Gaussian 09 GINC-KIMIK2024 CBGUSER 000217543 EM64L-G09RevD.01 6-Dec-2017 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 242.2315999999999 0 1 AuxInfo=1/0/N:17,16,15,4,5,14,13,6,12,7,18,11,10,9,8,3,2,1/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:43SONCCCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s8;s8;s9;s3;s10;s11s13;s9;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5455.inp" -scrdir="/scratch/" chk=000217543.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217543 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 32 16 14 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 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 43 7 8 6 12 27 5 6 19 20 7 21 22 23 24 25 26 9 10 11 15 13 16 14 17 18 28 29 14 30 31 32 33 34 35 36 37 38 39 40 41 42 1.8173 1.3491 1.4632 1.3991 1.4963 1.4982 1.0262 1.5304 1.5376 1.1101 1.107 1.5273 1.109 1.1092 1.1133 1.1115 1.1023 1.1024 1.4073 1.4085 1.4107 1.4925 1.4007 1.4915 1.4026 1.4952 1.5266 1.1139 1.1132 1.396 1.0885 1.0888 1.0975 1.1022 1.0988 1.1022 1.0983 1.098 1.0998 1.099 1.0973 1.1081 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 18 7 6 6 12 5 5 5 6 6 19 4 4 4 7 7 21 3 3 3 4 4 23 2 2 2 5 5 25 2 2 9 8 8 11 8 8 13 9 9 14 3 3 3 18 18 28 10 10 14 11 11 13 9 9 9 32 32 33 10 10 10 35 35 36 11 11 11 38 38 39 1 1 1 12 12 41 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 43 8 12 27 27 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 9 10 10 11 15 15 13 16 16 14 17 17 18 28 29 28 29 29 14 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 12 41 42 41 42 42 99.6912 113.3732 111.6601 109.6453 109.5792 110.8239 110.3795 110.2096 109.249 110.3013 105.7545 111.0473 111.0335 110.9013 109.3287 109.2998 105.046 108.9465 107.8738 113.2104 109.787 110.2512 106.6936 102.9559 108.4735 108.8262 113.1381 113.0309 110.0303 118.4835 118.7233 122.632 118.2243 120.1633 121.6087 117.7915 121.2314 120.975 119.5935 120.6563 119.7501 108.1719 107.9053 113.1492 110.4178 110.6613 106.4978 120.6306 119.6683 119.7011 121.1229 119.6245 119.2519 111.4736 111.4006 111.3873 107.8991 107.6837 106.7746 111.3632 111.6465 111.3792 106.9398 107.74 107.5443 111.0149 111.3575 112.6469 107.308 107.0985 107.1376 109.7566 106.7272 111.1886 111.8557 111.1046 106.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 8 8 8 7 7 12 12 12 27 27 27 6 6 6 27 27 27 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 10 10 2 2 9 9 8 8 15 15 8 8 8 11 11 11 8 8 16 16 8 8 8 13 13 13 9 9 17 17 9 9 9 14 14 14 3 3 3 28 28 28 29 29 29 10 10 30 30 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 7 7 7 8 8 6 6 6 6 6 6 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 12 41 42 5 25 26 9 10 4 23 24 4 23 24 18 28 29 18 28 29 7 21 22 7 21 22 7 21 22 3 23 24 3 23 24 3 23 24 2 25 26 2 25 26 2 25 26 11 15 11 15 13 16 13 16 14 17 14 17 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 13 31 13 31 38 39 40 38 39 40 1 41 42 1 41 42 1 41 42 11 31 11 31 72.8339 -165.7686 -50.503 -178.316 61.5531 -58.1456 -94.4037 90.0878 178.1325 -62.739 55.0806 56.4895 175.618 -66.5624 176.0325 56.5658 -60.9959 -62.2863 178.247 60.6853 -179.2795 58.8542 -57.5414 -58.1108 -179.9771 63.6273 58.3381 -63.5282 -179.9238 176.4248 58.4965 -58.7697 54.5915 -63.3368 179.397 -61.2462 -179.1745 63.5593 -178.6029 -61.7376 64.1643 -55.7477 61.1175 -172.9805 58.7284 175.5937 -58.5044 -176.043 3.2706 -0.7205 178.5931 175.9785 -3.4962 0.6667 -178.808 0.1565 -179.9418 -179.1468 0.755 112.6269 -7.9632 -127.0668 -68.0832 171.3267 52.2231 -0.049 -179.9473 179.4271 -0.4711 14.6591 134.1206 -105.638 -164.7989 -45.3374 74.904 0.4393 -179.8735 -179.4633 0.2239 -63.6753 55.8251 176.2215 116.2262 -124.2733 -3.877 -178.2869 63.4474 -54.9006 -60.4171 -178.6828 62.9692 57.2426 -61.0231 -179.3712 -0.4968 179.8148 179.4014 -0.287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 258 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 43 43 43 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= 13203 NPrTT= 64713 LenC2= 10476 LenP2D= 32449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.03D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00242 0.00251 0.00307 0.00373 0.00398 0.00421 0.00447 0.00814 0.00840 0.00849 0.01438 0.01509 0.01545 0.01617 0.01925 0.01983 0.01985 0.02084 0.02096 0.02116 0.02547 0.03521 0.03653 0.04174 0.04344 0.04494 0.04733 0.04815 0.04964 0.05404 0.05538 0.05593 0.05859 0.07162 0.07182 0.07230 0.07290 0.07302 0.07378 0.08233 0.08266 0.08626 0.08952 0.10974 0.11079 0.11755 0.12097 0.12204 0.12431 0.12625 0.13553 0.13640 0.15296 0.15887 0.15993 0.15999 0.16000 0.16000 0.16002 0.16007 0.16018 0.16045 0.16059 0.16369 0.18519 0.19824 0.21854 0.21895 0.22006 0.22125 0.22251 0.22511 0.24042 0.24488 0.24735 0.24996 0.25010 0.25120 0.25731 0.26170 0.28081 0.28746 0.29348 0.29629 0.29995 0.32040 0.32207 0.32265 0.32323 0.32450 0.32623 0.32667 0.32706 0.32785 0.32847 0.32892 0.32950 0.33117 0.33205 0.33344 0.33425 0.33447 0.33480 0.33693 0.33747 0.33801 0.33823 0.33928 0.33966 0.34005 0.34560 0.34972 0.35098 0.37869 0.41293 0.41353 0.43498 0.44524 0.44902 0.45561 0.45666 0.46634 RFO step: Lambda=-3.55153399D-08. 1 2 3 0.00121958 0.00000145 0.00000000 0.00000142 0.00000034 0.00000034 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 R41 R42 R43 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.58441 2.61953 2.80115 2.69922 2.79747 2.79489 1.94740 2.92049 2.91237 2.09237 2.10005 2.89181 2.09252 2.09247 2.09433 2.11607 2.09967 2.09770 2.68591 2.68771 2.69712 2.86796 2.67284 2.86815 2.67455 2.86986 2.90630 2.09379 2.11072 2.66751 2.07264 2.07215 2.09335 2.08065 2.09097 2.08499 2.08607 2.09410 2.09288 2.09203 2.08498 2.08698 2.08066 1.67794 1.99358 2.01238 1.93954 1.94407 1.96256 1.92784 1.91087 1.89219 1.90621 1.86127 1.95546 1.92592 1.92129 1.89992 1.89497 1.86368 1.93515 1.88253 1.97002 1.90764 1.90571 1.86043 1.87570 1.90728 1.91502 1.94172 1.93656 1.88750 2.07080 2.07095 2.14026 2.07121 2.10243 2.10950 2.04896 2.11600 2.11815 2.07840 2.10467 2.10010 1.91575 1.88090 1.98970 1.90776 1.90620 1.86147 2.11249 2.07922 2.09147 2.11491 2.08003 2.08816 1.94675 1.92983 1.93911 1.89784 1.86150 1.88634 1.93337 1.93482 1.94948 1.89931 1.87420 1.87016 1.94833 1.95033 1.93839 1.86037 1.88033 1.88230 1.96811 1.81164 1.91062 1.94186 1.93416 1.89256 1.15796 -3.02158 -1.00382 -3.11158 1.06252 -1.00426 -1.68833 1.50396 -3.10216 -1.01405 1.03657 0.94772 3.03583 -1.19673 2.96040 0.88433 -1.17816 -1.09174 3.11536 1.05288 3.13921 1.01919 -1.03347 -1.02762 3.13554 1.08288 1.01694 -1.10309 3.12744 3.13670 1.06369 -0.96525 1.00009 -1.07291 -3.10186 -1.02155 -3.09456 1.15968 3.11549 -1.08045 1.02180 -1.03280 1.05446 -3.12648 0.98984 3.07709 -1.10384 -3.10442 0.02581 -0.01565 3.11458 3.10026 -0.02774 0.01149 -3.11650 0.00464 3.14129 -3.12554 0.01111 2.01990 -0.09428 -2.18883 -1.13331 3.03570 0.94115 0.00359 -3.13209 3.13156 -0.00411 0.53718 2.64758 -1.55128 -2.59027 -0.47987 1.60446 0.00999 3.13770 -3.12667 0.00104 -1.08079 1.00081 3.10353 2.05580 -2.14579 -0.04307 3.09503 1.06770 -1.03943 -1.12868 3.12717 1.02004 0.90185 -1.12548 3.05057 -0.01435 3.14118 3.12128 -0.00637 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -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 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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-0.00032 -0.00032 -0.00050 -0.00034 -0.00035 -0.00004 -0.00004 0.00007 0.00006 0.00001 -0.00013 -0.00010 -0.00025 0.00002 0.00000 0.00003 0.00001 -0.00035 -0.00031 -0.00028 -0.00035 -0.00032 -0.00029 0.00004 -0.00004 0.00019 0.00011 0.00034 0.00034 0.00044 0.00019 0.00019 0.00029 -0.00008 0.00003 -0.00006 0.00005 -0.00016 -0.00013 -0.00014 -0.00018 -0.00015 -0.00016 0.00000 0.00008 -0.00007 -0.00004 0.00004 -0.00011 0.00003 0.00010 -0.00005 0.00005 -0.00006 0.00013 0.00002 0.00022 -0.00003 -0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 0.00005 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00003 -0.00005 0.00002 -0.00007 0.00001 0.00007 -0.00012 0.00005 -0.00004 0.00002 0.00002 -0.00001 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00004 0.00001 0.00010 -0.00020 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00007 -0.00002 -0.00010 0.00004 0.00011 0.00003 0.00016 0.00016 0.00015 0.00017 0.00010 0.00010 -0.00041 -0.00056 0.00007 0.00007 0.00009 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00008 0.00004 0.00005 -0.00031 -0.00037 -0.00038 -0.00032 -0.00038 -0.00038 -0.00034 -0.00041 -0.00041 -0.00008 -0.00009 -0.00010 -0.00006 -0.00007 -0.00008 -0.00005 -0.00006 -0.00007 -0.00049 -0.00040 -0.00042 -0.00044 -0.00036 -0.00037 -0.00044 -0.00036 -0.00037 -0.00005 -0.00001 0.00010 0.00013 0.00002 -0.00025 -0.00014 -0.00041 0.00000 0.00003 -0.00004 0.00000 0.00018 0.00017 0.00021 0.00021 0.00020 0.00024 0.00008 0.00000 0.00034 0.00026 0.00321 0.00337 0.00345 0.00293 0.00309 0.00317 -0.00006 0.00000 -0.00009 -0.00003 0.00011 0.00013 0.00011 0.00015 0.00016 0.00015 -0.00016 -0.00013 -0.00026 -0.00015 -0.00011 -0.00025 -0.00015 -0.00011 -0.00024 0.00002 -0.00004 0.00010 0.00004 3.58463 2.61950 2.80110 2.69926 2.79746 2.79490 1.94739 2.92050 2.91236 2.09237 2.10006 2.89182 2.09252 2.09247 2.09434 2.11606 2.09966 2.09771 2.68588 2.68770 2.69714 2.86794 2.67283 2.86812 2.67455 2.86985 2.90625 2.09379 2.11071 2.66754 2.07264 2.07214 2.09334 2.08065 2.09097 2.08501 2.08605 2.09412 2.09288 2.09203 2.08498 2.08696 2.08065 1.67791 1.99353 2.01243 1.93954 1.94408 1.96259 1.92781 1.91088 1.89218 1.90622 1.86126 1.95544 1.92594 1.92128 1.89997 1.89494 1.86367 1.93513 1.88254 1.97003 1.90765 1.90570 1.86044 1.87575 1.90732 1.91497 1.94174 1.93650 1.88751 2.07087 2.07083 2.14031 2.07117 2.10245 2.10951 2.04895 2.11592 2.11823 2.07840 2.10467 2.10010 1.91575 1.88089 1.98970 1.90779 1.90618 1.86147 2.11246 2.07924 2.09147 2.11493 2.08004 2.08814 1.94677 1.92984 1.93911 1.89783 1.86152 1.88630 1.93337 1.93486 1.94949 1.89942 1.87400 1.87019 1.94834 1.95033 1.93840 1.86037 1.88032 1.88228 1.96804 1.81163 1.91052 1.94190 1.93427 1.89259 1.15812 -3.02141 -1.00367 -3.11141 1.06262 -1.00416 -1.68875 1.50340 -3.10209 -1.01398 1.03667 0.94773 3.03584 -1.19670 2.96042 0.88431 -1.17817 -1.09166 3.11541 1.05293 3.13890 1.01881 -1.03385 -1.02794 3.13516 1.08250 1.01659 -1.10349 3.12703 3.13662 1.06361 -0.96535 1.00003 -1.07298 -3.10194 -1.02161 -3.09462 1.15961 3.11500 -1.08085 1.02138 -1.03324 1.05410 -3.12685 0.98940 3.07674 -1.10422 -3.10446 0.02580 -0.01555 3.11471 3.10027 -0.02799 0.01135 -3.11691 0.00463 3.14132 -3.12558 0.01111 2.02008 -0.09410 -2.18862 -1.13310 3.03590 0.94139 0.00367 -3.13209 3.13191 -0.00385 0.54038 2.65095 -1.54783 -2.58735 -0.47678 1.60763 0.00994 3.13771 -3.12676 0.00101 -1.08068 1.00094 3.10364 2.05595 -2.14563 -0.04292 3.09487 1.06758 -1.03969 -1.12884 3.12706 1.01979 0.90170 -1.12559 3.05033 -0.01434 3.14114 3.12138 -0.00633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.008066 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.077633e-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 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 43 7 8 6 12 27 5 6 19 20 7 21 22 23 24 25 26 9 10 11 15 13 16 14 17 18 28 29 14 30 31 32 33 34 35 36 37 38 39 40 41 42 1.8968 1.3862 1.4823 1.4284 1.4804 1.479 1.0305 1.5455 1.5412 1.1072 1.1113 1.5303 1.1073 1.1073 1.1083 1.1198 1.1111 1.1101 1.4213 1.4223 1.4273 1.5177 1.4144 1.5178 1.4153 1.5187 1.5379 1.108 1.1169 1.4116 1.0968 1.0965 1.1078 1.101 1.1065 1.1033 1.1039 1.1081 1.1075 1.1071 1.1033 1.1044 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 18 7 6 6 12 5 5 5 6 6 19 4 4 4 7 7 21 3 3 3 4 4 23 2 2 2 5 5 25 2 2 9 8 8 11 8 8 13 9 9 14 3 3 3 18 18 28 10 10 14 11 11 13 9 9 9 32 32 33 10 10 10 35 35 36 11 11 11 38 38 39 1 1 1 12 12 41 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 43 8 12 27 27 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 9 10 10 11 15 15 13 16 16 14 17 17 18 28 29 28 29 29 14 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 12 41 42 41 42 42 96.1387 114.2237 115.3011 111.1274 111.3872 112.4464 110.4568 109.485 108.4145 109.2176 106.6428 112.0393 110.3471 110.0816 108.8575 108.574 106.7808 110.8759 107.8613 112.8741 109.2998 109.1894 106.595 107.4698 109.2794 109.7226 111.2523 110.9569 108.1456 118.648 118.6568 122.6278 118.6713 120.4601 120.8653 117.3966 121.2376 121.3611 119.0835 120.5889 120.327 109.7644 107.7674 114.0014 109.3066 109.2173 106.6544 121.0366 119.1304 119.8321 121.1755 119.1771 119.6426 111.5406 110.5711 111.1029 108.7383 106.6562 108.0793 110.7738 110.8572 111.6971 108.8226 107.3839 107.1521 111.631 111.7454 111.0617 106.5911 107.7352 107.8476 112.7645 103.7996 109.4702 111.2603 110.8192 108.4358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 8 8 8 7 7 12 12 12 27 27 27 6 6 6 27 27 27 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 10 10 2 2 9 9 8 8 15 15 8 8 8 11 11 11 8 8 16 16 8 8 8 13 13 13 9 9 17 17 9 9 9 14 14 14 3 3 3 28 28 28 29 29 29 10 10 30 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 18 18 18 7 7 7 8 8 6 6 6 6 6 6 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 12 41 42 5 25 26 9 10 4 23 24 4 23 24 18 28 29 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179.1738 58.4441 51.6721 -64.4853 174.785 -0.8225 179.9766 178.8362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:17,16,15,4,5,14,13,6,12,7,18,11,10,9,8,3,2,1/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:43SONCCCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s8;s8;s9;s3;s10;s11s13;s9;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.076764 0.000000 4.076853 6.148728 0.000000 6.518737 3.732231 2.469226 0.000000 7.738479 2.340027 3.831687 1.530410 0.000000 5.215427 4.863780 1.496284 1.537600 2.525756 0.000000 9.025628 1.463178 4.988760 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2.086423 5.122567 7.554696 8.202992 8.267535 9.453092 2.088300 9.494851 10.019508 7.846484 7.999472 10.369031 2.715728 2.955557 2.469132 4.367820 4.669085 2.976071 2.548399 5.079875 5.308433 0.000000 3.089946 7.504076 2.101228 4.094287 5.120918 2.667541 6.501159 8.821625 9.729321 9.373462 11.064602 1.107985 10.741911 11.502655 9.479547 8.732610 12.155417 2.172485 4.260916 4.636371 5.331253 5.027694 2.419823 3.038288 6.906065 6.646982 2.977765 0.000000 2.975008 7.779811 2.186064 4.302290 5.378711 2.893368 6.741015 9.094742 9.779074 9.868311 11.140707 1.116944 11.203456 11.772182 9.273435 9.482499 12.056591 2.178000 4.777504 4.463756 5.311657 5.595795 3.237586 2.764106 6.893286 7.091692 2.514851 1.784533 0.000000 14.081663 4.616938 10.034188 7.653445 6.647164 9.012682 5.315200 3.421464 3.936793 2.171143 3.451187 11.364414 1.096795 2.176211 5.454077 2.758994 4.720989 12.329600 7.392990 7.912335 7.198030 6.597040 8.998601 9.416890 5.646124 4.875241 10.176196 11.312623 11.901235 0.000000 15.249673 5.321410 11.074381 8.612617 7.561134 10.036671 6.111861 3.893690 3.442317 3.447663 2.172249 12.456144 2.173952 1.096533 4.730831 4.729876 2.739605 13.464577 8.577420 8.598393 7.842818 7.793335 10.241340 10.244974 6.040156 6.003277 11.029745 12.567141 12.836210 2.499540 0.000000 12.064991 3.602313 8.033008 5.824374 4.926076 7.026912 3.927973 3.264103 2.182873 4.520419 2.924120 9.302317 4.888475 4.246978 1.107754 5.776663 3.013004 10.410222 6.365710 5.401281 4.623357 5.699608 7.620996 6.816576 3.203962 4.653903 7.745308 9.678253 9.331225 5.968203 5.023869 0.000000 11.106873 2.369195 7.111825 4.865770 3.677568 5.902299 2.995260 2.634365 2.165600 4.054348 3.468074 8.279957 4.843575 4.613884 1.101031 5.036833 4.063725 9.540817 5.530208 4.721173 3.209859 4.292780 6.340604 5.610558 2.683955 3.951584 7.019787 8.504481 8.287276 5.919793 5.586495 1.795276 0.000000 12.871246 3.684204 8.890195 6.631724 5.422121 7.688245 4.574280 3.314174 2.176428 4.543309 2.844356 10.055700 4.863740 4.183059 1.106494 5.818367 2.867818 11.312061 7.237797 6.443388 4.969724 5.943632 8.103946 7.365081 4.223707 5.376401 8.760730 10.280930 10.026542 5.936468 4.935131 1.775978 1.786825 0.000000 10.966300 2.533834 7.134490 4.930726 3.795715 5.955150 3.145608 2.718865 4.113777 2.169977 4.885136 8.266682 3.412120 4.588706 5.113897 1.103327 6.378468 9.382227 4.750979 5.607288 4.450732 3.284077 5.665172 6.371217 4.107380 2.816282 7.550697 8.009402 8.797822 3.738320 5.536445 5.880234 4.823722 5.783536 0.000000 12.455429 3.902328 8.638708 6.442761 5.437749 7.574025 4.515868 3.430128 4.629077 2.171462 4.892852 9.822503 2.705276 4.094768 5.951721 1.103901 6.381110 10.822855 6.093004 7.020799 6.134213 5.023304 7.301419 8.071903 5.287500 3.956165 9.005414 9.576601 10.430644 2.494837 4.791336 6.657482 5.961700 6.553919 1.794952 0.000000 11.060471 3.292840 7.181915 5.021187 4.293105 6.265272 3.319497 3.097166 4.396493 2.185218 4.918717 8.450274 3.114002 4.383379 5.566731 1.108148 6.414574 9.345847 4.535796 5.531714 5.171253 4.064661 6.122242 6.886128 4.048873 2.475828 7.472034 8.320090 9.116604 3.222711 5.217697 6.070581 5.460620 6.407774 1.782108 1.779918 0.000000 14.996065 5.243135 10.896773 8.520032 7.350473 9.755614 6.177754 4.231431 2.901446 4.909966 2.184701 12.166474 4.493340 3.271518 2.971762 6.398049 1.107505 13.337435 8.917815 8.307846 7.129248 7.808389 10.142819 9.582812 5.811740 6.666616 10.732706 12.394566 12.242729 5.382414 3.490368 3.176900 4.007534 2.452822 6.722055 6.856296 7.025035 0.000000 14.389784 5.228151 10.280697 7.972133 7.053543 9.313844 5.765471 4.213432 2.872799 4.919189 2.185785 11.627011 4.523685 3.302100 2.920096 6.414690 1.107057 12.658023 8.295189 7.581534 6.945175 7.694159 9.839375 9.232459 5.151982 6.154988 9.984447 11.981107 11.750720 5.428189 3.539464 2.544709 4.002610 2.947448 6.868021 7.008948 6.778135 1.775479 0.000000 15.660419 5.895920 11.492125 9.078687 8.037049 10.456786 6.663777 4.624412 3.474937 4.889414 2.174390 12.854408 4.047264 2.637251 4.070345 6.381063 1.103324 13.906871 9.282922 8.840843 8.036881 8.495654 10.846043 10.453759 6.274891 6.885323 11.295840 13.104351 13.056344 4.721189 2.365432 4.068432 5.146999 3.940813 6.974795 6.706353 6.872430 1.785592 1.786507 0.000000 2.411798 8.935641 2.749843 5.120760 6.572062 4.188397 7.629085 10.071848 10.761925 10.695633 11.997596 2.194696 11.926337 12.515779 10.400137 10.274300 12.911514 1.104380 5.170961 5.021219 6.802880 6.927679 4.673545 4.561454 7.625757 7.701189 2.564976 3.101084 2.560152 12.533792 13.511732 10.265448 9.559847 11.297009 9.801941 11.213045 9.658757 13.287502 12.491905 13.824093 0.000000 2.490443 8.742217 2.728877 5.000444 6.404476 4.065812 7.472776 9.878974 10.771025 10.297167 11.986009 2.186609 11.554586 12.324667 10.633125 9.639530 13.063273 1.101039 4.764112 5.237252 6.849838 6.509708 4.164848 4.747318 7.698190 7.356601 3.080714 2.509185 3.099889 12.038349 13.320878 10.636501 9.791647 11.567008 9.144796 10.474408 8.971253 13.480438 12.771341 13.932014 1.789139 0.000000 1.386195 10.239752 4.395681 6.715143 7.854812 5.362657 9.184147 11.531611 12.449656 12.013223 13.765375 3.051650 13.363006 14.166133 12.190726 11.275630 14.849771 2.466105 6.721837 7.117596 8.072835 7.746399 5.147269 5.674597 9.538045 9.231721 4.959312 2.758263 3.352645 13.868732 15.214296 12.324809 11.222532 12.999127 10.581852 12.056058 10.770125 15.116851 14.627627 15.786994 3.363603 2.694095 0.000000 1.1044849 0.0785036 0.0750576 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= 220 221 221 221 221 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 64713 LenC2= 10381 LenP2D= 32069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.49D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 218 218 218 218 218 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1113.16980535441 -1113.29289675604 -0.123091401634 -1113.52888544345 -0.235988687412 -1113.53135380206 -0.002468358604 -1113.54417836592 -0.012824563863 -1113.54496393293 -0.000785567009 -1113.54498952577 -0.000025592840 -1113.54499407156 -0.000004545786 -1113.54513869311 -0.000144621551 -1113.54513900007 -0.000000306966 -1113.54513902260 -0.000000022528 -1113.54513929135 -0.000000268747 -1113.54513930002 -0.000000008670 -1113.54513930035 -0.000000000326 -1113.54513930037 -0.000000000025 -1113.54513930037 -0.000000000003 -1113.54513930 16 1.109421152555e+03 -5.279555044626e+03 1.721807412231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.67208415e-01 -1.78091639e-01 -3.73249140e-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 39 40 41 42 43 16 8 7 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 1 1 1 1 1 1 1 1 1 -0.033131923 -0.019605567 0.003039182 -0.000729275 0.001190477 0.007998025 -0.002251011 0.003714038 0.020022498 -0.003716595 0.004466772 0.003270278 -0.000905729 -0.001377887 -0.005068024 -0.003708392 0.006093910 -0.013789911 -0.003732929 0.001400114 0.015665258 0.008344664 0.001977095 0.003200493 0.000833794 0.003647666 -0.000789213 0.000538184 -0.000302797 -0.000108556 0.004284899 -0.000503223 -0.002693038 0.014297681 0.004238253 -0.009494134 0.002681158 0.004529240 -0.001878341 0.005837050 0.001276888 -0.002671039 -0.008057572 -0.006832192 0.006609638 -0.010094316 0.008480523 0.005504164 0.004639084 -0.007958602 -0.000274332 0.015041125 0.005044668 -0.010115189 -0.001673846 -0.000212276 0.002412857 -0.000553161 -0.003004006 0.000469966 0.001324347 -0.001167981 -0.002855402 0.000793624 0.000363383 -0.003280786 0.000304973 -0.002545578 -0.002457127 0.000036921 -0.003646195 0.001810024 -0.003165671 -0.003332888 -0.004773773 -0.003275180 0.001870923 -0.004860123 0.000851913 -0.004501424 -0.003874750 -0.000062936 -0.002466891 -0.003581311 -0.001805746 -0.001542668 0.000262381 0.001778870 0.005363575 -0.000935163 0.005062380 -0.000966975 -0.001363128 0.000305272 -0.005495901 -0.004323265 0.000306400 0.001320716 -0.000586282 0.003402305 -0.003722572 0.001690125 -0.000436785 -0.000766920 0.000014245 0.003350332 0.003397100 0.000451351 -0.001708782 0.003344955 -0.005153875 0.000533057 -0.004142916 0.003933096 -0.001987061 -0.004939600 -0.001748508 0.003090439 0.002740645 -0.001497148 -0.001202317 0.000242516 0.003719241 0.000973847 -0.001592198 0.003830049 0.003586910 0.015923802 0.004269548 0.033131923 0.006024049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.55634339850 -1113.55636160451 -0.000018206012 -1113.55636137522 0.000000229292 -1113.55636170197 -0.000000326750 -1113.55636171027 -0.000000008297 -1113.55636171277 -0.000000002504 -1113.55636171282 -0.000000000046 -1113.55636171282 -0.000000000005 -1113.55636171 8 1.108682245574e+03 -5.242052199334e+03 1.703463923994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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0.17293 0.47136 0.37162 1.15936 0.83101 0.83314 0.76044 0.89348 1.14049 1.00862 0.08068 0.32818 0.25049 1.17429 0.81423 0.72349 0.62053 0.85430 0.92299 0.88157 0.06097 0.17280 0.14634 1.17427 0.81423 0.72502 0.61359 0.85183 0.93243 0.88441 0.04992 0.21565 0.13113 1.17435 0.81426 0.73174 0.62112 0.82205 0.93853 0.86067 0.03771 0.25792 0.11838 1.17445 0.81410 0.74359 0.63484 0.78283 0.95856 0.82922 0.03785 0.18188 0.11479 1.17443 0.81378 0.76202 0.38817 0.77186 0.94646 0.81321 0.05584 0.07456 0.18578 1.17438 0.81386 0.75120 0.43195 0.89469 0.89199 0.79797 -0.08292 -0.02477 0.17773 1.17439 0.81395 0.75414 0.40000 0.89638 0.89213 0.79632 -0.08654 -0.13442 0.16302 1.17440 0.81394 0.75395 0.40872 0.88443 0.90135 0.79253 -0.15923 -0.09553 0.14018 1.17436 0.81428 0.73362 0.59618 0.79628 0.94463 0.88110 0.00602 0.22288 0.11630 1.17439 0.81405 0.75084 0.54344 0.89451 0.92766 0.79252 0.06950 0.19069 0.23149 1.17439 0.81405 0.75101 0.54528 0.91071 0.90878 0.79580 0.21467 0.10056 0.24642 1.17418 0.81431 0.72045 0.73569 0.93605 0.88396 0.91488 0.24390 0.18238 0.21490 1.17418 0.81432 0.72178 0.73124 0.91992 0.88386 0.92893 0.22728 0.18347 0.23365 1.17420 0.81429 0.72253 0.73382 0.90917 0.89902 0.92133 0.21447 0.19155 0.23627 1.17437 0.81418 0.71708 0.79754 0.77881 0.95513 0.89189 0.10269 0.29901 0.17735 0.51175 0.27226 0.51306 0.30773 0.51171 0.28165 0.51119 0.27958 0.51588 0.27112 0.51301 0.30262 0.51556 0.28678 0.51630 0.28509 0.50653 0.25189 0.51500 0.27660 0.51060 0.28119 0.51648 0.25370 0.51723 0.25481 0.50826 0.27286 0.50819 0.22926 0.50849 0.26646 0.50694 0.24101 0.51063 0.26462 0.50860 0.26976 0.50804 0.26520 0.50861 0.26883 0.51209 0.25965 0.51021 0.23704 0.50887 0.21498 0.49470 0.41168 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 39 40 41 42 43 S O N 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 H H H H H H H H H -0.033283 -0.297021 -0.285901 -0.371507 -0.392482 -0.376716 -0.272114 0.013879 0.173919 0.330641 0.385248 -0.285654 -0.389075 -0.461639 -0.820681 -0.818630 -0.816644 -0.708049 0.215986 0.179203 0.206646 0.209224 0.213005 0.184368 0.197665 0.198607 0.241580 0.208406 0.208212 0.229819 0.227962 0.218882 0.262553 0.225056 0.252046 0.224752 0.221645 0.226760 0.222560 0.228258 0.252746 0.276144 0.093625 0.00000 5.08008784e-01 -1.92100415e-01 -3.18369152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2912 -0.4883 -0.8092 1.6002 -142.6448 -110.1270 -122.2011 -6.0831 -7.1606 1.8939 -17.6538 14.8640 2.7899 -6.0831 -7.1606 1.8939 627.1967 10.6621 8.2627 86.9099 42.8221 25.1586 69.1338 -2.1667 0.2786 -27.5413 -20848.4121 -1206.5281 -393.5737 -481.6521 -531.3778 157.9527 35.8423 11.1679 37.9474 -2906.1012 -2978.9997 -258.6920 141.0439 -3.4912 45.9656 0 -1113.5563617 6.851E-9 8.821E-6 -13.125204,11.0510118,2.0741922,-4.5226516,-5.3237126,1.4081047 C01 [X(C15H25N1O1S1)] 0.5080088 -0.1921004 -0.3183692 @ -0.000019665 0.000011038 0.000020021 -0.000013179 0.000023032 -0.000004414 0.000009052 -0.000002768 0.000008095 0.000001352 0.000001615 0.000010445 -0.000010294 -0.000004310 -0.000009636 -0.000001481 -0.000005871 -0.000007931 0.000016074 -0.000012860 0.000004663 0.000023069 -0.000015035 -0.000008509 -0.000004979 -0.000015640 -0.000008122 -0.000015441 0.000010272 0.000027601 -0.000003014 -0.000006277 0.000001919 -0.000020529 0.000000856 -0.000006559 0.000010942 0.000004338 -0.000003902 -0.000001887 0.000003217 -0.000006096 0.000019068 0.000014859 -0.000014683 0.000022234 -0.000009109 -0.000007676 -0.000008773 0.000008413 -0.000002520 0.000035544 -0.000004913 0.000004889 -0.000001033 0.000000193 0.000001274 -0.000000891 0.000001034 -0.000002796 -0.000000601 0.000001858 0.000003954 0.000005639 -0.000000014 0.000002050 -0.000000509 0.000000021 0.000002578 0.000001848 0.000002674 -0.000000823 -0.000001268 0.000002971 0.000002846 0.000006228 0.000010628 0.000004956 -0.000001562 0.000004798 0.000008016 0.000002449 -0.000001088 0.000003988 -0.000001474 0.000003210 -0.000000841 0.000000126 -0.000002082 -0.000000920 -0.000001299 0.000000363 -0.000002137 -0.000007443 0.000000281 0.000000663 -0.000003065 -0.000005123 0.000005126 -0.000003291 -0.000000699 -0.000001488 -0.000006661 -0.000000203 -0.000003062 -0.000002528 0.000001235 -0.000003004 -0.000022138 -0.000009682 -0.000007638 0.000004053 -0.000000971 -0.000003243 0.000001705 -0.000000674 -0.000002330 0.000000317 -0.000003847 -0.000003635 -0.000000199 0.000004901 -0.000000637 -0.000006732 -0.000002041 0.000000765 0.000000234 -0.000008599 -0.000001250 242.2315999999999 AuxInfo=1/0/N:17,16,15,4,5,14,13,6,12,7,18,11,10,9,8,3,2,1/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:43SONCCCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s8;s8;s9;s3;s10;s11s13;s9;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000217543 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H25NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.2315999999999 0 1 AuxInfo=1/0/N:17,16,15,4,5,14,13,6,12,7,18,11,10,9,8,3,2,1/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:43SONCCCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s8;s8;s9;s3;s10;s11s13;s9;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16440.inp" -scrdir="/scratch/" chk=000217543-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 000217543 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 32 16 14 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 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000182 0.000033 0.079242 0.026310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.219008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.3496785879 238 544 238 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:17,16,15,4,5,14,13,6,12,7,18,11,10,9,8,3,2,1/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:43SONCCCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s8;s8;s9;s3;s10;s11s13;s9;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.350041 0.000000 4.188567 6.268970 0.000000 6.658701 3.824916 2.488496 0.000000 7.923856 2.429180 3.869596 1.545457 0.000000 5.364007 4.994343 1.480355 1.541162 2.565630 0.000000 9.200551 1.482306 5.039002 2.550507 1.530281 3.926295 0.000000 11.613258 1.428364 7.472990 4.987025 3.744078 6.289527 2.444359 0.000000 12.414798 2.450924 8.260194 5.805051 4.619029 7.108076 3.341559 1.421325 0.000000 12.194831 2.451854 8.105861 5.667888 4.537276 6.987699 3.248160 1.422276 2.494585 0.000000 13.723025 3.750435 9.545405 7.083800 5.964179 8.447409 4.591861 2.450264 1.427254 2.873540 0.000000 2.867166 7.492245 1.478992 3.846245 5.063614 2.500057 6.369128 8.768887 9.565994 9.409479 10.890146 0.000000 13.513432 3.728321 9.399412 6.957228 5.883565 8.331715 4.505967 2.423788 2.840103 1.414406 2.462537 10.740163 0.000000 14.211795 4.224958 10.037974 7.564533 6.476897 8.968704 5.044698 2.797169 2.450296 2.460066 1.415312 11.403795 1.411588 0.000000 12.050116 2.876191 7.994161 5.684652 4.547571 6.842656 3.578593 2.551562 1.517658 3.876349 2.561803 9.226014 4.357453 3.850085 0.000000 11.597639 2.894914 7.680615 5.411042 4.394824 6.602072 3.414652 2.562301 3.882999 1.517759 4.391180 8.907632 2.557066 3.856765 5.110476 0.000000 14.712258 5.009866 10.563022 8.164148 7.097071 9.500000 5.786038 3.851068 2.559175 4.392076 1.518663 11.898145 3.850669 2.545592 2.978692 5.909675 0.000000 1.896787 8.720230 2.468002 4.939263 6.315872 3.823959 7.483812 9.918300 10.718584 10.478036 11.986290 1.537948 11.761094 12.444848 10.428456 9.931348 12.988610 0.000000 6.740293 4.144818 2.701055 1.107233 2.193291 2.163152 2.801870 5.150945 6.107854 5.572787 7.276484 4.087097 6.823985 7.567182 6.232767 5.120443 8.451395 4.947159 0.000000 6.845587 4.142950 2.724988 1.111299 2.183846 2.176616 2.783578 5.158668 5.747069 5.967284 6.984455 4.132014 7.149751 7.584745 5.468794 5.947110 7.918265 5.081529 1.779262 0.000000 8.078758 2.650004 4.181950 2.191949 1.107312 2.811012 2.159462 4.005547 4.629344 5.034426 6.043500 5.227742 6.337110 6.755088 4.224751 5.103781 7.023606 6.588397 3.111075 2.547561 0.000000 8.008499 2.625143 4.178801 2.188534 1.107289 2.813315 2.155764 3.968180 5.044810 4.532737 6.352887 5.209434 5.940420 6.708692 5.154025 4.086068 7.595038 6.501101 2.548431 3.103407 1.777699 0.000000 5.434737 5.123751 2.103838 2.175430 2.814407 1.108273 4.229951 6.455513 7.424769 7.010261 8.758214 2.724709 8.397630 9.166428 7.295499 6.420307 9.911330 4.063192 2.498645 3.091243 3.166062 2.608028 0.000000 5.596325 5.087442 2.175785 2.182558 2.772280 1.119776 4.201492 6.436056 7.105819 7.307941 8.497134 2.817496 8.648541 9.164672 6.624099 7.078265 9.441356 4.270016 3.089552 2.551136 2.554735 3.106200 1.786350 0.000000 9.394638 2.125877 5.218235 2.835872 2.192925 4.263492 1.111097 2.719794 3.169932 3.706001 4.373522 6.600048 4.754627 5.021462 3.151531 4.193367 5.368842 7.639872 3.190717 2.611756 2.519380 3.093199 4.807865 4.439049 0.000000 9.301934 2.130732 5.183240 2.804124 2.188404 4.241663 1.110055 2.701053 3.788249 3.015317 4.826433 6.556390 4.235978 4.988247 4.355680 2.880802 6.132082 7.529142 2.598602 3.129158 3.093071 2.528858 4.438071 4.765539 1.798608 0.000000 4.474766 6.434580 1.030520 2.673362 4.127840 2.086423 5.122568 7.554696 8.202993 8.267536 9.453092 2.088300 9.494850 10.019508 7.846484 7.999472 10.369031 2.715727 2.955557 2.469132 4.367820 4.669085 2.976071 2.548400 5.079875 5.308434 0.000000 3.089945 7.504076 2.101227 4.094287 5.120917 2.667541 6.501159 8.821624 9.729321 9.373462 11.064601 1.107984 10.741911 11.502655 9.479546 8.732610 12.155416 2.172484 4.260916 4.636370 5.331253 5.027694 2.419823 3.038287 6.906065 6.646982 2.977765 0.000000 2.975008 7.779811 2.186064 4.302289 5.378710 2.893368 6.741015 9.094741 9.779074 9.868311 11.140707 1.116944 11.203455 11.772182 9.273434 9.482499 12.056591 2.178000 4.777505 4.463756 5.311657 5.595795 3.237586 2.764105 6.893286 7.091692 2.514851 1.784533 0.000000 14.081662 4.616939 10.034187 7.653445 6.647165 9.012682 5.315200 3.421465 3.936794 2.171143 3.451187 11.364414 1.096795 2.176212 5.454078 2.758994 4.720990 12.329600 7.392991 7.912335 7.198030 6.597040 8.998601 9.416890 5.646124 4.875241 10.176197 11.312623 11.901235 0.000000 15.249673 5.321410 11.074381 8.612618 7.561135 10.036671 6.111861 3.893691 3.442318 3.447663 2.172249 12.456144 2.173952 1.096534 4.730832 4.729876 2.739605 13.464577 8.577420 8.598394 7.842819 7.793335 10.241340 10.244974 6.040156 6.003278 11.029746 12.567142 12.836210 2.499541 0.000000 12.064991 3.602313 8.033007 5.824374 4.926076 7.026912 3.927973 3.264103 2.182873 4.520419 2.924120 9.302317 4.888475 4.246977 1.107753 5.776663 3.013003 10.410222 6.365710 5.401281 4.623358 5.699608 7.620996 6.816577 3.203962 4.653902 7.745308 9.678253 9.331225 5.968203 5.023868 0.000000 11.106873 2.369195 7.111825 4.865770 3.677569 5.902299 2.995261 2.634365 2.165600 4.054348 3.468074 8.279957 4.843575 4.613884 1.101031 5.036833 4.063725 9.540817 5.530209 4.721174 3.209859 4.292779 6.340604 5.610559 2.683956 3.951584 7.019788 8.504480 8.287276 5.919794 5.586495 1.795276 0.000000 12.871246 3.684204 8.890194 6.631723 5.422121 7.688245 4.574280 3.314174 2.176428 4.543309 2.844356 10.055699 4.863740 4.183059 1.106493 5.818368 2.867818 11.312060 7.237797 6.443388 4.969723 5.943632 8.103946 7.365081 4.223707 5.376400 8.760729 10.280929 10.026541 5.936469 4.935132 1.775978 1.786825 0.000000 10.966299 2.533834 7.134490 4.930726 3.795715 5.955149 3.145608 2.718865 4.113777 2.169978 4.885136 8.266682 3.412119 4.588707 5.113898 1.103327 6.378468 9.382226 4.750979 5.607288 4.450732 3.284077 5.665172 6.371217 4.107381 2.816282 7.550697 8.009402 8.797822 3.738321 5.536446 5.880234 4.823722 5.783537 0.000000 12.455429 3.902329 8.638709 6.442761 5.437750 7.574025 4.515868 3.430128 4.629077 2.171462 4.892852 9.822503 2.705275 4.094768 5.951721 1.103901 6.381110 10.822855 6.093005 7.020800 6.134213 5.023305 7.301420 8.071903 5.287500 3.956165 9.005414 9.576602 10.430644 2.494837 4.791336 6.657482 5.961700 6.553920 1.794952 0.000000 11.060470 3.292840 7.181915 5.021187 4.293105 6.265272 3.319496 3.097166 4.396493 2.185219 4.918717 8.450274 3.114001 4.383379 5.566731 1.108148 6.414574 9.345846 4.535796 5.531714 5.171253 4.064661 6.122242 6.886128 4.048872 2.475828 7.472034 8.320090 9.116603 3.222711 5.217698 6.070580 5.460620 6.407774 1.782108 1.779919 0.000000 14.996064 5.243135 10.896772 8.520031 7.350473 9.755614 6.177753 4.231431 2.901445 4.909965 2.184700 12.166474 4.493340 3.271517 2.971762 6.398049 1.107506 13.337435 8.917815 8.307846 7.129248 7.808388 10.142819 9.582812 5.811740 6.666615 10.732706 12.394565 12.242729 5.382415 3.490368 3.176900 4.007533 2.452822 6.722055 6.856295 7.025034 0.000000 14.389784 5.228151 10.280696 7.972132 7.053543 9.313843 5.765470 4.213432 2.872799 4.919189 2.185785 11.627010 4.523685 3.302100 2.920096 6.414690 1.107056 12.658022 8.295189 7.581534 6.945175 7.694159 9.839375 9.232459 5.151982 6.154987 9.984447 11.981106 11.750720 5.428189 3.539464 2.544708 4.002610 2.947448 6.868021 7.008948 6.778135 1.775479 0.000000 15.660419 5.895920 11.492124 9.078687 8.037049 10.456786 6.663777 4.624413 3.474937 4.889414 2.174390 12.854408 4.047264 2.637250 4.070345 6.381064 1.103324 13.906871 9.282922 8.840843 8.036881 8.495654 10.846043 10.453759 6.274891 6.885323 11.295841 13.104350 13.056343 4.721189 2.365432 4.068432 5.146999 3.940813 6.974796 6.706353 6.872430 1.785592 1.786507 0.000000 2.411798 8.935641 2.749844 5.120760 6.572062 4.188397 7.629085 10.071848 10.761925 10.695633 11.997596 2.194697 11.926336 12.515780 10.400137 10.274300 12.911514 1.104380 5.170961 5.021219 6.802880 6.927679 4.673544 4.561454 7.625757 7.701189 2.564976 3.101084 2.560153 12.533792 13.511733 10.265448 9.559847 11.297008 9.801940 11.213046 9.658757 13.287501 12.491905 13.824093 0.000000 2.490443 8.742217 2.728877 5.000444 6.404475 4.065812 7.472776 9.878973 10.771025 10.297167 11.986009 2.186610 11.554586 12.324667 10.633124 9.639530 13.063273 1.101038 4.764112 5.237252 6.849838 6.509708 4.164848 4.747317 7.698190 7.356601 3.080713 2.509184 3.099889 12.038349 13.320878 10.636501 9.791646 11.567007 9.144796 10.474409 8.971253 13.480437 12.771340 13.932014 1.789139 0.000000 1.386195 10.239752 4.395681 6.715143 7.854811 5.362656 9.184147 11.531610 12.449655 12.013223 13.765375 3.051650 13.363006 14.166133 12.190726 11.275629 14.849770 2.466105 6.721837 7.117596 8.072835 7.746399 5.147268 5.674596 9.538045 9.231721 4.959312 2.758262 3.352644 13.868732 15.214296 12.324809 11.222532 12.999126 10.581851 12.056058 10.770125 15.116850 14.627627 15.786994 3.363603 2.694095 0.000000 C15H25NOS 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 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:17,16,15,4,5,14,13,6,12,7,18,11,10,9,8,3,2,1/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:43SONCCCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2;s8;s8;s9;s3;s10;s11s13;s9;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1044848 0.0785036 0.0750576 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= 13203 NPrTT= 64713 LenC2= 10381 LenP2D= 32069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.49D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 218 218 218 218 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1113.19583576287 -1113.30799332551 -0.112157562635 -1113.53635066252 -0.228357337017 -1113.54185021486 -0.005499552333 -1113.55505513008 -0.013204915225 -1113.55612169624 -0.001066566162 -1113.55615194061 -0.000030244369 -1113.55615693621 -0.000004995599 -1113.55630858857 -0.000151652359 -1113.55630849609 0.000000092478 -1113.55630882615 -0.000000330054 -1113.55630893817 -0.000000112019 -1113.55630894925 -0.000000011084 -1113.55630894957 -0.000000000318 -1113.55630894957 -0.000000000001 -1113.55630894956 0.000000000008 -1113.55630895 16 1.108682599425e+03 -5.242052915659e+03 1.703464328696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297942. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.94D+02 8.50D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 8.17D+01 2.27D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.91D-01 4.57D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.10D-05 6.55D-04. 60 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.49D-09 4.44D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.79D-13 2.83D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.45D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 581 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.122 -6.709 187.712 -19.509 1.269 131.951 364.859 -6.163 340.003 -46.815 2.185 230.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2855.900S Wed Dec 6 09:20:35 2017 -88.07646 -18.76552 -13.98509 -9.94510 -9.94361 -9.92817 -9.92735 -9.92331 -9.90662 -9.90651 -9.90623 -9.89991 -9.89754 -9.89475 -9.89344 -9.88862 -9.88581 -9.88458 -7.67830 -5.70165 -5.69697 -5.68668 -0.94007 -0.82723 -0.77340 -0.72999 -0.71422 -0.71066 -0.68092 -0.65382 -0.64587 -0.62015 -0.60413 -0.58250 -0.55896 -0.54885 -0.52682 -0.51968 -0.50459 -0.44944 -0.44344 -0.43787 -0.42291 -0.41606 -0.41304 -0.40510 -0.39008 -0.38527 -0.37160 -0.36760 -0.35979 -0.35525 -0.35147 -0.35005 -0.34732 -0.34655 -0.33876 -0.32522 -0.32079 -0.31982 -0.31598 -0.31432 -0.30290 -0.29380 -0.29091 -0.28835 -0.28212 -0.27131 -0.21345 -0.20284 -0.20025 -0.19843 -0.17407 -0.02651 -0.02311 0.00419 0.01919 0.05390 0.06704 0.07244 0.08867 0.09168 0.09688 0.10154 0.10998 0.11534 0.11805 0.12778 0.13173 0.13556 0.13851 0.14226 0.14630 0.14955 0.15168 0.15582 0.15896 0.16318 0.17003 0.17193 0.17593 0.18311 0.18586 0.19137 0.19521 0.20073 0.20357 0.21013 0.21545 0.21680 0.22174 0.22958 0.23374 0.24268 0.24698 0.25373 0.26877 0.26946 0.27902 0.27982 0.28136 0.28616 0.29265 0.30103 0.30410 0.31368 0.31885 0.32592 0.33560 0.34657 0.35681 0.36682 0.37124 0.37264 0.38013 0.38054 0.39009 0.39816 0.40828 0.41640 0.42106 0.42646 0.43326 0.43590 0.44367 0.44859 0.45646 0.46344 0.47001 0.48514 0.49256 0.49463 0.49968 0.51515 0.52716 0.54078 0.55507 0.57000 0.57699 0.58180 0.59135 0.62786 0.63947 0.66860 0.68442 0.71973 0.73072 0.75120 0.77352 0.77801 0.80430 0.81369 0.84199 0.86309 0.88382 0.89659 0.89809 0.91533 0.91825 0.95981 0.96395 0.96757 0.97725 0.98605 0.99094 0.99810 1.00168 1.01775 1.02298 1.02970 1.06481 1.08712 1.09080 1.10089 1.10741 1.11657 1.12774 1.14135 1.14779 1.15626 1.16341 1.17533 1.18434 1.19429 1.19722 1.20625 1.21298 1.22455 1.23421 1.28820 1.31686 1.37352 1.43609 1.46210 1.56184 1.78001 5.11854 5.15188 5.15409 7.33367 22.31726 22.48422 22.52828 22.57309 22.57995 22.58881 22.61103 22.62684 22.64047 22.64556 22.65712 22.66867 22.69646 22.71796 22.82183 31.50770 41.58011 191.55862 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 39 40 41 42 43 S O N 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 H H H H H H H H H -0.033289 -0.297046 -0.285964 -0.371524 -0.392539 -0.376638 -0.272026 0.013827 0.174004 0.330924 0.385224 -0.285571 -0.389151 -0.461710 -0.820696 -0.818619 -0.816609 -0.708046 0.215985 0.179206 0.206651 0.209230 0.212988 0.184354 0.197651 0.198573 0.241582 0.208391 0.208204 0.229800 0.227962 0.218870 0.262552 0.225028 0.252028 0.224723 0.221612 0.226741 0.222557 0.228263 0.252736 0.276143 0.093621 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 S O N C C C C C C C C C C C C C C C 0.060332 -0.297046 -0.044383 0.023668 0.023342 0.020704 0.124198 0.013827 0.174004 0.330924 0.385224 0.131024 -0.159351 -0.233748 -0.114246 -0.120256 -0.139048 -0.179167 0.00000 5.11024098e-01 -1.57123573e-01 -3.32174963e-01 2.60122072e+02 -6.70893162e+00 1.87711976e+02 -1.95086325e+01 1.26930606e+00 1.31951074e+02 -8.9999 -0.0021 -0.0006 0.0007 3.1317 5.1606 11.1356 24.1486 30.9229 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0679 23.9873 30.7123 34.5419 59.8339 68.6659 79.8011 92.6955 103.7745 114.4124 121.8572 134.0127 137.2909 143.5210 164.1882 167.8636 189.1854 209.6006 266.7411 275.3166 297.7704 311.1282 317.1836 340.6948 354.4341 442.1905 455.2935 462.7795 511.9944 525.2996 541.1681 599.7223 661.4305 677.8540 685.9510 725.8970 744.0295 750.5766 758.5899 803.1248 816.0188 845.1046 854.9253 924.9040 928.8842 944.1163 951.7168 995.1805 997.4320 1026.6891 1027.6004 1029.1644 1044.3064 1048.7843 1052.8759 1064.6658 1071.1104 1075.1471 1109.5964 1128.7359 1141.9619 1152.8495 1166.5768 1193.0439 1205.5727 1240.2676 1246.0720 1257.0162 1265.9766 1271.2658 1275.1430 1279.0323 1284.8550 1319.1111 1346.8002 1361.5740 1372.2537 1387.3045 1388.1831 1390.9199 1400.7505 1411.1953 1447.7640 1455.5355 1460.2451 1462.6787 1466.0631 1468.9443 1470.7743 1474.7615 1481.8599 1483.1241 1484.3094 1486.4283 1494.1907 1497.1121 1583.7336 1614.7799 2434.6395 2858.6021 2892.6652 2944.9791 2958.9731 2967.7769 2970.7173 2971.6482 2990.2647 2996.2147 2998.1854 3008.5486 3027.8115 3032.0218 3038.5107 3042.3637 3053.2016 3060.0618 3081.6206 3092.9304 3105.2464 3111.4162 3114.1890 3139.4535 3422.5318 4.4187 3.4079 2.2801 4.3918 3.1708 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