Gaussian 09 GINC-KIMIK2028 CBGUSER 000255757 EM64L-G09RevD.01 13-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 288.2403999999998 0 1 AuxInfo=1/0/N:18,19,21,13,11,9,8,10,12,14,15,17,20,16,6,7,4,5,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:43SO1O1NNN2NCCCCCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s4;s5s6s14;s1s4s6;s2s7s14;s13;s4;s3s5s7;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27979.inp" -scrdir="/scratch/" chk=000255757.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 000255757 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R44 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 18 18 18 19 19 19 21 21 21 12 16 17 20 14 16 19 15 20 21 15 16 17 20 40 9 10 22 23 11 24 25 12 26 27 13 28 29 30 31 18 32 33 15 17 34 35 36 37 38 39 41 42 43 1.8255 1.736 1.2144 1.2155 1.408 1.3806 1.4629 1.3948 1.4273 1.4825 1.3873 1.38 1.4373 1.4244 1.0316 1.5344 1.5376 1.1076 1.1076 1.5345 1.1074 1.1074 1.5216 1.1102 1.1102 1.5353 1.1071 1.1071 1.1082 1.1082 1.5269 1.1077 1.1077 1.4271 1.4405 1.096 1.096 1.0959 1.1065 1.1065 1.1145 1.1047 1.1047 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 12 14 14 16 15 15 20 15 17 17 20 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 1 1 1 10 10 30 11 11 11 18 18 32 4 4 15 5 5 6 1 1 4 2 2 7 13 13 13 34 34 35 4 4 4 37 37 38 3 3 5 5 5 5 41 41 42 1 4 4 4 5 5 5 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 16 16 19 19 20 21 21 16 20 40 40 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 18 32 33 32 33 33 15 17 17 6 14 14 4 6 6 7 14 14 34 35 36 35 36 36 37 38 39 38 39 39 5 7 7 41 42 43 42 43 43 102.6826 106.4814 124.9791 128.5396 119.721 120.3856 119.8934 104.5212 126.7944 117.4731 115.7326 111.2307 109.8561 109.858 109.9591 109.9567 105.8399 111.3151 109.9687 109.9704 109.8166 109.8147 105.8086 110.4098 109.3578 109.3579 110.8198 110.8241 105.9634 111.4489 110.0191 110.0176 109.7435 109.743 105.7091 105.8956 109.9194 109.9211 112.4108 112.4082 106.3158 111.6717 109.8902 109.8908 109.6894 109.6893 105.8426 105.7865 130.4945 123.7189 128.6978 120.7601 110.542 122.7181 124.613 112.6688 118.9146 129.2825 111.8029 111.6553 111.6556 111.175 107.3685 107.3757 107.3756 111.0476 111.0467 110.3206 108.6494 107.8305 107.8275 121.7268 121.0705 117.2027 110.2208 110.2201 110.1186 108.4077 108.9176 108.9142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 16 16 16 12 12 16 16 19 19 14 14 19 19 14 14 14 16 16 16 20 20 21 21 15 15 21 21 15 15 15 20 20 20 16 16 15 15 20 20 40 40 17 17 40 40 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 4 4 17 17 4 4 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 12 12 12 16 16 14 14 14 14 16 16 16 16 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 15 15 16 16 17 17 17 17 20 20 20 20 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 15 15 15 15 17 17 17 17 10 30 31 4 6 15 17 15 17 1 6 1 6 37 38 39 37 38 39 6 14 6 14 3 7 3 7 41 42 43 41 42 43 5 14 1 4 2 14 2 14 3 5 3 5 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 18 32 33 18 32 33 18 32 33 34 35 36 34 35 36 34 35 36 5 6 5 6 2 7 2 7 -179.9692 58.3745 -58.3151 -179.9805 0.019 -0.0028 -179.9937 -179.9924 0.0166 -179.998 0.0025 -0.0089 179.9916 119.4534 -119.5353 -0.0431 -60.5338 60.4774 179.9696 179.9962 -0.0043 0.0034 -179.9971 -179.9899 0.0096 0.003 -179.9976 59.6533 -59.9695 179.8443 -120.3395 120.0377 -0.1486 179.9987 -0.0008 179.9995 -0.001 179.9982 -0.0028 -0.0015 179.9974 179.9934 -0.0061 -0.0068 179.9937 179.9564 -58.1088 58.0227 -58.0621 63.8728 -179.9958 57.9766 179.9115 -63.9571 179.9708 -57.842 57.7781 58.0491 -179.7636 -64.1436 -58.1067 64.0805 179.7006 179.9767 58.0096 -58.058 57.9536 -64.0135 179.919 -57.9995 -179.9665 63.9659 -179.9648 -59.9237 59.9934 58.7118 178.753 -61.33 -58.6385 61.4027 -178.6803 -179.9961 58.0443 -58.0364 -57.8699 -179.8294 64.0898 57.8798 -64.0797 179.8396 60.1183 -60.0952 -179.9885 -177.8066 61.9799 -57.9134 -61.9574 177.8291 57.9358 -179.9973 0.0023 -0.0056 179.994 -0.003 179.9982 -179.9925 0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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= 15225 NPrTT= 75972 LenC2= 11498 LenP2D= 35065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.52D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00238 0.00273 0.00283 0.00330 0.00372 0.00411 0.00599 0.00734 0.01161 0.01192 0.01279 0.01318 0.01348 0.01438 0.01507 0.01641 0.01710 0.01731 0.01824 0.01989 0.03336 0.03414 0.03454 0.03483 0.03575 0.03711 0.04393 0.04666 0.04764 0.04773 0.04802 0.04823 0.05155 0.05477 0.05532 0.07281 0.07457 0.07599 0.07655 0.07763 0.08229 0.08332 0.08370 0.08398 0.09315 0.11480 0.12125 0.12224 0.12254 0.12302 0.13352 0.14009 0.15269 0.15792 0.15822 0.15924 0.15976 0.16010 0.16015 0.16051 0.16118 0.16654 0.17772 0.18861 0.21196 0.21506 0.21905 0.21976 0.22078 0.23300 0.23874 0.24767 0.24835 0.24995 0.24999 0.25201 0.25482 0.26152 0.27526 0.28415 0.28909 0.28991 0.29347 0.29497 0.30030 0.32124 0.32361 0.32562 0.32648 0.32726 0.32769 0.32841 0.32849 0.32864 0.32872 0.32879 0.32899 0.32917 0.32974 0.32978 0.33020 0.33165 0.33177 0.33747 0.34084 0.34137 0.34313 0.35364 0.36340 0.36903 0.38215 0.39072 0.40576 0.41370 0.41847 0.43358 0.44360 0.46792 0.48296 0.52930 0.83464 0.96083 RFO step: Lambda=-3.50312697D-07. 1 2 3 0.00193430 0.00000296 0.00000000 0.00000139 0.00000005 0.00000005 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 R44 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 A78 A79 A80 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 D103 D104 D105 D106 D107 3.60437 3.39432 2.40148 2.38622 2.66181 2.62208 2.78281 2.62776 2.67481 2.78665 2.61935 2.57963 2.70449 2.67487 1.93626 2.92139 2.92699 2.09670 2.09654 2.92027 2.09736 2.09775 2.90115 2.09421 2.09339 2.92159 2.09805 2.09781 2.08077 2.08168 2.91767 2.09621 2.09607 2.65844 2.71921 2.09094 2.09075 2.08898 2.08637 2.08632 2.08034 2.08410 2.08422 2.07846 1.72450 1.85325 2.20694 2.22300 2.08698 2.10640 2.08980 1.81359 2.26614 2.02227 1.99477 1.96507 1.90771 1.90776 1.91248 1.90947 1.85827 1.97521 1.90805 1.90737 1.90752 1.90634 1.85551 1.94063 1.90486 1.90950 1.92180 1.91841 1.86711 1.97549 1.91021 1.90852 1.90576 1.90557 1.85436 1.90081 1.86304 1.86274 1.96682 1.96458 1.90023 1.97138 1.90482 1.90529 1.91164 1.91259 1.85444 1.83786 2.29685 2.14847 2.19649 2.13618 1.95051 2.12265 2.19097 1.96956 2.11781 2.24504 1.92034 1.93781 1.93672 1.94645 1.87785 1.88091 1.88130 1.92402 1.92564 1.88546 1.90391 1.91311 1.91163 2.15028 2.12466 2.00825 1.92208 1.92207 1.87632 1.89721 1.92322 1.92309 3.08861 0.96055 -1.06938 3.09940 -0.04606 0.00076 -3.14158 -3.13813 0.00272 3.13709 -0.00109 -0.00724 3.13776 2.09698 -2.08225 0.00694 -1.04134 1.06262 -3.13138 -3.14143 -0.00077 -0.00228 3.13839 3.14011 -0.00026 0.00093 -3.13944 1.04535 -1.04676 3.14097 -2.09868 2.09239 -0.00307 3.14033 -0.00041 -3.13709 0.00093 3.14112 -0.00055 0.00063 -3.14103 -3.13941 0.00098 0.00109 3.14148 3.11514 -1.03755 0.98666 -1.03832 1.09217 3.11638 0.98922 3.11972 -1.13926 3.11890 -1.04089 0.99664 0.99188 3.11528 -1.13038 -1.03934 1.08406 3.12159 3.13551 1.00553 -1.01916 1.00472 -1.12526 3.13324 -1.01862 3.13459 1.10990 3.09404 -1.12532 1.03195 0.98054 3.04438 -1.08154 -1.07210 0.99174 -3.13418 3.13501 1.00418 -1.01579 -1.01571 3.13664 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0.00032 0.00021 0.00001 -0.00016 -0.00037 0.00091 -0.00063 -0.00017 -0.00029 0.00007 0.00010 -0.00003 -0.00003 -0.00004 0.00009 -0.00025 0.00016 -0.00011 0.00027 0.00011 -0.00015 0.00010 0.00002 0.00004 0.00003 0.00002 0.00000 -0.00034 0.00002 0.00001 -0.00010 0.00000 0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00015 0.00004 0.00004 0.00005 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00020 -0.00012 0.00013 -0.00001 0.00007 -0.00011 0.00004 -0.00003 0.00010 0.00016 -0.00026 0.00002 0.00008 0.00004 -0.00009 -0.00006 0.00001 -0.00032 0.00012 -0.00004 0.00032 -0.00012 0.00007 -0.00007 -0.00008 0.00006 0.00006 0.00014 -0.00011 -0.00002 -0.00005 -0.00003 -0.00003 0.00008 0.00004 0.00015 -0.00029 -0.00053 0.00058 0.00051 -0.00052 -0.00015 -0.00004 0.00015 -0.00006 0.00009 0.00002 0.00004 -0.00007 0.00003 -0.00009 0.00000 0.00009 0.00001 -0.00003 0.00002 0.00009 -0.00001 -0.00009 0.00014 -0.00006 -0.00012 0.00007 -0.00002 -0.00001 0.00006 0.00006 0.00018 -0.00011 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-0.00029 3.60528 3.39369 2.40131 2.38593 2.66188 2.62218 2.78278 2.62773 2.67477 2.78674 2.61910 2.57980 2.70438 2.67514 1.93637 2.92124 2.92709 2.09672 2.09658 2.92030 2.09738 2.09774 2.90081 2.09422 2.09340 2.92149 2.09805 2.09785 2.08077 2.08165 2.91764 2.09622 2.09608 2.65844 2.71936 2.09098 2.09079 2.08903 2.08637 2.08633 2.08035 2.08409 2.08420 2.07850 1.72430 1.85313 2.20707 2.22299 2.08705 2.10629 2.08984 1.81357 2.26624 2.02243 1.99451 1.96509 1.90779 1.90780 1.91239 1.90941 1.85828 1.97489 1.90818 1.90732 1.90785 1.90622 1.85558 1.94056 1.90478 1.90956 1.92187 1.91855 1.86700 1.97547 1.91016 1.90850 1.90574 1.90566 1.85440 1.90097 1.86275 1.86221 1.96740 1.96509 1.89970 1.97123 1.90478 1.90544 1.91158 1.91268 1.85446 1.83790 2.29678 2.14850 2.19640 2.13618 1.95060 2.12266 2.19094 1.96958 2.11790 2.24503 1.92026 1.93795 1.93666 1.94633 1.87792 1.88089 1.88129 1.92408 1.92570 1.88564 1.90380 1.91301 1.91152 2.15049 2.12456 2.00814 1.92211 1.92205 1.87649 1.89721 1.92314 1.92298 3.08922 0.96054 -1.06838 3.10006 -0.04545 0.00082 3.14141 -3.13836 0.00223 3.13696 -0.00117 -0.00707 3.13798 2.09769 -2.08158 0.00763 -1.04098 1.06293 -3.13105 -3.14116 -0.00061 -0.00199 3.13855 3.14111 -0.00080 0.00193 -3.13999 1.04537 -1.04676 3.14101 -2.09866 2.09240 -0.00302 3.14021 -0.00043 -3.13698 0.00099 3.14090 -0.00072 0.00034 -3.14128 -3.14035 0.00156 0.00023 -3.14105 3.11333 -1.03907 0.98526 -1.04018 1.09060 3.11493 0.98745 3.11823 -1.14063 3.11961 -1.04020 0.99718 0.99254 3.11592 -1.12989 -1.03860 1.08478 3.12215 3.13541 1.00551 -1.01918 1.00445 -1.12545 3.13304 -1.01908 3.13420 1.10951 3.09560 -1.12365 1.03376 0.98222 3.04614 -1.07963 -1.07041 0.99352 -3.13225 3.13238 1.00175 -1.01830 -1.01844 3.13412 1.11407 1.00219 -1.12843 3.13470 1.04603 -1.04168 -3.13923 -3.11035 1.08512 -1.01243 -1.08241 3.11306 1.01551 -3.14092 -0.00025 0.00156 -3.14095 0.00025 -3.14132 3.14069 -0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000027 0.009642 0.001935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.561462e-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 R44 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 18 18 18 19 19 19 21 21 21 12 16 17 20 14 16 19 15 20 21 15 16 17 20 40 9 10 22 23 11 24 25 12 26 27 13 28 29 30 31 18 32 33 15 17 34 35 36 37 38 39 41 42 43 1.9074 1.7962 1.2708 1.2627 1.4086 1.3875 1.4726 1.3906 1.4155 1.4746 1.3861 1.3651 1.4312 1.4155 1.0246 1.5459 1.5489 1.1095 1.1094 1.5453 1.1099 1.1101 1.5352 1.1082 1.1078 1.546 1.1102 1.1101 1.1011 1.1016 1.544 1.1093 1.1092 1.4068 1.4389 1.1065 1.1064 1.1054 1.1041 1.104 1.1009 1.1029 1.1029 1.0999 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A78 A79 A80 12 14 14 16 15 15 20 15 17 17 20 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 1 1 1 10 10 30 11 11 11 18 18 32 4 4 15 5 5 6 1 1 4 2 2 7 13 13 13 34 34 35 4 4 4 37 37 38 3 3 5 5 5 5 41 41 42 1 4 4 4 5 5 5 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 16 16 19 19 20 21 21 16 20 40 40 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 18 32 33 32 33 33 15 17 17 6 14 14 4 6 6 7 14 14 34 35 36 35 36 36 37 38 39 38 39 39 5 7 7 41 42 43 42 43 43 98.8064 106.1833 126.4481 127.3684 119.5752 120.6878 119.7368 103.9111 129.8405 115.8675 114.292 112.5904 109.3039 109.3065 109.5772 109.4047 106.4712 113.1714 109.3235 109.2841 109.2931 109.2254 106.3131 111.1896 109.1405 109.4062 110.1111 109.917 106.9776 113.1872 109.4468 109.3503 109.1922 109.1813 106.2471 108.9086 106.7443 106.727 112.6904 112.5621 108.8749 112.9516 109.1381 109.1652 109.5288 109.5835 106.2514 105.3018 131.5997 123.0985 125.8497 122.3941 111.7562 121.6187 125.5334 112.8476 121.3414 128.6311 110.0276 111.0283 110.9658 111.5232 107.5929 107.7683 107.7903 110.2383 110.3309 108.029 109.0858 109.6129 109.5281 123.2021 121.7338 115.064 110.1268 110.1266 107.505 108.7023 110.1921 110.185 -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 = -0.0001|-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 = -0.0001|-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 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 D103 D104 D105 D106 16 16 16 12 12 16 16 19 19 14 14 19 19 14 14 14 16 16 16 20 20 21 21 15 15 21 21 15 15 15 20 20 20 16 16 15 15 20 20 40 40 17 17 40 40 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 4 4 17 17 4 4 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 12 12 12 16 16 14 14 14 14 16 16 16 16 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 15 15 16 16 17 17 17 17 20 20 20 20 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 15 15 15 15 17 17 17 10 30 31 4 6 15 17 15 17 1 6 1 6 37 38 39 37 38 39 6 14 6 14 3 7 3 7 41 42 43 41 42 43 5 14 1 4 2 14 2 14 3 5 3 5 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 18 32 33 18 32 33 18 32 33 34 35 36 34 35 36 34 35 36 5 6 5 6 2 7 2 176.9642 55.0353 -61.2709 177.5825 -2.6388 0.0435 180.0005 -179.8014 0.1556 179.742 -0.0627 -0.415 179.7803 120.1479 -119.3041 0.3975 -59.6646 60.8834 -179.4151 -179.9908 -0.0441 -0.1304 179.8163 179.9148 -0.0148 0.0531 -179.8765 59.8943 -59.9749 179.9641 -120.2456 119.8853 -0.1757 179.9279 -0.0236 -179.7422 0.0534 179.9729 -0.0312 0.0362 -179.968 -179.8749 0.0559 0.0627 -180.0066 178.4844 -59.4473 56.5314 -59.4915 62.5768 178.5555 56.6784 178.7467 -65.2746 178.6999 -59.6384 57.1033 56.8304 178.4921 -64.7662 -59.5497 62.112 178.8537 179.6516 57.6127 -58.3933 57.5663 -64.4727 179.5214 -58.3625 179.5985 63.5926 177.2752 -64.4758 59.1263 56.1811 174.43 -61.9679 -61.4266 56.8224 -179.5756 179.6228 57.5352 -58.2002 -58.196 179.7164 63.981 57.5732 -64.5144 179.7502 59.9494 -59.6599 -179.848 -178.1826 62.2082 -57.98 -61.9928 178.398 58.2099 -179.9663 -0.0128 0.0721 -179.9744 0.0112 -179.9842 179.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2403999999998 AuxInfo=1/0/N:18,19,21,13,11,9,8,10,12,14,15,17,20,16,6,7,4,5,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:43SO1O1NNN2NCCCCCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s4;s5s6s14;s1s4s6;s2s7s14;s13;s4;s3s5s7;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.859592 0.000000 7.435546 4.587011 0.000000 2.740599 3.126463 5.423441 0.000000 5.202648 4.150507 2.310703 3.589975 0.000000 2.764061 4.714132 4.806556 2.297642 2.507935 0.000000 6.260237 2.286651 2.300704 3.758917 2.434103 4.143442 0.000000 4.094102 9.699401 9.913883 6.618848 7.644084 5.365946 9.506895 0.000000 5.206229 10.992343 11.435566 7.874110 9.155914 6.826800 10.950514 1.534368 0.000000 2.677533 8.465444 9.262727 5.342975 6.952621 4.499596 8.542622 1.537616 2.535200 0.000000 6.565782 12.233194 12.235146 9.147307 10.017909 7.847223 11.989187 2.533903 1.534499 3.900327 0.000000 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14.059399 1.106376 12.690692 13.699753 11.562115 5.512506 5.186031 4.810351 4.465123 6.815976 7.060792 3.166419 2.611415 8.053972 7.789003 2.547981 3.108292 1.785605 0.000000 10.156887 15.896002 15.544191 12.774673 13.393089 11.395910 15.450864 6.096077 4.778580 7.351593 3.539364 8.631846 2.204125 13.568297 12.752495 11.444084 15.002528 1.105439 13.392013 14.808357 12.738892 6.273799 6.255043 4.935279 4.936007 7.451812 7.452677 3.820792 3.815766 8.840803 8.800650 2.528708 2.530965 1.786847 1.787014 0.000000 3.181730 3.947789 7.306576 2.124226 5.560106 4.122204 5.329355 7.316700 8.402396 5.889181 9.800598 4.967067 10.945636 3.283168 4.258413 2.899536 3.988213 12.320589 1.104061 6.060421 6.689438 7.702085 7.437612 8.523964 8.257838 5.696999 6.045905 10.103250 9.882071 5.433819 5.104564 10.830736 11.038418 12.603758 12.417786 13.136829 0.000000 3.193301 3.934466 7.301296 2.125365 5.559733 4.129351 5.321576 7.366348 8.427345 5.907300 9.854632 5.009304 10.978589 3.279646 4.259814 2.908238 3.979074 12.377271 1.104033 6.055949 6.690877 7.563494 7.715996 8.339882 8.449703 5.964941 5.772001 10.018662 10.112123 5.187525 5.465061 10.989901 10.909981 12.549071 12.615758 13.180571 1.798602 0.000000 4.322776 2.396428 6.435975 2.093785 5.096702 4.368322 4.217642 8.510558 9.701361 7.131615 11.062999 6.018785 12.278033 2.651553 3.984519 3.416436 2.786526 13.622106 1.100867 5.233974 6.441638 8.706122 8.670253 9.757328 9.699874 7.144342 7.199840 11.226646 11.179950 6.198543 6.190500 12.272380 12.320309 13.797762 13.751204 14.478188 1.801890 1.800925 0.000000 7.242784 2.544435 2.505078 4.619852 3.293646 5.104588 1.024623 10.449452 11.939368 9.552051 12.938367 8.048161 14.402037 3.285142 3.726418 5.479253 2.092274 15.452116 5.324712 2.060760 4.551641 10.275156 10.348821 12.180020 12.231478 9.909246 9.860213 12.802596 12.859225 7.770776 7.848822 14.643460 14.596933 15.384522 15.424857 16.471657 6.037438 6.027543 4.759086 0.000000 5.563229 6.150946 3.604472 4.864650 2.123690 2.939412 4.383659 6.635494 8.169010 6.418120 8.741271 5.005377 10.284862 4.133508 2.798772 4.254640 4.897462 11.044272 6.316040 3.224781 1.102859 6.312358 6.247965 8.677562 8.634705 6.977844 7.070723 8.492495 8.459572 4.607441 4.420355 10.659614 10.686766 10.894423 10.863364 12.129395 6.673032 6.912949 6.694577 5.209155 0.000000 5.562609 6.148255 3.601324 4.864129 2.123735 2.942036 4.381134 6.676552 8.181380 6.422975 8.787638 5.035737 10.306138 4.132257 2.799336 4.255506 4.895130 11.093234 6.316033 3.222678 1.102922 6.128643 6.562303 8.484538 8.805342 7.186874 6.827566 8.377536 8.712367 4.302449 4.819325 10.807599 10.541016 10.817011 11.074389 12.162755 6.909624 6.674942 6.696434 5.206041 1.792427 0.000000 6.829631 6.096589 2.332128 5.607807 2.088053 4.027220 3.918862 8.160067 9.687860 7.909804 10.238907 6.466391 11.779267 4.539315 3.371185 5.307430 4.869685 12.500095 7.024145 2.514012 1.099875 7.699582 7.880841 10.093418 10.236194 8.553063 8.421914 9.871481 10.028271 5.894872 6.047843 12.234894 12.107698 12.246653 12.368945 13.589105 7.585093 7.585283 7.183055 4.517969 1.806491 1.806464 0.000000 0.5927401 0.0814878 0.0719462 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= 238 238 238 238 238 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 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= 15225 NPrTT= 75972 LenC2= 11479 LenP2D= 34943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.57D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1312.44472211404 -1312.13580049409 0.308921619951 -1312.79835120507 -0.662550710981 -1312.89381930537 -0.095468100306 -1312.96061935483 -0.066800049457 -1312.97685590685 -0.016236552017 -1312.97855828353 -0.001702376679 -1312.97872601908 -0.000167735552 -1312.97876338579 -0.000037366713 -1312.97867222606 0.000091159729 -1312.97866992145 0.000002304612 -1312.97867292258 -0.000003001135 -1312.97867286942 0.000000053162 -1312.97867294984 -0.000000080415 -1312.97867295547 -0.000000005633 -1312.97867295587 -0.000000000404 -1312.97867295583 0.000000000042 -1312.97867295588 -0.000000000047 -1312.97867296 18 1.308114616132e+03 -6.547345352131e+03 2.191335492681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28866597e+00 3.92043306e-01 -9.56030306e-03 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004125698 0.031680570 -0.000080388 0.039908137 0.073729478 0.000043589 0.038175316 -0.056883402 0.000238038 0.008072135 -0.003548460 0.000035971 -0.005474227 0.002559911 -0.000059780 0.001217065 0.001351913 0.000006078 -0.019694137 -0.007974994 -0.000060893 0.000950545 0.003573627 -0.000012648 0.000975448 -0.004936704 0.000012859 -0.006779876 -0.000518827 -0.000026055 -0.002020782 0.005127106 -0.000025092 -0.004007307 -0.020951005 0.000020135 -0.000976832 -0.000458913 -0.000003072 -0.004073553 -0.017511097 0.000017147 0.009296718 0.020905901 0.000003159 0.019649500 -0.023956604 0.000120927 -0.026979183 -0.059864561 -0.000014958 -0.006209237 0.000917010 -0.000027694 0.004294058 0.013439890 0.000008647 -0.026708316 0.045076444 -0.000169630 0.000642299 -0.002201569 0.000002696 -0.000214923 0.000315666 0.001647823 -0.000203497 0.000308831 -0.001646936 0.000084066 -0.000159610 0.001875181 0.000102406 -0.000166534 -0.001873486 0.001170035 -0.001582609 0.000034726 0.001166958 -0.001587917 -0.000011327 -0.000003994 0.000016217 0.002149594 0.000013393 0.000014474 -0.002140258 -0.000083132 0.004161054 -0.001267802 -0.000093900 0.004165715 0.001255919 0.000870476 0.000100940 -0.001165944 0.000861695 0.000105556 0.001171489 0.001256289 -0.003553670 0.005692498 0.001298166 -0.003568855 -0.005670905 -0.006621319 0.001838875 -0.000026699 -0.001077584 -0.001545435 0.000828828 -0.001074564 -0.001555890 -0.000838605 -0.007447926 -0.006554776 -0.000027476 -0.007180142 -0.000030331 -0.000030840 0.000367663 0.001344206 0.000462588 0.000354718 0.001315038 -0.000454145 0.000323046 0.007063340 0.000006740 0.073729478 0.013472837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1312.99466544852 -1312.99472181644 -0.000056367916 -1312.99483829552 -0.000116479082 -1312.99483665107 0.000001644453 -1312.99483892936 -0.000002278292 -1312.99483891558 0.000000013780 -1312.99483894919 -0.000000033612 -1312.99483895019 -0.000000000996 -1312.99483895028 -0.000000000099 -1312.99483895031 -0.000000000026 -1312.99483895 10 1.307567841102e+03 -6.524082000301e+03 2.179931764650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116211 -18.747852 -18.746264 -14.085053 -14.069539 -14.051584 -14.014959 -10.045894 -10.024813 -10.005113 -9.990031 -9.956727 -9.947692 -9.942118 -9.935066 -9.913758 -9.904717 -9.897582 -9.893471 -9.893311 -9.883526 -7.717536 -5.740977 -5.735326 -5.726925 -0.988033 -0.968405 -0.953093 -0.898361 -0.854130 -0.836110 -0.766823 -0.739722 -0.720698 -0.698851 -0.675813 -0.668058 -0.657341 -0.619500 -0.613223 -0.585552 -0.556154 -0.537823 -0.531250 -0.526835 -0.517649 -0.503914 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0.72401 0.62228 0.85758 0.87303 0.92019 0.05918 0.12877 0.19895 1.17431 0.81422 0.72399 0.61996 0.85482 0.88053 0.91658 0.05098 0.13526 0.19637 1.17428 0.81422 0.72106 0.63098 0.84068 0.89051 0.93140 0.02847 0.14522 0.17779 1.17432 0.81424 0.72484 0.61321 0.86001 0.87535 0.91462 0.04498 0.13428 0.19638 1.17439 0.81411 0.72550 0.78311 0.83089 0.82122 0.96928 0.07708 0.12290 0.32936 1.17431 0.81428 0.72445 0.60770 0.85345 0.87912 0.91661 0.06184 0.12800 0.19576 1.17413 0.81409 0.74568 0.31977 0.89361 0.83585 0.92834 -0.05192 -0.02988 0.24812 1.17425 0.81405 0.76502 0.30010 0.87824 0.87731 0.84688 0.00671 0.01478 0.20873 1.17437 0.81418 0.77027 0.48040 0.84623 0.86533 0.84836 -0.01465 0.13741 0.23717 1.17448 0.81402 0.78589 0.20231 0.90746 0.82910 0.77056 0.16401 0.06371 0.16805 1.17426 0.81436 0.72489 0.68483 0.89619 0.88705 0.91618 0.19011 0.17598 0.23079 1.17421 0.81438 0.73374 0.73276 0.99561 0.74207 0.96475 0.21217 0.07670 0.19838 1.17444 0.81439 0.78800 0.14593 0.84546 0.86050 0.79706 0.17391 0.07132 0.16110 1.17423 0.81437 0.73584 0.70800 0.92078 0.81020 0.96478 0.14793 0.12476 0.21300 0.51304 0.28977 0.51312 0.29014 0.51336 0.29443 0.51330 0.29605 0.51188 0.27477 0.51190 0.27216 0.51331 0.29755 0.51336 0.29789 0.50839 0.20326 0.50928 0.20678 0.51406 0.29055 0.51407 0.29006 0.51083 0.27884 0.51088 0.27892 0.51125 0.27149 0.50833 0.24414 0.50850 0.24420 0.50126 0.20059 0.48280 0.15447 0.50935 0.24519 0.50934 0.24535 0.50324 0.22510 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 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.236066 -0.274771 -0.263197 -0.153761 -0.165634 -0.041192 -0.403283 -0.372529 -0.367022 -0.354603 -0.352235 -0.647848 -0.355522 0.122214 0.113948 -0.159073 0.120400 -0.694643 -0.644768 0.167889 -0.613883 0.197192 0.196736 0.192211 0.190651 0.213352 0.215941 0.189142 0.188755 0.288348 0.283932 0.195394 0.195864 0.210329 0.210207 0.217261 0.247530 0.247299 0.298150 0.362731 0.245459 0.245312 0.271655 0.00000 -2.44166798e+00 4.74027230e-01 -2.48971125e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2061 1.2049 -0.0633 6.3223 -155.4319 -137.5300 -133.2208 5.3990 -0.0787 -0.1017 -13.3710 4.5309 8.8401 5.3990 -0.0787 -0.1017 -87.2832 -0.5347 -2.5984 -13.9596 13.9899 -0.8993 35.2933 -14.1541 -1.3641 2.9660 -17427.6709 -2275.9586 -197.6815 -87.6006 -43.1260 149.2139 16.6093 -32.8666 21.1377 -3656.5471 -2797.5417 -408.0384 14.4771 -17.4470 -10.6685 0 -1312.994839 9.921E-9 5.264E-5 -9.9409916,3.3686104,6.5723812,4.0139997,-0.0584751,-0.0756453 C01 [X(C14H22N4O2S1)] -2.441668 0.4740272 -0.0248971 @ 0.000158655 -0.000006027 0.000000169 -0.000052462 -0.000082285 -0.000001094 -0.000070992 0.000153625 -0.000075374 0.000009450 0.000087136 -0.000022968 -0.000027473 0.000057896 -0.000033334 0.000137734 -0.000140534 -0.000009050 -0.000040598 0.000103445 -0.000042725 -0.000077331 -0.000016899 -0.000007867 0.000012221 0.000034428 0.000037203 0.000047574 -0.000013904 0.000026698 -0.000018616 -0.000034644 -0.000049381 -0.000203354 0.000025072 0.000028062 0.000013028 0.000013716 0.000025742 -0.000062223 -0.000072598 0.000041238 -0.000090192 -0.000004499 -0.000020025 -0.000073466 0.000122319 0.000000463 0.000104352 0.000074674 0.000017264 0.000058343 0.000005048 -0.000012003 -0.000007813 -0.000028507 0.000014554 0.000045489 -0.000236059 0.000155554 -0.000020004 0.000000819 -0.000024764 0.000003879 -0.000009377 0.000001082 0.000003161 -0.000018352 -0.000014995 0.000017786 0.000013103 0.000007816 -0.000001081 0.000008045 -0.000006215 -0.000003475 0.000010937 0.000000301 0.000019663 0.000015736 -0.000009111 0.000000321 0.000003449 0.000007689 0.000005287 -0.000022388 -0.000015388 0.000023553 -0.000051197 -0.000039827 0.000041726 -0.000010175 0.000028758 0.000004556 0.000018514 -0.000007949 -0.000009076 0.000000615 0.000007881 -0.000005095 -0.000013299 0.000001549 0.000001657 -0.000001041 -0.000028771 0.000000703 0.000025368 -0.000004893 -0.000004810 0.000017775 0.000020105 0.000015455 0.000004041 0.000021120 -0.000007007 0.000011817 0.000004310 0.000049122 -0.000019174 -0.000004212 0.000000144 0.000001012 -0.000001097 0.000006003 -0.000008675 -0.000009766 -0.000004793 -0.000018956 -0.000006748 288.2403999999998 AuxInfo=1/0/N:18,19,21,13,11,9,8,10,12,14,15,17,20,16,6,7,4,5,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:43SO1O1NNN2NCCCCCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s4;s5s6s14;s1s4s6;s2s7s14;s13;s4;s3s5s7;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000255757 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H22N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2403999999998 0 1 AuxInfo=1/0/N:18,19,21,13,11,9,8,10,12,14,15,17,20,16,6,7,4,5,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:43SO1O1NNN2NCCCCCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s4;s5s6s14;s1s4s6;s2s7s14;s13;s4;s3s5s7;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29022.inp" -scrdir="/scratch/" chk=000255757-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 000255757 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000239 0.000052 0.038993 0.013041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.169944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1723.5875362349 262 604 262 83 83 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 0 288.2403999999998 AuxInfo=1/0/N:18,19,21,13,11,9,8,10,12,14,15,17,20,16,6,7,4,5,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:43SO1O1NNN2NCCCCCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s4;s5s6s14;s1s4s6;s2s7s14;s13;s4;s3s5s7;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.944241 0.000000 7.519448 4.693766 0.000000 2.786549 3.168072 5.475798 0.000000 5.227280 4.205238 2.357001 3.575336 0.000000 2.817769 4.755059 4.820958 2.293390 2.472362 0.000000 6.273937 2.356930 2.340575 3.735518 2.388432 4.079979 0.000000 4.231877 9.804258 9.803220 6.705222 7.522577 5.346883 9.424987 0.000000 5.379116 11.166823 11.344046 8.022115 9.056679 6.836611 10.915091 1.545933 0.000000 2.809396 8.620837 9.248486 5.462987 6.899462 4.513621 8.535001 1.548894 2.574611 0.000000 6.754579 12.381472 12.092272 9.284825 9.894109 7.857828 11.916550 2.580320 1.545343 3.960081 0.000000 1.907350 7.264182 7.722022 4.162562 5.370111 2.984441 7.027424 2.544599 3.930491 1.535221 5.124908 0.000000 7.957252 13.731110 13.618331 10.595729 11.401007 9.303521 13.378074 3.963553 2.580642 5.155150 1.546038 6.473166 0.000000 3.964338 2.443098 4.104886 1.408571 2.451268 2.312110 2.351448 7.474788 8.895612 6.408659 10.036344 4.965883 11.430289 0.000000 3.924271 3.703709 3.596772 2.238079 1.390552 1.386102 2.702403 6.724494 8.220868 5.888772 9.216773 4.363933 10.675778 1.406785 0.000000 1.796198 4.452987 5.758461 1.387546 3.522406 1.365083 4.494725 5.356319 6.718863 4.194093 7.936008 2.813061 9.278893 2.235802 2.166687 0.000000 5.331190 1.270806 3.701397 2.597301 2.937705 3.679455 1.431156 8.910839 10.334516 7.842323 11.468408 6.404691 12.868096 1.438943 2.502088 3.656148 0.000000 9.305179 14.955252 14.473940 11.860473 12.344209 10.397833 14.434181 5.156308 3.959418 6.498762 2.575990 7.700885 1.543966 12.600851 11.742061 10.511611 14.029547 0.000000 3.242974 3.232317 6.642384 1.472599 4.957247 3.714901 4.613558 7.455021 8.616438 6.051496 9.994431 4.994667 11.190472 2.572398 3.675105 2.564009 3.240597 12.546794 0.000000 6.338672 3.703029 1.262731 4.214070 1.415451 3.736231 1.415479 8.920014 10.449712 8.235252 11.307419 6.702084 12.811826 2.843168 2.424885 4.557162 2.578259 13.759180 5.389802 0.000000 5.744011 5.679840 2.847171 4.708952 1.474630 2.958466 3.756397 7.158509 8.695217 6.837153 9.328354 5.378619 10.864228 3.797816 2.490221 4.271616 4.412153 11.660791 6.161792 2.499736 0.000000 4.551760 9.821359 9.456364 6.808458 7.239928 5.230441 9.256847 1.109528 2.180601 2.186735 2.821124 2.762774 4.257758 7.441320 6.569286 5.436730 8.858032 5.287052 7.686679 8.647080 6.743467 0.000000 4.527792 9.836707 9.589716 6.815484 7.364692 5.322357 9.332728 1.109440 2.180569 2.184438 2.799070 2.781825 4.246796 7.485263 6.658360 5.465479 8.899474 5.263305 7.647959 8.759831 6.916959 1.777623 0.000000 5.483469 11.307354 11.680578 8.161801 9.380864 7.117507 11.161106 2.181112 1.109875 2.812520 2.180200 4.223587 2.806149 9.093930 8.493238 6.904477 10.523788 4.248264 8.668391 10.755047 9.087025 2.526173 3.095864 0.000000 5.438664 11.301798 11.786436 8.147395 9.472926 7.175410 11.213491 2.180752 1.110078 2.788901 2.179474 4.221747 2.811410 9.114583 8.552683 6.909433 10.543251 4.247384 8.607929 10.840284 9.218311 3.095710 2.543980 1.776578 0.000000 2.944768 8.799587 9.771895 5.653848 7.425621 5.006893 8.907953 2.180096 2.811284 1.108205 4.242041 2.180597 5.274983 6.710184 6.337742 4.499087 8.115866 6.671591 6.056385 8.714638 7.473367 3.097402 2.523593 3.159823 2.568066 0.000000 2.991214 8.802820 9.674344 5.663901 7.334049 4.937716 8.856493 2.183219 2.795213 1.107773 4.248760 2.177788 5.267643 6.685162 6.273017 4.485428 8.094323 6.679366 6.115847 8.632819 7.347909 2.547857 3.097858 2.576308 3.093708 1.781072 0.000000 6.970920 12.404202 11.812360 9.369394 9.681982 7.783358 11.788552 2.808711 2.182461 4.259339 1.110239 5.242957 2.179772 10.018651 9.108218 7.998866 11.434701 2.804479 10.181106 11.094970 9.010847 2.593653 3.113888 2.540513 3.096771 4.786621 4.463337 0.000000 6.938450 12.404489 11.926699 9.361435 9.780102 7.843491 11.845765 2.813260 2.181116 4.245847 1.110110 5.246366 2.179535 10.043508 9.171182 8.008207 11.458871 2.799359 10.132560 11.186421 9.153535 3.157763 2.574636 3.096215 2.532123 4.418713 4.780621 1.776128 0.000000 2.461812 7.209910 7.261921 4.245636 4.950001 2.738415 6.751969 2.864060 4.289129 2.207597 5.339723 1.101096 6.734486 4.850474 4.082515 2.892265 6.264997 7.878253 5.239682 6.307859 4.830342 2.633076 3.216332 4.457455 4.815898 3.114419 2.534150 5.226508 5.541283 0.000000 2.461891 7.245071 7.381514 4.277430 5.076428 2.865808 6.834275 2.819880 4.271836 2.206384 5.290298 1.101580 6.705350 4.914100 4.189317 2.951341 6.322301 7.827107 5.229220 6.417976 4.987972 3.118136 2.603026 4.803987 4.478580 2.567746 3.113187 5.455123 5.177645 1.791835 0.000000 7.992900 13.837915 13.988781 10.687229 11.733527 9.553145 13.620920 4.248443 2.803405 5.260533 2.178348 6.650664 1.109268 11.598791 10.931505 9.414421 13.033711 2.181589 11.179257 13.131462 11.287409 4.788319 4.444492 3.120676 2.576979 5.144773 5.424634 3.093453 2.534771 7.078073 6.837611 0.000000 8.026369 13.842082 13.893303 10.698859 11.654226 9.507126 13.574383 4.248710 2.809016 5.276403 2.178645 6.652048 1.109193 11.581224 10.881897 9.410819 13.016395 2.182240 11.228737 13.056084 11.173408 4.439119 4.778826 2.577468 3.138606 5.469298 5.153439 2.531730 3.093423 6.838152 7.053094 1.774666 0.000000 9.505085 15.018637 14.286976 11.970546 12.220989 10.387154 14.374560 5.317104 4.286104 6.726147 2.844680 7.823511 2.198670 12.631770 11.702787 10.603215 14.047179 1.106479 12.738014 13.631258 11.454422 5.213963 5.480635 4.477326 4.815445 7.068565 6.856343 2.620453 3.162731 7.846458 7.983748 3.108454 2.548347 0.000000 9.473267 15.010945 14.376188 11.956397 12.292951 10.425591 14.414713 5.313390 4.279611 6.710368 2.841416 7.818690 2.197800 12.644086 11.745191 10.602702 14.059398 1.106375 12.690692 13.699753 11.562115 5.512506 5.186031 4.810351 4.465123 6.815976 7.060792 3.166419 2.611414 8.053972 7.789003 2.547980 3.108291 1.785604 0.000000 10.156886 15.896002 15.544190 12.774673 13.393089 11.395909 15.450864 6.096077 4.778579 7.351593 3.539363 8.631846 2.204125 13.568297 12.752494 11.444084 15.002528 1.105439 13.392013 14.808357 12.738892 6.273800 6.255043 4.935279 4.936007 7.451812 7.452677 3.820792 3.815766 8.840803 8.800650 2.528709 2.530965 1.786847 1.787014 0.000000 3.181731 3.947788 7.306577 2.124226 5.560107 4.122204 5.329356 7.316700 8.402397 5.889181 9.800599 4.967068 10.945636 3.283168 4.258413 2.899536 3.988213 12.320589 1.104061 6.060422 6.689438 7.702085 7.437612 8.523964 8.257838 5.696999 6.045905 10.103250 9.882071 5.433819 5.104564 10.830736 11.038418 12.603759 12.417786 13.136829 0.000000 3.193301 3.934465 7.301295 2.125365 5.559733 4.129351 5.321576 7.366348 8.427345 5.907300 9.854632 5.009304 10.978589 3.279645 4.259814 2.908238 3.979073 12.377271 1.104033 6.055949 6.690876 7.563494 7.715996 8.339882 8.449702 5.964941 5.772001 10.018662 10.112123 5.187525 5.465061 10.989901 10.909981 12.549071 12.615758 13.180571 1.798603 0.000000 4.322776 2.396427 6.435975 2.093785 5.096701 4.368322 4.217642 8.510558 9.701361 7.131616 11.063000 6.018785 12.278033 2.651553 3.984518 3.416436 2.786525 13.622107 1.100868 5.233974 6.441638 8.706122 8.670253 9.757328 9.699874 7.144342 7.199840 11.226646 11.179950 6.198542 6.190500 12.272380 12.320309 13.797762 13.751204 14.478188 1.801890 1.800926 0.000000 7.242784 2.544435 2.505078 4.619852 3.293646 5.104588 1.024623 10.449452 11.939368 9.552051 12.938367 8.048160 14.402036 3.285141 3.726418 5.479253 2.092274 15.452116 5.324711 2.060760 4.551640 10.275155 10.348820 12.180019 12.231477 9.909246 9.860212 12.802596 12.859224 7.770775 7.848821 14.643459 14.596932 15.384521 15.424857 16.471656 6.037438 6.027542 4.759085 0.000000 5.563229 6.150946 3.604471 4.864650 2.123690 2.939411 4.383659 6.635494 8.169011 6.418120 8.741271 5.005376 10.284861 4.133507 2.798772 4.254640 4.897462 11.044272 6.316039 3.224781 1.102859 6.312357 6.247965 8.677561 8.634704 6.977844 7.070722 8.492495 8.459573 4.607441 4.420355 10.659614 10.686765 10.894423 10.863363 12.129395 6.673032 6.912948 6.694576 5.209155 0.000000 5.562610 6.148255 3.601323 4.864129 2.123735 2.942036 4.381135 6.676552 8.181381 6.422975 8.787639 5.035737 10.306137 4.132257 2.799336 4.255507 4.895130 11.093234 6.316033 3.222678 1.102923 6.128642 6.562303 8.484538 8.805342 7.186873 6.827566 8.377536 8.712367 4.302449 4.819325 10.807599 10.541016 10.817011 11.074389 12.162755 6.909624 6.674942 6.696434 5.206041 1.792427 0.000000 6.829631 6.096590 2.332128 5.607807 2.088053 4.027220 3.918862 8.160067 9.687860 7.909804 10.238907 6.466391 11.779266 4.539315 3.371185 5.307430 4.869686 12.500095 7.024145 2.514013 1.099875 7.699582 7.880841 10.093418 10.236193 8.553063 8.421914 9.871481 10.028271 5.894872 6.047843 12.234894 12.107697 12.246653 12.368944 13.589104 7.585094 7.585283 7.183054 4.517969 1.806491 1.806463 0.000000 C14H22N4O2S 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 0 288.2403999999998 AuxInfo=1/0/N:18,19,21,13,11,9,8,10,12,14,15,17,20,16,6,7,4,5,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:43SO1O1NNN2NCCCCCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s4;s5s6s14;s1s4s6;s2s7s14;s13;s4;s3s5s7;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5927400 0.0814878 0.0719462 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= 15225 NPrTT= 75972 LenC2= 11479 LenP2D= 34943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.57D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1312.45805313282 -1311.45940692746 0.998646205358 -1312.39431626202 -0.934909334555 -1312.89057708513 -0.496260823109 -1312.90886631522 -0.018289230091 -1312.99000635062 -0.081140035407 -1312.99366794029 -0.003661589666 -1312.99454397754 -0.000876037247 -1312.99464625637 -0.000102278836 -1312.99466020142 -0.000013945047 -1312.99485915720 -0.000198955782 -1312.99485308129 0.000006075910 -1312.99486022906 -0.000007147767 -1312.99486038972 -0.000000160657 -1312.99486044073 -0.000000051013 -1312.99486046617 -0.000000025443 -1312.99486046709 -0.000000000913 -1312.99486046712 -0.000000000032 -1312.99486046719 -0.000000000078 -1312.99486047 19 1.307567753381e+03 -6.524081760961e+03 2.179931610878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630224. 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= 34453 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= 1.49D-14 1.00D-09 XBig12= 5.35D+02 1.60D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.66D+02 4.01D+00. 129 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 9.04D-01 1.10D-01. 128 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 6.58D-04 2.43D-03. 79 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.46D-07 4.48D-05. 17 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.39D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.46D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.970 5.433 219.306 0.844 -0.098 118.481 485.365 -7.201 430.429 2.846 -1.663 199.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5298.500S 2018-02-13T02:05:45.000+01:00 -88.11621 -18.74785 -18.74626 -14.08505 -14.06954 -14.05159 -14.01496 -10.04589 -10.02481 -10.00511 -9.99003 -9.95673 -9.94769 -9.94212 -9.93507 -9.91376 -9.90472 -9.89758 -9.89347 -9.89331 -9.88353 -7.71754 -5.74098 -5.73533 -5.72693 -0.98803 -0.96841 -0.95309 -0.89836 -0.85413 -0.83611 -0.76682 -0.73972 -0.72070 -0.69885 -0.67581 -0.66806 -0.65734 -0.61950 -0.61322 -0.58555 -0.55615 -0.53782 -0.53125 -0.52684 -0.51765 -0.50392 -0.46264 -0.45604 -0.45036 -0.44383 -0.42874 -0.41862 -0.41460 -0.41075 -0.38924 -0.38809 -0.38597 -0.38218 -0.37817 -0.37489 -0.37352 -0.36525 -0.35350 -0.34763 -0.34458 -0.34236 -0.33940 -0.31270 -0.31128 -0.30515 -0.29514 -0.29151 -0.28820 -0.28023 -0.27497 -0.26545 -0.25397 -0.24310 -0.24045 -0.22870 -0.21637 -0.19040 -0.07183 -0.02885 -0.02547 -0.01254 0.00969 0.05788 0.07177 0.07348 0.07650 0.08257 0.08607 0.09073 0.09686 0.10207 0.10605 0.10839 0.11060 0.13038 0.13220 0.13650 0.14288 0.15087 0.15698 0.15837 0.15865 0.16554 0.16706 0.16955 0.17281 0.17458 0.17821 0.18109 0.18607 0.18697 0.19499 0.19811 0.20167 0.21157 0.21183 0.21775 0.21873 0.22261 0.23306 0.23618 0.23808 0.24993 0.25559 0.26478 0.26699 0.27249 0.27534 0.28149 0.28209 0.28896 0.28995 0.29816 0.29998 0.31151 0.31420 0.31937 0.32318 0.32539 0.33292 0.35203 0.35609 0.35742 0.36003 0.37106 0.37615 0.38393 0.39139 0.39507 0.41495 0.42613 0.43338 0.43514 0.44390 0.44845 0.45906 0.46517 0.47535 0.47906 0.49122 0.49338 0.50114 0.51411 0.53305 0.53610 0.56850 0.57016 0.57960 0.58488 0.58993 0.62215 0.62926 0.65032 0.66282 0.68622 0.69528 0.72775 0.74480 0.74921 0.77068 0.78480 0.78641 0.80009 0.82284 0.83703 0.84354 0.86519 0.88248 0.89048 0.89172 0.90180 0.91205 0.93047 0.93832 0.94345 0.96030 0.97868 0.98815 0.99548 1.00647 1.01990 1.03999 1.04666 1.05328 1.06162 1.06514 1.06687 1.07945 1.08258 1.08863 1.10637 1.12822 1.14512 1.14655 1.15276 1.16613 1.17358 1.19171 1.19302 1.20671 1.23171 1.23472 1.26974 1.36353 1.37873 1.43655 1.44300 1.50242 1.53529 1.65616 1.71447 5.10849 5.13782 5.27772 7.45525 22.32990 22.38773 22.46044 22.47974 22.52619 22.54318 22.54995 22.57175 22.58554 22.62047 22.64949 22.66663 22.67553 22.69088 31.44486 31.47497 31.49313 31.56792 41.53980 41.56052 191.72051 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 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.236075 -0.274769 -0.263196 -0.153741 -0.165635 -0.041191 -0.403292 -0.372546 -0.367027 -0.354615 -0.352246 -0.647853 -0.355525 0.122207 0.113946 -0.159099 0.120407 -0.694643 -0.644766 0.167886 -0.613878 0.197198 0.196742 0.192216 0.190655 0.213358 0.215946 0.189146 0.188761 0.288348 0.283936 0.195395 0.195866 0.210330 0.210209 0.217261 0.247536 0.247296 0.298147 0.362733 0.245458 0.245311 0.271655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N N N C C C C C C C C C C C C C C 0.236075 -0.274769 -0.263196 -0.153741 -0.165635 -0.041191 -0.040559 0.021394 0.015843 0.074688 0.025661 -0.075568 0.035736 0.122207 0.113946 -0.159099 0.120407 -0.056843 0.148213 0.167886 0.148545 0.00000 -2.43906559e+00 -4.87761020e-01 4.87123378e-03 3.10969519e+02 5.43309035e+00 2.19306135e+02 8.44103807e-01 -9.81230258e-02 1.18481159e+02 -3.6336 -0.0012 0.0004 0.0015 4.4444 7.8227 13.7060 25.8397 38.6544 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 13.1414 25.8071 38.4827 48.2477 74.2989 75.5337 78.8526 85.8702 89.5055 102.1891 118.0021 121.5368 130.5364 142.9169 146.4417 161.6351 186.0550 220.6184 228.5659 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