7 7 14 14 6 6 6 7 7 7 8 8 8 13 13 13 12 12 12 30 30 30 31 31 31 32 32 32 1 1 1 27 27 27 8 8 8 12 12 12 21 21 21 8 8 8 10 10 10 21 21 21 3 3 3 9 9 9 22 22 22 4 4 4 10 10 10 23 23 23 1 1 28 28 29 29 14 14 17 17 14 14 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 13 13 13 10 10 10 11 11 11 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 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 20 20 20 9 27 9 27 9 27 15 28 29 15 28 29 15 28 29 5 9 24 11 25 26 9 11 22 10 13 23 2 9 24 10 12 21 10 12 21 3 11 22 3 11 22 3 11 22 2 5 24 2 5 24 2 5 24 4 13 23 4 13 23 4 13 23 2 25 26 2 25 26 2 25 26 16 17 16 17 16 17 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 -18.9416 100.0388 -148.8294 -29.849 95.5365 -145.4831 -57.5248 65.2216 -179.6995 78.617 -158.6366 -43.5577 -171.1553 -48.4089 66.67 -59.9911 58.9232 178.7321 -52.5681 -172.6915 69.7525 -99.8391 20.7731 141.7185 -46.4808 77.7972 -164.1761 -67.8552 171.3716 48.6311 -117.4783 122.7772 3.7465 129.7068 9.9624 -109.0684 58.9695 -61.5674 176.7889 178.1796 57.6426 -64.0011 -62.0481 177.415 55.7713 57.5365 179.982 -57.2205 -62.0928 60.3526 -176.8498 177.2551 -60.2994 62.4981 -46.7685 -172.0492 67.3635 74.6778 -50.6029 -171.1902 -165.3697 69.3496 -51.2377 -73.7909 43.2009 164.0705 48.1918 165.1836 -73.9468 170.0554 -72.9528 47.9168 89.459 -89.8963 -22.2186 158.4261 -158.8652 21.7795 179.8732 -0.4954 -0.7646 178.8668 -179.9195 0.5431 0.7207 -178.8167 0.3522 -179.9641 -179.2763 0.4074 -0.2639 -179.9912 179.2712 -0.4562 0.1112 179.8725 -179.5722 0.189 -0.1555 -179.9168 179.5717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.19649999999984 AuxInfo=1/0/N:20,18,19,16,17,13,14,15,11,9,10,12,8,4,3,5,6,7,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,17.1,18.1/rA:37SOOOOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s3s9;s4s10;s2s5s9;s2s11;s1;s14;s15;s15;s16;s17;s18s19;s9;s10;s11;s12;s13;s13;s8;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690156 0.000000 3.628945 4.159129 0.000000 4.623060 3.107037 2.670555 0.000000 4.876818 2.314588 4.233319 4.551918 0.000000 1.442827 5.013038 4.174536 5.550821 4.554376 0.000000 1.445942 5.237567 4.770421 5.170085 5.849837 2.513334 0.000000 1.735391 3.045949 2.798526 3.121186 3.671482 2.556107 2.511698 0.000000 2.756031 2.478719 2.443227 3.187465 2.362862 2.915987 3.836472 1.474588 0.000000 3.799967 2.896093 1.424549 2.427487 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7.693804 2.795949 4.147609 4.533318 2.366299 3.933469 4.394405 0.000000 2.451158 5.476352 2.316499 3.930628 5.565152 3.103364 3.786253 2.926949 3.309695 3.343026 4.311113 4.836598 5.515605 1.102621 2.208522 2.734334 3.464169 4.128887 4.644167 4.909171 3.172909 4.076026 4.883527 5.261975 6.192743 6.163349 3.890961 0.000000 2.454352 5.843428 3.615047 4.005043 6.578326 3.794302 2.985334 3.115220 4.176533 4.423303 4.913078 5.522301 5.995732 1.100275 2.199295 3.454263 2.728646 4.634325 4.123198 4.901295 4.320378 5.382423 5.575145 5.769542 6.410081 6.869392 3.771246 1.834064 0.000000 3.921635 4.385210 1.000517 2.083940 4.825159 4.700515 5.115195 2.950047 2.951012 1.978871 2.333733 4.232836 3.821966 3.244427 4.567323 5.084680 5.663231 6.462886 6.926923 7.269522 3.456633 2.805148 2.600968 5.055815 4.391847 4.416907 3.872961 2.420697 3.244156 0.000000 3.432543 2.975575 2.739502 1.018090 4.441718 4.595243 4.069422 1.814929 2.550167 2.463398 2.004192 3.328089 2.820082 3.688139 5.165949 6.043181 5.974706 7.420656 7.365189 7.997074 3.494960 3.537806 2.873208 3.920754 3.086086 3.823179 2.234437 3.419250 3.330641 2.227969 0.000000 5.761212 2.691332 5.191970 5.341478 0.990325 5.392434 6.674632 4.464086 3.275379 3.805095 4.189224 2.010637 3.340335 7.049872 8.151471 8.301351 9.286730 9.536533 10.404095 10.518517 3.507853 3.447812 4.823433 2.340077 4.208966 2.954209 4.412667 6.505383 7.433101 5.755708 5.171848 0.000000 3.691168 7.324627 4.171914 6.344119 6.707700 3.287517 4.982374 4.876492 4.889471 5.119053 6.432586 6.303714 7.529171 2.724979 2.181481 1.095648 3.447710 2.178536 3.926769 3.442464 4.183464 5.449777 6.947044 6.549873 8.365183 7.980181 5.743568 2.510841 3.773539 4.644430 5.821035 7.605131 0.000000 3.709633 7.969315 5.972247 6.449417 8.615079 4.717083 3.474780 5.150072 6.272377 6.789762 7.382437 7.525268 8.351886 2.735043 2.183313 3.448864 1.096190 3.926033 2.177167 3.441386 6.162110 7.681507 8.083104 7.500591 8.740873 9.244379 5.555643 3.785642 2.510721 5.710207 5.696156 9.410556 4.351751 0.000000 5.624167 9.708877 6.655017 8.752108 9.013682 5.081201 6.516189 7.161567 7.291456 7.624500 8.931348 8.629660 10.010581 4.688417 3.446986 2.174197 3.924988 1.095095 3.444636 2.180120 6.501905 7.912771 9.437368 8.719232 10.833591 10.467085 7.915657 4.829517 5.587878 7.061667 8.178710 9.852583 2.508817 5.021095 0.000000 5.635053 10.202096 7.907223 8.827268 10.508311 6.102617 5.450106 7.349027 8.280633 8.831441 9.636172 9.556385 10.641232 4.693418 3.447867 3.926308 2.174383 3.444894 1.095134 2.180645 7.919147 9.585195 10.300524 9.452273 11.124430 11.458024 7.778894 5.597923 4.825341 7.802497 8.088908 11.302260 5.021869 2.506762 4.349117 0.000000 6.379762 10.931023 8.175709 9.769064 10.675578 6.248325 6.701574 8.149060 8.689051 9.166540 10.271621 10.013624 11.335293 5.411150 3.929782 3.439378 3.438724 2.180231 2.180176 1.095640 8.055022 9.679675 10.861777 9.962895 12.010812 11.973459 8.742323 5.986298 5.978715 8.337527 9.092076 11.490595 4.347067 4.345706 2.510358 2.510831 0.000000 0.6878002 0.1521566 0.1486923 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= 232 232 232 233 233 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 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= 12561 NPrTT= 63305 LenC2= 10809 LenP2D= 33838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.15D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1369.47330821232 -1369.45803481965 0.015273392673 -1369.93650208900 -0.478467269354 -1369.94945891072 -0.012956821717 -1370.08474269675 -0.135283786029 -1370.09196734607 -0.007224649321 -1370.09420683386 -0.002239487791 -1370.09448157960 -0.000274745742 -1370.09448843880 -0.000006859197 -1370.09436343794 0.000125000861 -1370.09436647481 -0.000003036871 -1370.09436528227 0.000001192538 -1370.09436720031 -0.000001918037 -1370.09436725277 -0.000000052465 -1370.09436725702 -0.000000004252 -1370.09436725706 -0.000000000031 -1370.09436725710 -0.000000000045 -1370.09436726 17 1.366541958294e+03 -6.957909570600e+03 2.352751289881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04879396e+00 -2.77930812e-01 5.17970556e-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 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.073933111 -0.079588682 0.076441627 0.001617131 -0.013608539 -0.031455886 0.019270792 -0.014612503 0.012777743 0.009841714 -0.026962971 -0.013570527 0.001674371 0.016684716 0.021361190 0.033205702 0.183203023 0.039576637 0.047542581 -0.070954004 -0.168755291 -0.048414090 -0.003625377 0.013312744 0.001769595 0.010578958 0.001984614 -0.009485210 0.014126799 0.011310738 -0.013749657 0.009560591 0.017018102 0.010316426 0.009002127 -0.003581027 -0.014582313 -0.004594720 0.007742647 0.019506518 -0.044979557 0.065680815 -0.001181891 0.000572237 -0.000053073 -0.003065748 0.002279544 0.003884957 -0.001430769 -0.004594062 -0.007660064 0.003880254 0.004413232 0.009864960 0.006684450 -0.002856405 -0.008012512 0.009582114 0.001125693 0.000108562 -0.006662583 -0.011802167 -0.010024641 -0.003430451 -0.003386598 -0.009949600 0.001654029 0.009596763 -0.005719319 0.006810784 -0.002402460 0.003305598 0.000019701 -0.000969688 0.008976134 -0.001095404 -0.002825656 0.004221443 0.010086911 0.000629889 -0.006274785 0.000953697 0.006931143 -0.014794925 -0.003828368 0.009460189 -0.011800574 -0.004623707 0.004119963 -0.000332316 0.001508983 0.000172119 -0.003922302 -0.004509177 0.003935031 -0.004449690 -0.003767101 0.001239742 0.002971300 -0.001467080 -0.001000140 -0.001253197 0.001780239 0.001662395 0.003561413 0.002544620 -0.001165701 -0.002995866 0.004976048 0.000635078 0.000504370 0.183203023 0.030929739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1370.19035034468 -1370.19038002357 -0.000029678892 -1370.19037677963 0.000003243944 -1370.19038031899 -0.000003539364 -1370.19038067118 -0.000000352187 -1370.19038067195 -0.000000000772 -1370.19038068649 -0.000000014537 -1370.19038068680 -0.000000000316 -1370.19038068684 -0.000000000035 -1370.19038068684 -0.000000000003 -1370.19038069 10 1.364623696802e+03 -6.856829281171e+03 2.303872294731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -88.290984 -18.795594 -18.791272 -18.776309 -18.774611 -18.770342 -18.761380 -14.051981 -10.025042 -9.967735 -9.967404 -9.963417 -9.959912 -9.958931 -9.940979 -9.926547 -9.925949 -9.925434 -9.923245 -9.922648 -7.882825 -5.903011 -5.901214 -5.899246 -0.995086 -0.976724 -0.955154 -0.934252 -0.916504 -0.887185 -0.844167 -0.800432 -0.738083 -0.719615 -0.701026 -0.692960 -0.664117 -0.606044 -0.605586 -0.591223 -0.565235 -0.544630 -0.532974 -0.503466 -0.495748 -0.480849 -0.469269 -0.455666 -0.447005 -0.444891 -0.436825 -0.432788 -0.420464 -0.411617 -0.402215 -0.401110 -0.393126 -0.391450 -0.385503 -0.376556 -0.375183 -0.352382 -0.342854 -0.340901 -0.326056 -0.316940 -0.314280 -0.301356 -0.282386 -0.274244 -0.269957 -0.266367 -0.254625 -0.252840 -0.245831 -0.245589 -0.241822 -0.233996 -0.227478 -0.223705 -0.117890 -0.069462 -0.054211 -0.050976 -0.006623 0.007131 0.018323 0.031940 0.042902 0.058712 0.076407 0.081334 0.087260 0.097652 0.102226 0.107224 0.117912 0.120628 0.122979 0.125067 0.128543 0.129690 0.142751 0.144832 0.150166 0.160703 0.161545 0.174117 0.178329 0.180742 0.194278 0.202776 0.207281 0.211713 0.218175 0.224159 0.233194 0.249808 0.253784 0.270337 0.278976 0.287405 0.296037 0.306785 0.319388 0.324263 0.330179 0.332672 0.340295 0.346600 0.347285 0.349925 0.351829 0.363074 0.373796 0.382111 0.384920 0.387229 0.393220 0.400287 0.410202 0.416950 0.418843 0.431464 0.437759 0.446314 0.460776 0.471563 0.476341 0.495569 0.508430 0.517742 0.538396 0.564571 0.576583 0.583666 0.589874 0.605933 0.615434 0.625929 0.640668 0.645642 0.651215 0.668356 0.680555 0.691045 0.698784 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74113 1.22723 0.97925 1.00449 1.16094 0.57813 1.79577 1.79657 1.79665 0.21095 0.20908 0.20869 0.66493 0.69496 0.69973 0.53708 0.36704 0.33139 1.13243 0.85930 0.95074 0.89404 1.17580 1.10101 1.12490 0.35126 0.27741 0.36154 1.13234 0.85946 0.94187 0.92650 1.15037 1.03346 1.25420 0.42585 0.26429 0.48330 1.13236 0.85944 0.94387 0.92314 1.16324 1.10770 1.16110 0.37883 0.40727 0.37520 1.13234 0.85946 0.94461 0.91131 1.16522 1.14099 1.13924 0.38165 0.35378 0.40460 1.13287 0.85889 0.98079 1.01788 1.17946 0.89493 1.18144 0.48149 0.32228 0.47899 1.13288 0.85889 0.98135 1.01658 1.19376 1.20613 0.85572 0.49506 0.49248 0.30748 1.15981 0.83047 0.84738 0.94566 0.83385 1.10839 0.95922 0.28340 0.48453 0.22096 1.17434 0.81401 0.73287 0.57774 0.88860 0.87680 0.83472 0.12183 0.08814 0.00341 1.17442 0.81407 0.73959 0.55448 0.79276 0.87549 0.88375 0.04055 0.07548 0.14655 1.17444 0.81409 0.74170 0.56276 0.86607 0.80619 0.87766 0.07301 0.11209 0.15110 1.17458 0.81399 0.75884 0.56504 0.80978 0.79578 0.86893 0.10229 0.11810 0.17559 1.17441 0.81412 0.74570 0.61809 0.89313 0.86419 0.83215 0.12617 0.15095 0.12728 1.17443 0.81387 0.73011 0.87191 0.91093 0.82770 0.87178 0.12019 0.21116 0.25608 1.17436 0.81405 0.75361 0.37186 0.88009 0.85110 0.87119 -0.20452 0.02767 -0.06443 1.17442 0.81402 0.75750 0.55935 0.93494 0.81341 0.85147 0.08984 0.16881 0.17614 1.17442 0.81404 0.75664 0.55515 0.92046 0.82528 0.85579 0.03897 0.22677 0.18517 1.17442 0.81415 0.75724 0.52021 0.91369 0.82960 0.86219 -0.01666 0.19638 0.16468 1.17442 0.81415 0.75715 0.51959 0.92475 0.82212 0.85845 0.05282 0.15624 0.13576 1.17445 0.81415 0.75935 0.53626 0.94239 0.80930 0.84090 0.13761 0.13195 0.07681 0.50240 0.15899 0.51352 0.21098 0.51530 0.23438 0.51588 0.22469 0.51170 0.23821 0.51116 0.27385 0.48379 0.17169 0.49778 0.17377 0.50569 0.21664 0.47216 0.16356 0.45654 0.15329 0.48228 0.15023 0.51347 0.23775 0.51394 0.24051 0.51491 0.25049 0.51495 0.25046 0.51503 0.24941 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 S O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.996003 -0.228426 -0.471663 -0.452165 -0.433190 -0.529015 -0.540345 -0.673678 -0.112466 -0.097145 -0.179112 -0.182920 -0.346197 -0.788145 0.525014 -0.339906 -0.352692 -0.215907 -0.215458 -0.223170 0.338607 0.275502 0.250325 0.259434 0.250090 0.214984 0.344521 0.328444 0.277668 0.364282 0.390166 0.367492 0.248779 0.245544 0.234594 0.234599 0.235552 0.00000 -2.52948576e-01 -6.13351157e-02 7.63001698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6429 -0.1559 1.9394 2.0491 -94.9067 -127.8695 -136.3705 -14.2633 2.7465 2.3098 24.8088 -8.1539 -16.6550 -14.2633 2.7465 2.3098 57.8249 13.1515 27.0498 -12.2566 36.2064 29.7310 6.2290 1.0421 -7.6969 34.1694 -6462.7481 -1033.2779 -1139.0940 121.4997 -156.0828 107.3858 30.6575 -3.8424 60.1385 -1368.3462 -1456.0862 -325.4169 82.2101 2.8827 122.7346 0 -1370.1903807 3.346E-9 4.121E-5 18.4447713,-6.0622179,-12.3825534,-10.6044416,2.0419748,1.7172582 C01 [X(C12H17N1O6S1)] -0.2529486 -0.0613351 0.7630017 @ -0.000081339 0.000061690 0.000164933 -0.000035423 -0.000078185 0.000009650 -0.000096330 -0.000023464 -0.000088661 -0.000022486 0.000062163 0.000045299 -0.000002820 -0.000055659 -0.000068008 0.000018190 -0.000081762 -0.000040970 0.000015891 -0.000041048 -0.000057956 0.000067812 -0.000026221 -0.000106562 0.000035984 0.000005770 0.000099241 0.000067782 -0.000003953 0.000010153 0.000034968 -0.000069155 -0.000040899 0.000003515 0.000139575 0.000080789 0.000008519 0.000082654 -0.000038283 -0.000013731 0.000064373 -0.000032804 0.000015789 0.000016222 0.000022319 -0.000024937 -0.000023473 -0.000008462 -0.000005069 -0.000014345 0.000002963 0.000014215 -0.000010575 0.000009589 -0.000001446 -0.000007435 0.000009899 0.000000003 -0.000009787 0.000012802 -0.000011483 0.000003900 -0.000022778 -0.000040805 0.000009921 -0.000009176 0.000003051 0.000025902 0.000012602 0.000004350 -0.000017075 -0.000011203 0.000001028 -0.000002168 -0.000003168 -0.000010267 0.000000843 -0.000016152 0.000002190 0.000005012 0.000044676 -0.000011875 -0.000042666 0.000003566 0.000004617 -0.000000890 -0.000015444 0.000022379 0.000027840 0.000020515 0.000009779 0.000015597 -0.000027005 0.000032082 0.000033735 0.000002047 0.000000623 -0.000003749 0.000003211 -0.000003723 -0.000003754 0.000004263 -0.000001009 -0.000010878 0.000010339 -0.000000115 -0.000014865 0.000008359 0.000000093 -0.000014094 0.000010319 286.19649999999984 AuxInfo=1/0/N:20,18,19,16,17,13,14,15,11,9,10,12,8,4,3,5,6,7,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,17.1,18.1/rA:37SOOOOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s3s9;s4s10;s2s5s9;s2s11;s1;s14;s15;s15;s16;s17;s18s19;s9;s10;s11;s12;s13;s13;s8;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000257006 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H17NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.19649999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,14,15,11,9,10,12,8,4,3,5,6,7,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,17.1,18.1/rA:37SOOOOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s3s9;s4s10;s2s5s9;s2s11;s1;s14;s15;s15;s16;s17;s18s19;s9;s10;s11;s12;s13;s13;s8;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22687.inp" -scrdir="/scratch/" chk=000257006-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257006 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000566 0.000103 0.075976 0.028446 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.484398e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.1429036261 242 560 242 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 0 286.19649999999984 AuxInfo=1/0/N:20,18,19,16,17,13,14,15,11,9,10,12,8,4,3,5,6,7,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,17.1,18.1/rA:37SOOOOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s3s9;s4s10;s2s5s9;s2s11;s1;s14;s15;s15;s16;s17;s18s19;s9;s10;s11;s12;s13;s13;s8;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670973 0.000000 3.783858 4.282936 0.000000 4.362886 3.183266 2.720781 0.000000 5.027471 2.425930 4.219623 4.618539 0.000000 1.630737 5.111903 4.217060 5.425073 4.702053 0.000000 1.625724 5.264163 5.184486 5.078510 6.088741 2.831388 0.000000 1.942150 2.863084 2.917757 2.719226 3.725763 2.899687 2.827139 0.000000 2.854951 2.463038 2.486737 3.060396 2.402219 3.039065 4.072930 1.503469 0.000000 3.910146 2.953351 1.468221 2.445832 2.866391 4.221275 5.210088 2.495059 1.552664 0.000000 4.742138 2.539891 2.463460 1.477871 3.459573 5.401109 5.720843 2.962255 2.533834 1.551874 0.000000 3.946926 1.465190 3.833217 3.726212 1.450608 3.980900 4.820071 2.475575 1.541763 2.529047 2.943561 0.000000 5.354915 1.487516 3.834988 2.525098 2.928181 5.898550 6.124085 3.437083 2.916351 2.561760 1.541577 2.456968 0.000000 2.020010 5.842333 3.304741 4.372391 6.166527 2.986193 3.021848 3.045512 3.819754 4.157110 4.980715 5.254556 6.064860 0.000000 2.878674 7.189476 4.519052 5.847173 7.281493 3.369661 3.619197 4.370153 5.045529 5.454127 6.410006 6.457336 7.488524 1.481374 0.000000 3.653503 7.775746 4.791773 6.648892 7.420966 3.514350 4.655963 5.113605 5.424343 5.766016 6.953911 6.840787 8.050292 2.516167 1.422300 0.000000 3.663353 8.125054 5.767116 6.704882 8.459219 4.336638 3.804838 5.262048 6.174776 6.668353 7.466656 7.504837 8.495228 2.521163 1.422604 2.456401 0.000000 4.842869 9.125218 6.171047 8.039878 8.685236 4.557545 5.618303 6.449535 6.771916 7.155039 8.362775 8.142547 9.447836 3.809417 2.454961 1.409730 2.829907 0.000000 4.850207 9.424041 6.954749 8.086340 9.586065 5.216812 4.936889 6.567622 7.385736 7.899311 8.793223 8.706874 9.829120 3.813096 2.455805 2.831188 1.409602 2.452711 0.000000 5.343839 9.873040 7.127143 8.674938 9.688538 5.311717 5.738733 7.078861 7.644662 8.110950 9.189200 8.990751 10.256425 4.315511 2.834142 2.447523 2.446781 1.415470 1.415596 0.000000 2.698549 3.411526 2.768494 4.040551 2.637255 2.305743 4.110547 2.150050 1.107943 2.197609 3.503474 2.169391 3.936106 3.696095 4.677634 4.809939 5.889248 6.086904 6.969892 7.055989 0.000000 4.715092 3.377028 2.083966 3.405111 2.521269 4.696363 6.099683 3.440112 2.170744 1.101703 2.205699 2.780357 2.905542 4.982943 6.154993 6.245547 7.452371 7.583552 8.603349 8.662019 2.485580 0.000000 5.692366 3.459256 2.785133 2.062055 4.128112 6.314212 6.726048 4.005778 3.497746 2.197069 1.105021 3.896743 2.159541 5.659316 7.053237 7.523928 8.138385 8.919193 9.442706 9.790390 4.354533 2.502459 0.000000 3.849966 2.035976 4.678541 4.498726 2.128743 3.772189 4.463327 2.727843 2.207886 3.510689 3.940127 1.107228 3.359933 5.488577 6.576025 6.989995 7.509486 8.212872 8.658361 8.974007 2.550184 3.807770 4.945214 0.000000 5.979616 2.060402 4.611785 2.673605 3.937025 6.713315 6.533379 4.039096 3.838829 3.499989 2.179144 3.352419 1.100563 6.648800 8.110597 8.803154 9.006022 10.204001 10.379240 10.921241 4.909149 3.938124 2.580673 4.090059 0.000000 6.124461 2.123633 4.258462 3.447750 2.677033 6.439126 7.018782 4.280816 3.428534 2.916517 2.175109 2.785473 1.107617 6.825018 8.201999 8.614811 9.300126 9.999727 10.594931 10.910695 4.286462 2.833037 2.408414 3.737461 1.808872 0.000000 2.382851 2.579201 3.904254 3.154484 3.864266 3.328718 2.698310 1.042885 2.122475 3.268156 3.438998 2.442752 3.493644 3.831337 5.075770 5.898332 5.795141 7.172485 7.087836 7.693805 2.795949 4.147609 4.533319 2.366299 3.933469 4.394405 0.000000 2.451158 5.476352 2.316499 3.930628 5.565152 3.103364 3.786254 2.926950 3.309695 3.343026 4.311113 4.836598 5.515604 1.102621 2.208523 2.734334 3.464169 4.128888 4.644167 4.909171 3.172909 4.076026 4.883527 5.261975 6.192742 6.163349 3.890961 0.000000 2.454352 5.843428 3.615047 4.005043 6.578327 3.794302 2.985334 3.115221 4.176533 4.423303 4.913079 5.522301 5.995732 1.100275 2.199296 3.454263 2.728646 4.634325 4.123198 4.901296 4.320379 5.382423 5.575146 5.769543 6.410080 6.869393 3.771246 1.834065 0.000000 3.921635 4.385211 1.000517 2.083940 4.825159 4.700515 5.115196 2.950047 2.951013 1.978871 2.333733 4.232837 3.821965 3.244427 4.567324 5.084680 5.663232 6.462887 6.926923 7.269522 3.456634 2.805148 2.600967 5.055816 4.391846 4.416907 3.872962 2.420697 3.244157 0.000000 3.432543 2.975575 2.739502 1.018089 4.441717 4.595243 4.069422 1.814928 2.550167 2.463397 2.004192 3.328089 2.820082 3.688139 5.165950 6.043181 5.974707 7.420656 7.365189 7.997074 3.494959 3.537806 2.873208 3.920754 3.086085 3.823179 2.234437 3.419250 3.330642 2.227968 0.000000 5.761212 2.691332 5.191970 5.341478 0.990324 5.392434 6.674632 4.464086 3.275379 3.805095 4.189224 2.010637 3.340335 7.049872 8.151472 8.301351 9.286730 9.536533 10.404095 10.518517 3.507853 3.447812 4.823433 2.340077 4.208967 2.954209 4.412667 6.505383 7.433101 5.755708 5.171847 0.000000 3.691168 7.324628 4.171914 6.344119 6.707701 3.287517 4.982375 4.876493 4.889471 5.119054 6.432586 6.303714 7.529171 2.724980 2.181481 1.095648 3.447710 2.178536 3.926769 3.442463 4.183465 5.449778 6.947045 6.549874 8.365183 7.980181 5.743568 2.510841 3.773540 4.644431 5.821035 7.605131 0.000000 3.709633 7.969316 5.972248 6.449417 8.615080 4.717084 3.474780 5.150073 6.272377 6.789763 7.382438 7.525268 8.351886 2.735044 2.183314 3.448864 1.096190 3.926033 2.177166 3.441387 6.162110 7.681507 8.083104 7.500592 8.740872 9.244380 5.555644 3.785642 2.510721 5.710208 5.696156 9.410556 4.351751 0.000000 5.624167 9.708878 6.655017 8.752107 9.013683 5.081201 6.516189 7.161568 7.291455 7.624501 8.931348 8.629660 10.010580 4.688417 3.446986 2.174198 3.924988 1.095096 3.444636 2.180120 6.501905 7.912770 9.437368 8.719232 10.833591 10.467085 7.915657 4.829517 5.587878 7.061668 8.178710 9.852583 2.508817 5.021095 0.000000 5.635053 10.202096 7.907224 8.827268 10.508311 6.102617 5.450106 7.349027 8.280633 8.831441 9.636172 9.556385 10.641232 4.693418 3.447867 3.926308 2.174383 3.444894 1.095135 2.180646 7.919147 9.585195 10.300524 9.452274 11.124430 11.458024 7.778894 5.597923 4.825341 7.802497 8.088908 11.302260 5.021869 2.506761 4.349117 0.000000 6.379762 10.931023 8.175709 9.769064 10.675579 6.248326 6.701574 8.149061 8.689051 9.166540 10.271622 10.013624 11.335293 5.411151 3.929782 3.439378 3.438725 2.180231 2.180177 1.095640 8.055023 9.679675 10.861778 9.962896 12.010812 11.973459 8.742323 5.986299 5.978715 8.337528 9.092076 11.490595 4.347067 4.345707 2.510358 2.510832 0.000000 C12H17NO6S 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 0 286.19649999999984 AuxInfo=1/0/N:20,18,19,16,17,13,14,15,11,9,10,12,8,4,3,5,6,7,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,17.1,18.1/rA:37SOOOOO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s3s9;s4s10;s2s5s9;s2s11;s1;s14;s15;s15;s16;s17;s18s19;s9;s10;s11;s12;s13;s13;s8;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6878003 0.1521566 0.1486923 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= 12561 NPrTT= 63305 LenC2= 10809 LenP2D= 33838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.15D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1369.51837855565 -1369.15434981892 0.364028736723 -1369.66880010056 -0.514450281633 -1369.37808174585 0.290718354712 -1370.05993710826 -0.681855362411 -1370.05969223195 0.000244876310 -1370.18641084018 -0.126718608234 -1370.18925132501 -0.002840484833 -1370.19034476054 -0.001093435529 -1370.19050470551 -0.000159944972 -1370.19053369119 -0.000028985678 -1370.19053853475 -0.000004843560 -1370.19031399163 0.000224543117 -1370.19031535507 -0.000001363434 -1370.19031351396 0.000001841110 -1370.19031628213 -0.000002768173 -1370.19031722289 -0.000000940758 -1370.19031724717 -0.000000024284 -1370.19031725006 -0.000000002884 -1370.19031725033 -0.000000000276 -1370.19031725031 0.000000000024 -1370.19031725037 -0.000000000060 -1370.19031725 22 1.364623933997e+03 -6.856829455081e+03 2.303872300207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.86D+02 1.21D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.89D+02 4.44D+00. 111 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.05D-01 1.72D-01. 111 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.86D-04 1.30D-03. 85 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 5.29D-08 2.03D-05. 10 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.52D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 9.80D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.756 0.538 136.654 -3.359 4.607 165.670 461.224 12.491 269.189 -12.897 17.613 404.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4063S 2018-02-23T13:03:14.000+01:00 -88.29099 -18.79560 -18.79127 -18.77631 -18.77462 -18.77034 -18.76137 -14.05199 -10.02503 -9.96773 -9.96739 -9.96342 -9.95990 -9.95892 -9.94098 -9.92655 -9.92595 -9.92544 -9.92325 -9.92265 -7.88283 -5.90302 -5.90122 -5.89925 -0.99508 -0.97672 -0.95515 -0.93425 -0.91650 -0.88719 -0.84417 -0.80044 -0.73808 -0.71961 -0.70103 -0.69296 -0.66412 -0.60604 -0.60558 -0.59122 -0.56524 -0.54463 -0.53297 -0.50345 -0.49574 -0.48086 -0.46927 -0.45566 -0.44701 -0.44489 -0.43682 -0.43279 -0.42047 -0.41162 -0.40221 -0.40111 -0.39312 -0.39145 -0.38550 -0.37655 -0.37518 -0.35238 -0.34285 -0.34090 -0.32606 -0.31694 -0.31428 -0.30136 -0.28239 -0.27424 -0.26996 -0.26637 -0.25463 -0.25284 -0.24583 -0.24559 -0.24182 -0.23400 -0.22748 -0.22371 -0.11789 -0.06946 -0.05422 -0.05097 -0.00662 0.00713 0.01832 0.03194 0.04292 0.05871 0.07640 0.08134 0.08726 0.09765 0.10223 0.10723 0.11791 0.12062 0.12298 0.12507 0.12854 0.12969 0.14275 0.14484 0.15016 0.16071 0.16155 0.17412 0.17833 0.18074 0.19428 0.20278 0.20728 0.21171 0.21816 0.22415 0.23320 0.24981 0.25379 0.27036 0.27901 0.28742 0.29605 0.30678 0.31939 0.32429 0.33019 0.33269 0.34028 0.34660 0.34730 0.34994 0.35184 0.36303 0.37381 0.38212 0.38492 0.38723 0.39324 0.40028 0.41024 0.41701 0.41884 0.43146 0.43776 0.44631 0.46079 0.47156 0.47632 0.49559 0.50845 0.51775 0.53841 0.56458 0.57659 0.58367 0.58988 0.60594 0.61543 0.62593 0.64065 0.64565 0.65125 0.66834 0.68057 0.69104 0.69877 0.72636 0.72884 0.74751 0.76108 0.76712 0.79236 0.79707 0.82087 0.82863 0.83987 0.84666 0.87598 0.89479 0.89848 0.90276 0.90919 0.91978 0.92780 0.93393 0.95687 0.96305 0.98120 1.00449 1.00836 1.01887 1.03170 1.03694 1.07014 1.08892 1.10143 1.10828 1.12732 1.13505 1.14804 1.17034 1.19938 1.20320 1.22630 1.27689 1.28470 1.31794 1.33866 1.37546 1.41015 1.43941 1.47367 1.56342 1.67565 1.72132 1.74569 1.81491 5.09177 5.10056 5.13294 7.30043 22.28589 22.38935 22.50061 22.50398 22.53407 22.55781 22.59484 22.61683 22.62975 22.65169 22.66260 22.75538 31.45419 41.41389 41.43320 41.47482 41.50435 41.52578 41.55276 191.52120 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 S O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.995927 -0.228559 -0.471667 -0.452192 -0.433288 -0.528997 -0.540340 -0.673734 -0.112354 -0.097241 -0.179113 -0.182701 -0.345919 -0.787922 0.524923 -0.339916 -0.352698 -0.215918 -0.215473 -0.223141 0.338614 0.275480 0.250316 0.259422 0.249995 0.214899 0.344529 0.328409 0.277617 0.364284 0.390141 0.367512 0.248793 0.245550 0.234603 0.234621 0.235538 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 S O O O O O O N C C C C C C C C C C C C 0.995927 -0.228559 -0.107382 -0.062052 -0.065776 -0.528997 -0.540340 -0.329206 0.226260 0.178239 0.071203 0.076721 0.118975 -0.181897 0.524923 -0.091123 -0.107148 0.018685 0.019147 0.012398 0.00000 2.39262135e-01 6.14504630e-01 4.63737202e-01 2.84756366e+02 5.38203143e-01 1.36654045e+02 -3.35876247e+00 4.60656868e+00 1.65669605e+02 -19.5725 -4.9361 -0.0013 -0.0008 0.0010 3.1612 19.3790 30.2144 33.4540 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 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 15.6586 29.6279 33.0142 58.6310 70.8846 76.5063 109.7703 152.1669 157.4001 159.9501 179.3005 189.2098 212.7607 241.6091 277.8021 308.7914 327.6143 348.4583 352.2558 357.9753 378.2530 387.7656 400.5421 419.9327 442.7665 463.5561 494.7437 517.4093 527.1050 564.1457 576.0203 615.6495 616.6423 684.1747 694.1149 761.5826 773.3917 776.0109 796.0547 814.9761 823.8051 837.0436 850.5219 875.6325 886.5147 890.1589 933.8469 935.6132 955.5460 976.9036 982.1720 982.4937 989.4381 1003.2300 1013.9615 1026.6596 1031.4810 1063.7563 1069.3690 1084.0079 1110.1289 1132.5355 1177.1358 1189.1791 1192.0916 1213.2355 1225.3045 1233.4706 1235.7013 1239.2251 1271.0927 1296.9635 1317.3590 1319.2878 1331.6745 1331.7996 1351.6427 1367.4185 1381.8158 1390.0763 1395.6057 1430.1215 1441.9337 1444.2073 1450.2117 1485.1406 1588.4317 1610.8246 2997.5425 3001.8379 3021.4344 3032.7099 3034.5351 3079.2678 3088.8959 3109.3534 3130.8210 3135.8587 3137.8726 3145.8298 3157.9339 3171.2340 3318.7311 3405.1537 3573.5745 6.7905 4.0610 5.5678 6.1660 5.6473 6.2895 6.7911 7.0620 8.2255 7.5521 6.0478 7.4166 5.8929 7.6423 4.9148 5.9767 6.1939 2.3538 2.5784 2.1271 3.4839 2.3106 2.7826 6.6042 7.1508 4.1381 2.7558 4.1034 1.4613 3.9367 4.3937 6.3064 4.7989 4.2738 1.6983 4.2279 2.0436 2.6212 2.8455 4.3638 5.5732 2.5488 1.2528 2.7819 2.0437 1.7647 1.4398 3.5082 2.8462 2.3125 2.3909 2.2388 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