Gaussian 09 GINC-KIMIK2108 CBGUSER 000151617 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.2725999999997 0 1 AuxInfo=1/0/N:23,21,19,14,25,24,22,20,16,18,12,9,15,13,10,8,7,17,11,6,5,4,2,3,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1,24.1/rA:44SO1O1O1O1NC3C3C3C3C3CC3CC3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s4s8;s1;s11;s9;s13;s9;s5s10s15;s10s16;s12;s13;s14;s15;s19;s20;s22s24;s6;s12;s12;s14;s14;s16;s18;s19;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29330.inp" -scrdir="/scratch/" chk=000151617.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151617 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 1 1 1 1 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 25 2 3 6 12 11 17 7 26 8 9 10 11 14 16 17 18 13 19 27 28 15 20 21 29 30 17 22 18 31 32 23 33 34 24 35 36 37 38 25 39 40 41 42 25 43 44 1.4511 1.4495 1.719 1.779 1.2244 1.2248 1.4345 1.029 1.4 1.3952 1.3965 1.4772 1.4954 1.3935 1.4772 1.4001 1.4772 1.5197 1.0947 1.0899 1.3965 1.4 1.525 1.0876 1.0984 1.4772 1.4001 1.3952 1.087 1.0866 1.5196 1.0963 1.0962 1.3952 1.0867 1.0952 1.0946 1.0951 1.3953 1.0867 1.0945 1.0946 1.0947 1.3935 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 2 2 2 3 3 6 1 1 7 6 6 8 7 7 10 7 7 14 8 8 17 4 4 8 1 1 1 19 19 27 11 11 15 9 9 9 21 21 29 13 13 17 9 9 18 5 5 10 10 10 16 12 12 12 23 23 33 13 13 24 14 14 14 36 36 37 15 15 25 19 19 19 40 40 41 20 20 25 22 22 24 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 3 6 12 6 12 12 7 26 26 8 9 9 10 11 11 14 16 16 17 18 18 8 13 13 19 27 28 27 28 28 15 20 20 21 29 30 29 30 30 17 22 22 18 31 31 10 15 15 16 32 32 23 33 34 33 34 34 24 35 35 36 37 38 37 38 38 25 39 39 40 41 42 41 42 42 25 43 43 24 44 44 120.5539 108.228 106.8588 111.1024 107.8657 100.2281 118.0068 114.7722 112.8381 122.6042 117.4168 119.979 119.917 119.6036 120.4793 121.4447 120.1045 118.4508 120.4773 119.917 119.6057 122.4294 118.5273 119.0433 111.3582 107.4273 108.5992 110.8425 109.276 109.2795 120.4764 119.6046 119.919 112.2222 112.0703 109.2332 110.2376 108.4526 104.2583 120.4839 119.9206 119.5955 120.1046 120.8434 119.0519 120.4784 120.4819 119.0397 119.9779 121.3266 118.6955 111.46 110.1359 110.1517 109.1137 109.1778 106.6754 119.9794 121.4809 118.5397 111.3026 110.152 111.2881 108.0358 107.9067 108.0269 119.9749 121.3385 118.6866 110.2676 111.002 111.004 108.0635 108.0773 108.3196 120.1051 119.9458 119.9492 120.101 119.9419 119.9571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 2 2 3 3 12 12 2 2 2 3 3 3 6 6 6 1 1 26 26 6 6 9 9 6 6 8 8 7 7 11 11 7 7 10 10 7 7 7 16 16 16 7 7 14 14 8 8 18 18 8 8 17 17 4 4 8 8 1 1 1 27 27 27 28 28 28 11 11 20 20 11 11 15 15 9 9 9 29 29 29 30 30 30 13 13 22 22 13 13 17 17 9 9 31 31 12 12 12 33 33 33 34 34 34 13 13 35 35 15 15 39 39 20 20 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 22 22 22 22 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 26 7 26 7 26 19 27 28 19 27 28 19 27 28 8 9 8 9 10 11 10 11 14 16 14 16 17 18 17 18 4 13 4 13 21 29 30 21 29 30 18 31 18 31 5 15 5 15 16 32 16 32 15 20 15 20 23 33 34 23 33 34 23 33 34 17 22 17 22 24 35 24 35 36 37 38 36 37 38 36 37 38 5 10 5 10 25 39 25 39 10 32 10 32 40 41 42 40 41 42 40 41 42 25 43 25 43 24 44 24 44 22 44 22 44 -117.2576 19.5957 17.2312 154.0845 131.046 -92.1007 67.247 -54.2983 -172.3823 -63.7309 174.7239 56.6398 -179.9973 58.4575 -59.6265 79.3967 -100.5751 -58.2454 121.7828 -179.9686 0.0153 0.0025 179.9865 -0.0142 179.994 -179.9868 0.0214 179.9457 -0.0258 -0.0381 179.9904 0.0107 -179.96 179.9945 0.0238 -89.9986 34.6722 149.6923 89.9933 -145.3359 -30.3158 -0.0219 179.8406 179.986 -0.1515 -179.9031 0.0367 0.0685 -179.9917 0.0253 -179.9543 -179.9464 0.074 -179.98 0.029 -0.0081 -179.9991 -179.1881 -57.9312 59.4632 -59.6516 61.6053 178.9996 60.8407 -177.9025 -60.5081 0.0074 179.9922 179.9983 -0.0169 -179.9835 -0.0066 0.0256 -179.9976 -58.9174 -178.7248 61.4883 175.4055 55.598 -64.1888 61.8433 -57.9642 -177.751 179.9187 -0.0211 -0.0661 179.9941 -0.0063 -179.9908 179.9786 -0.0059 -0.0014 179.9787 -179.8664 0.1137 179.9639 -60.3122 60.2214 58.1135 177.8373 -61.629 -58.1223 61.6015 -177.8648 -0.011 179.9864 -179.9886 0.0089 0.0209 -179.9829 -179.9942 0.002 -0.0122 179.9916 179.9903 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 264 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 15718 LenP2D= 48399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.19D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00314 0.00400 0.00450 0.00507 0.00557 0.01102 0.01247 0.01558 0.01650 0.01714 0.01812 0.01832 0.01876 0.02020 0.02113 0.02119 0.02120 0.02126 0.02129 0.02156 0.02159 0.02165 0.02180 0.02495 0.03048 0.03801 0.03896 0.04150 0.04200 0.04479 0.04553 0.05012 0.05395 0.05476 0.05530 0.05602 0.05649 0.05712 0.07772 0.07998 0.08438 0.08859 0.09433 0.11066 0.11241 0.11926 0.11941 0.12954 0.13749 0.15007 0.15670 0.15989 0.15997 0.16000 0.16000 0.16000 0.16002 0.16004 0.16008 0.16040 0.16072 0.16116 0.20995 0.21764 0.21920 0.22000 0.22210 0.22500 0.22595 0.23582 0.24263 0.24606 0.24852 0.24898 0.25010 0.25035 0.25477 0.25658 0.27221 0.29702 0.29910 0.30343 0.30686 0.33031 0.33319 0.33875 0.33909 0.34102 0.34123 0.34216 0.34258 0.34277 0.34283 0.34294 0.34299 0.34376 0.34781 0.34880 0.34956 0.35177 0.35194 0.35196 0.35210 0.35254 0.35319 0.37347 0.38367 0.40643 0.41754 0.41953 0.42766 0.44799 0.45261 0.45527 0.46026 0.46084 0.46181 0.46575 0.48465 0.50271 0.56814 0.64320 0.88086 0.93535 0.95653 RFO step: Lambda=-2.11576835D-07. 1 2 3 0.00125372 0.00000106 0.00000000 0.00000159 0.00000150 0.00000150 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 R45 R46 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 A81 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.07816 3.07999 3.75981 3.65121 2.43120 2.40575 2.67311 1.99795 2.73736 2.72045 2.70255 2.80975 2.87099 2.67148 2.82851 2.66621 2.81673 2.89038 2.08288 2.08129 2.69066 2.67871 2.93644 2.08506 2.08984 2.81681 2.67588 2.65959 2.07090 2.06751 2.92563 2.08945 2.08956 2.66247 2.06735 2.08785 2.08939 2.08526 2.66272 2.06823 2.08666 2.08894 2.08876 2.68090 2.06937 2.06947 2.09036 1.90932 1.87607 1.92718 1.90318 1.72071 2.04714 1.77176 1.90978 2.10246 2.08906 2.08969 2.08620 2.11703 2.07971 2.13773 2.06684 2.07660 2.13326 2.09332 2.05643 2.13023 2.07775 2.07506 1.91440 1.79880 1.80585 1.98910 1.99851 1.93672 2.11769 2.07703 2.08835 1.95981 1.92612 1.89371 1.92935 1.90382 1.84710 2.10185 2.09278 2.08855 2.13167 2.06599 2.08543 2.11373 2.11619 2.05310 2.09701 2.06240 2.12367 1.92351 1.91229 1.91531 1.91755 1.91987 1.87470 2.09691 2.06419 2.12208 1.93755 1.92466 1.93324 1.88245 1.88721 1.89728 2.09662 2.06248 2.12408 1.91969 1.94697 1.94418 1.88214 1.88181 1.88669 2.09694 2.09314 2.09311 2.09475 2.09509 2.09335 -1.93098 0.14845 0.40510 2.48453 2.39655 -1.80721 1.13732 -0.98726 -3.00619 -1.15362 3.00498 0.98606 3.11935 0.99476 -1.02416 1.93668 -1.27260 -0.06767 3.00624 3.13045 0.01293 0.05657 -3.06095 -0.05913 -3.13175 3.01528 -0.05734 3.10502 -0.01612 -0.06012 3.10192 0.11021 -3.04946 -3.00740 0.11611 -1.22307 0.93805 2.95445 1.84917 -2.27289 -0.25649 0.01858 -3.13821 -3.05651 0.06989 3.14030 -0.02087 -0.02133 3.10069 -0.02302 3.13396 3.13814 0.01193 3.03036 -0.09512 -0.09371 3.06399 -3.11979 -1.00780 1.04657 -1.11360 0.99839 3.05276 1.14261 -3.02859 -0.97422 0.01208 -3.12458 3.13746 0.00080 3.13135 -0.01228 0.00559 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0.00005 -0.00002 0.00004 -0.00005 -0.00006 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00012 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00009 -0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00037 -0.00035 -0.00048 -0.00046 -0.00049 -0.00047 0.00157 0.00147 0.00152 0.00164 0.00154 0.00159 0.00146 0.00136 0.00141 0.00012 0.00047 -0.00028 0.00008 0.00024 -0.00003 -0.00011 -0.00038 -0.00042 -0.00049 -0.00007 -0.00015 0.00037 0.00024 0.00064 0.00051 -0.00016 -0.00016 -0.00043 -0.00043 -0.00039 -0.00027 -0.00030 -0.00031 -0.00019 -0.00022 0.00029 0.00025 0.00022 0.00018 -0.00049 -0.00047 -0.00036 -0.00035 -0.00010 -0.00006 -0.00023 -0.00018 0.00008 0.00012 0.00008 0.00012 -0.00044 -0.00038 -0.00044 -0.00032 -0.00026 -0.00032 -0.00042 -0.00036 -0.00042 0.00008 0.00006 0.00003 0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00034 -0.00032 -0.00039 -0.00038 -0.00036 -0.00043 -0.00040 -0.00038 -0.00045 0.00012 0.00011 0.00014 0.00013 0.00000 -0.00001 -0.00002 -0.00003 -0.00017 -0.00022 -0.00013 -0.00017 -0.00008 -0.00008 -0.00010 -0.00015 -0.00015 -0.00017 -0.00012 -0.00012 -0.00014 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00020 0.00029 -0.00134 0.00025 -0.00006 -0.00004 0.00031 0.00029 -0.00009 -0.00008 0.00004 0.00018 0.00004 0.00006 0.00003 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00007 0.00010 0.00005 0.00012 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00003 0.00001 0.00005 0.00001 0.00003 0.00002 0.00000 0.00005 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00033 0.00031 0.00017 -0.00020 0.00000 0.00014 -0.00044 0.00040 -0.00042 -0.00009 -0.00003 0.00014 -0.00008 0.00006 0.00002 0.00008 -0.00008 0.00001 0.00004 0.00001 -0.00005 0.00006 -0.00001 -0.00005 -0.00001 -0.00002 -0.00007 0.00002 0.00001 0.00006 0.00002 -0.00003 0.00001 0.00021 -0.00021 -0.00006 0.00018 -0.00014 0.00001 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00006 0.00000 -0.00006 0.00000 0.00001 -0.00001 0.00007 0.00002 -0.00006 0.00000 0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00016 -0.00004 -0.00012 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00045 -0.00002 0.00010 -0.00037 0.00010 -0.00037 0.00151 0.00149 0.00147 0.00180 0.00179 0.00176 0.00196 0.00194 0.00192 -0.00074 -0.00024 -0.00067 -0.00016 0.00042 -0.00001 -0.00007 -0.00050 -0.00032 -0.00056 0.00017 -0.00007 0.00014 0.00009 0.00056 0.00051 0.00014 0.00005 -0.00028 -0.00038 0.00022 0.00045 0.00031 0.00046 0.00069 0.00055 0.00020 0.00016 -0.00004 -0.00007 -0.00048 -0.00042 -0.00043 -0.00037 0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00007 0.00011 -0.00019 -0.00014 -0.00023 -0.00021 -0.00015 -0.00024 -0.00010 -0.00005 -0.00013 0.00006 0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00041 -0.00032 -0.00047 -0.00041 -0.00033 -0.00048 -0.00045 -0.00036 -0.00051 0.00016 0.00011 0.00019 0.00013 0.00000 -0.00001 -0.00003 -0.00004 -0.00019 -0.00017 -0.00015 -0.00013 -0.00022 -0.00021 -0.00023 -0.00029 -0.00028 -0.00029 -0.00024 -0.00023 -0.00025 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 3.07836 3.08027 3.75847 3.65146 2.43115 2.40571 2.67342 1.99824 2.73726 2.72038 2.70259 2.80993 2.87103 2.67154 2.82854 2.66622 2.81677 2.89038 2.08290 2.08127 2.69069 2.67870 2.93638 2.08516 2.08990 2.81693 2.67587 2.65960 2.07092 2.06752 2.92568 2.08948 2.08956 2.66251 2.06735 2.08788 2.08942 2.08527 2.66277 2.06824 2.08667 2.08896 2.08878 2.68091 2.06938 2.06949 2.09003 1.90963 1.87624 1.92699 1.90318 1.72085 2.04670 1.77215 1.90936 2.10237 2.08903 2.08983 2.08612 2.11709 2.07974 2.13781 2.06676 2.07661 2.13330 2.09334 2.05638 2.13030 2.07774 2.07501 1.91439 1.79878 1.80578 1.98912 1.99852 1.93678 2.11771 2.07700 2.08836 1.96002 1.92591 1.89365 1.92953 1.90368 1.84711 2.10189 2.09278 2.08851 2.13166 2.06598 2.08544 2.11379 2.11619 2.05304 2.09702 2.06241 2.12366 1.92358 1.91231 1.91525 1.91754 1.91989 1.87465 2.09691 2.06422 2.12206 1.93751 1.92466 1.93340 1.88241 1.88709 1.89732 2.09662 2.06250 2.12407 1.91968 1.94696 1.94420 1.88215 1.88181 1.88667 2.09693 2.09313 2.09313 2.09475 2.09507 2.09337 -1.93053 0.14842 0.40520 2.48415 2.39665 -1.80758 1.13883 -0.98577 -3.00472 -1.15182 3.00677 0.98782 3.12130 0.99671 -1.02224 1.93594 -1.27283 -0.06834 3.00608 3.13088 0.01292 0.05650 -3.06146 -0.05945 -3.13231 3.01545 -0.05741 3.10516 -0.01603 -0.05957 3.10243 0.11035 -3.04941 -3.00769 0.11573 -1.22285 0.93849 2.95476 1.84964 -2.27221 -0.25594 0.01878 -3.13805 -3.05654 0.06981 3.13983 -0.02129 -0.02176 3.10031 -0.02297 3.13399 3.13813 0.01191 3.03034 -0.09511 -0.09363 3.06410 -3.11999 -1.00794 1.04634 -1.11381 0.99823 3.05252 1.14251 -3.02863 -0.97435 0.01214 -3.12454 3.13749 0.00080 3.13133 -0.01230 0.00560 -3.13803 -1.04615 -3.13134 1.05066 3.07771 0.99251 -1.10867 1.05362 -1.03157 -3.13275 -3.11573 0.04542 0.02097 -3.10107 -0.00607 3.13719 3.14040 0.00047 0.02186 -3.13565 -3.10433 0.02134 -3.13967 -1.05199 1.05803 1.03461 3.12229 -1.05088 -1.02558 1.06210 -3.11107 -0.00677 3.13413 3.13693 -0.00535 0.00494 -3.13617 -3.13838 0.00369 0.00149 -3.14059 -3.13941 0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000022 0.005098 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.740627e-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 R45 R46 1 1 1 1 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 25 2 3 6 12 11 17 7 26 8 9 10 11 14 16 17 18 13 19 27 28 15 20 21 29 30 17 22 18 31 32 23 33 34 24 35 36 37 38 25 39 40 41 42 25 43 44 1.6289 1.6299 1.9896 1.9321 1.2865 1.2731 1.4145 1.0573 1.4485 1.4396 1.4301 1.4869 1.5193 1.4137 1.4968 1.4109 1.4906 1.5295 1.1022 1.1014 1.4238 1.4175 1.5539 1.1034 1.1059 1.4906 1.416 1.4074 1.0959 1.0941 1.5482 1.1057 1.1057 1.4089 1.094 1.1048 1.1057 1.1035 1.4091 1.0945 1.1042 1.1054 1.1053 1.4187 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 A81 2 2 2 3 3 6 1 1 7 6 6 8 7 7 10 7 7 14 8 8 17 4 4 8 1 1 1 19 19 27 11 11 15 9 9 9 21 21 29 13 13 17 9 9 18 5 5 10 10 10 16 12 12 12 23 23 33 13 13 24 14 14 14 36 36 37 15 15 25 19 19 19 40 40 41 20 20 25 22 22 24 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 3 6 12 6 12 12 7 26 26 8 9 9 10 11 11 14 16 16 17 18 18 8 13 13 19 27 28 27 28 28 15 20 20 21 29 30 29 30 30 17 22 22 18 31 31 10 15 15 16 32 32 23 33 34 33 34 34 24 35 35 36 37 38 37 38 38 25 39 39 40 41 42 41 42 42 25 43 43 24 44 44 119.7689 109.3958 107.491 110.4195 109.0441 98.5892 117.2922 101.5143 109.4224 120.4622 119.6943 119.7303 119.5302 121.297 119.1587 122.483 118.4211 118.9803 122.2267 119.9386 117.8248 122.0534 119.0465 118.8921 109.687 103.0636 103.4678 113.9669 114.5065 110.9662 121.3347 119.0052 119.6537 112.2889 110.3587 108.5018 110.5434 109.081 105.8308 120.427 119.9072 119.6652 122.1356 118.3725 119.4862 121.1077 121.2488 117.6338 120.15 118.1668 121.677 110.2088 109.566 109.7393 109.8673 110.0003 107.4125 120.1441 118.2696 121.5862 111.0134 110.275 110.7663 107.8565 108.1292 108.7064 120.1275 118.1714 121.701 109.9899 111.553 111.3936 107.8387 107.8199 108.0996 120.1456 119.928 119.9264 120.0201 120.0399 119.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 2 2 3 3 12 12 2 2 2 3 3 3 6 6 6 1 1 26 26 6 6 9 9 6 6 8 8 7 7 11 11 7 7 10 10 7 7 7 16 16 16 7 7 14 14 8 8 18 18 8 8 17 17 4 4 8 8 1 1 1 27 27 27 28 28 28 11 11 20 20 11 11 15 15 9 9 9 29 29 29 30 30 30 13 13 22 22 13 13 17 17 9 9 31 31 12 12 12 33 33 33 34 34 34 13 13 35 35 15 15 39 39 20 20 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 22 22 22 22 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 26 7 26 7 26 19 27 28 19 27 28 19 27 28 8 9 8 9 10 11 10 11 14 16 14 16 17 18 17 18 4 13 4 13 21 29 30 21 29 30 18 31 18 31 5 15 5 15 16 32 16 32 15 20 15 20 23 33 34 23 33 34 23 33 34 17 22 17 22 24 35 24 35 36 37 38 36 37 38 36 37 38 5 10 5 10 25 39 25 39 10 32 10 32 40 41 42 40 41 42 40 41 42 25 43 25 43 24 44 24 44 22 44 22 -110.6368 8.5053 23.2107 142.3528 137.3122 -103.5457 65.1636 -56.566 -172.2418 -66.0975 172.1729 56.4971 178.7254 56.9958 -58.68 110.9636 -72.9144 -3.8771 172.2449 179.3618 0.7408 3.2412 -175.3798 -3.3879 -179.436 172.7628 -3.2853 177.9046 -0.9238 -3.4447 177.7269 6.3144 -174.7214 -172.3116 6.6526 -70.077 53.746 169.2775 105.9499 -130.2271 -14.6956 1.0644 -179.8064 -175.125 4.0042 179.9261 -1.1958 -1.2219 177.6562 -1.3187 179.5627 179.802 0.6834 173.6268 -5.4502 -5.3691 175.5539 -178.751 -57.743 59.9638 -63.8046 57.2034 174.9101 65.4667 -173.5253 -55.8185 0.6922 -179.0251 179.7633 0.0461 179.4132 -0.7035 0.3203 -179.7964 -59.9169 -179.3943 60.2253 176.3631 56.8857 -63.4947 60.3938 -59.0836 -179.464 -178.5273 2.5962 1.1907 -177.6858 -0.3474 179.7486 179.9331 0.0292 1.2634 -179.6496 -177.8563 1.2306 -179.8773 -60.2625 60.6337 59.295 178.9098 -60.194 -58.7477 60.8671 -178.2368 -0.3866 179.5737 179.734 -0.3056 0.2832 -179.6894 -179.8164 0.211 0.0844 -179.943 -179.876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.2725999999997 AuxInfo=1/0/N:23,21,19,14,25,24,22,20,16,18,12,9,15,13,10,8,7,17,11,6,5,4,2,3,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1,24.1/rA:44SO1O1O1O1NC3C3C3C3C3CC3CC3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s4s8;s1;s11;s9;s13;s9;s5s10s15;s10s16;s12;s13;s14;s15;s19;s20;s22s24;s6;s12;s12;s14;s14;s16;s18;s19;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451118 0.000000 1.449454 2.518950 0.000000 2.954021 2.548960 3.625293 0.000000 6.893262 7.363825 6.500256 5.343660 0.000000 1.718955 2.573140 2.617215 2.600258 6.065515 0.000000 2.707094 3.633878 2.941920 2.831382 4.768429 1.434491 0.000000 3.465808 4.020566 3.528905 2.370913 3.602934 2.486385 1.400019 0.000000 3.583976 4.768882 3.539911 4.224948 4.999252 2.418123 1.395161 2.420441 0.000000 4.711779 5.353868 4.485219 3.616899 2.348955 3.752945 2.420835 1.396489 2.793649 0.000000 3.524256 3.509174 3.822504 1.224437 4.119770 2.903690 2.487048 1.477190 3.769036 2.494989 0.000000 1.778956 2.601491 2.616812 4.537166 8.426438 2.684301 3.862196 4.952742 4.312113 6.147197 5.181995 0.000000 4.877138 4.679738 5.001682 2.325690 3.602936 4.380219 3.823867 2.546121 4.966562 2.903977 1.477161 6.589959 0.000000 3.808516 5.132510 3.881947 5.205246 6.460729 2.835778 2.521758 3.802237 1.495356 4.288669 5.008398 3.874292 6.321405 0.000000 5.828715 5.864929 5.716517 3.587357 2.348936 5.204636 4.303705 2.903884 5.158701 2.546098 2.494901 7.528892 1.396458 6.625348 0.000000 4.797215 5.934258 4.492324 5.029390 4.188712 3.705756 2.416278 2.793659 1.393450 2.420453 4.270808 5.641394 5.158775 2.482572 4.966551 0.000000 5.791415 6.182481 5.522252 4.118943 1.224766 4.981358 3.777741 2.494993 4.270831 1.477222 2.895004 7.371313 2.494989 5.765708 1.477156 3.769095 0.000000 5.263874 6.181012 4.897554 4.789423 2.794791 4.226461 2.793013 2.420866 2.416272 1.400056 3.777761 6.437019 4.303835 3.772345 3.823907 1.395152 2.487134 0.000000 2.728229 3.160979 3.144865 5.517029 9.493944 4.075566 5.178604 6.142058 5.624260 7.308246 6.231313 1.519668 7.535772 5.169357 8.512982 6.876517 8.446425 7.628396 0.000000 5.507192 4.940568 5.761825 2.757176 4.768401 5.239986 4.973026 3.823868 6.219503 4.303784 2.487024 7.199334 1.400006 7.494763 2.420820 6.524911 3.777711 5.703740 8.003529 0.000000 4.748307 5.898086 5.159384 5.817998 7.169439 3.475166 3.353992 4.578450 2.507313 5.066195 5.698191 4.581505 7.003693 1.525000 7.331857 3.313464 6.498016 4.544880 5.975695 8.130846 0.000000 7.120760 7.028908 6.965784 4.745964 2.794605 6.577479 5.703700 4.303781 6.524903 3.823875 3.777754 8.851299 2.420919 8.002706 1.400097 6.219524 2.486982 4.973072 9.768505 2.793114 8.690360 0.000000 4.104653 4.541074 4.548919 6.871830 10.817193 5.191538 6.328631 7.427064 6.583668 8.573803 7.605845 2.511623 8.958152 5.827970 9.929482 7.852150 9.791982 8.760850 1.519590 9.436976 6.416789 11.213854 0.000000 6.856348 6.275671 6.999027 4.151434 4.999215 6.601264 6.219525 4.966579 7.387020 5.158789 3.769037 8.568879 2.420458 8.730876 2.793684 7.517326 4.270799 6.524981 9.324419 1.395188 9.369111 2.416404 10.776607 0.000000 7.561468 7.201070 7.525395 4.967872 4.188634 7.173783 6.524975 5.158825 7.517359 4.966640 4.270871 9.308868 2.793750 8.953017 2.420543 7.387093 3.769054 6.219630 10.128902 2.416394 9.616509 1.395257 11.594952 1.393548 0.000000 2.344316 2.669681 3.480443 2.337047 6.328700 1.028963 2.064538 2.794997 3.130836 4.110367 2.864656 3.184145 4.286469 3.557647 5.239932 4.343352 5.199768 4.735817 4.566127 4.989008 3.830243 6.561933 5.611711 6.359572 7.036317 0.000000 2.351529 2.777723 3.517666 4.594157 8.838211 2.814601 4.169614 5.260778 4.701740 6.530945 5.374566 1.094745 6.796532 4.224159 7.821071 6.087020 7.741735 6.880522 2.166037 7.318071 4.584109 9.138350 2.767947 8.708123 9.527716 2.967884 0.000000 2.364201 3.511262 2.830957 5.098430 8.364027 2.841705 3.767997 5.018692 3.852489 6.064498 5.542930 1.089926 6.980165 3.116661 7.766072 5.138943 7.399365 6.114024 2.142638 7.756897 3.868705 9.129594 2.751717 9.117437 9.731042 3.508925 1.781666 0.000000 3.106183 4.473756 3.256732 5.058287 7.078193 2.534977 2.717705 4.084925 2.154341 4.816766 5.083182 2.870432 6.481251 1.087612 6.965645 3.337990 6.272433 4.518389 4.113307 7.539330 2.157775 8.358847 4.744134 8.837592 9.198051 3.339327 3.311452 2.040530 0.000000 4.573466 5.972092 4.354696 6.113396 6.736729 3.827498 3.362422 4.511318 2.127119 4.750803 5.813439 4.550197 7.045970 1.098382 7.201589 2.595847 6.196293 3.967696 5.668489 8.277836 2.142996 8.541552 6.229362 9.461234 9.577514 4.619876 5.034968 3.655950 1.725629 0.000000 5.623361 6.852695 5.243849 6.099369 4.839357 4.579505 3.406765 3.880584 2.162516 3.399481 5.357761 6.248837 6.214495 2.690335 5.925967 1.087020 4.630898 2.144982 7.444639 7.591095 3.377313 7.114743 8.285344 8.545964 8.339024 5.240880 6.715365 5.591587 3.649068 2.395958 0.000000 6.313533 7.226156 5.845304 5.752586 2.520494 5.312393 3.879418 3.414292 3.391527 2.173224 4.665214 7.476653 4.945305 4.623005 4.185848 2.140816 2.718239 1.086641 8.633989 6.328320 5.325979 5.116449 9.752654 6.973851 6.458743 5.807697 7.946486 7.106373 5.437493 4.637794 2.444768 0.000000 2.910377 2.807268 3.474566 5.335901 9.718039 4.390118 5.569321 6.362696 6.235438 7.601864 6.193492 2.158293 7.404459 5.965095 8.492809 7.493351 8.615563 8.101218 1.096274 7.683446 6.739289 9.676789 2.145213 8.972000 9.887461 4.718299 2.516545 3.054138 4.954838 6.557511 8.164759 9.126448 0.000000 2.923935 3.534363 2.798324 5.767521 9.286721 4.397399 5.268263 6.158261 5.617103 7.201136 6.333630 2.158415 7.568182 5.233046 8.438389 6.742206 8.306100 7.458098 1.096172 8.097003 6.260225 9.665396 2.145957 9.365236 10.080014 5.060423 3.072563 2.483865 4.209098 5.567598 7.265765 8.403029 1.758712 0.000000 5.186881 4.372245 5.634470 2.481634 5.736390 5.081747 5.119270 4.188440 6.461429 4.947495 2.720842 6.789717 2.174861 7.600622 3.415318 6.976374 4.666757 6.330627 7.512714 1.086731 8.193908 3.879553 8.912873 2.139231 3.390636 4.723302 6.817754 7.469298 7.512092 8.455829 8.061401 7.067785 7.078525 7.701541 0.000000 5.608945 6.736717 5.923747 6.310167 6.887398 4.209214 3.774045 4.790641 2.773317 5.006007 6.012907 5.620930 7.186926 2.176866 7.332291 3.129621 6.366539 4.296614 7.023910 8.384475 1.095238 8.632699 7.501224 9.537289 9.647220 4.505167 5.635214 4.918449 3.073175 2.505759 2.993260 4.913828 7.773995 7.256388 8.564679 0.000000 5.270231 6.442387 5.688804 6.689910 8.220641 4.216169 4.302904 5.593532 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7.450141 1.103473 8.449489 5.475883 8.771490 9.214878 3.458145 3.607858 2.767989 2.573006 3.103905 4.390714 5.946908 5.711551 5.236338 7.296956 1.788027 1.795198 0.000000 8.603666 8.608939 8.792078 5.807462 2.508412 7.384730 6.401779 4.978312 7.040002 4.174956 4.698859 10.246799 3.437922 8.556434 2.160154 6.453297 2.690822 5.093375 11.430088 3.925315 9.193643 1.094462 12.750522 3.452662 2.191810 7.053124 10.191276 10.319154 9.048280 8.968592 7.241404 4.927764 11.393046 11.528312 5.018813 8.971141 10.287962 9.020356 0.000000 5.026512 5.371394 5.434187 8.361189 12.383794 6.452186 7.595159 8.836868 7.764165 10.016004 9.110172 3.483988 10.505007 6.859070 11.505644 9.084580 11.331309 10.113874 2.187451 10.986709 6.888313 12.823583 1.104211 12.353191 13.211354 6.829812 3.860855 3.877702 5.887415 7.440750 9.419592 11.126867 2.520451 2.519004 10.374995 7.966478 6.479333 6.535841 13.605761 0.000000 4.602125 5.415626 4.997525 7.819742 11.546352 5.616519 6.680163 8.029552 6.670479 9.145394 8.476582 2.795844 9.942356 5.588171 10.858141 7.985383 10.540988 9.115830 2.208212 10.575048 5.379540 12.232906 1.105420 11.975472 12.742853 6.156528 3.225426 2.702989 4.746118 6.146869 8.240213 10.115278 3.115332 2.556733 10.050666 6.418311 4.846423 5.089979 12.960989 1.785799 0.000000 4.585757 4.906203 5.458913 7.316490 11.739081 5.593489 6.878545 8.066149 7.231265 9.342018 8.195397 2.796368 9.602712 6.435316 10.692233 8.626302 10.621595 9.578253 2.206131 10.008890 6.173273 12.003872 1.105324 11.393790 12.322426 5.831972 2.679392 3.252637 5.620137 7.202520 9.079395 10.639400 2.547966 3.115025 9.331863 7.189704 5.871978 5.585775 12.840666 1.785508 1.789659 0.000000 8.393403 7.692651 9.234023 4.867359 6.167033 7.435622 7.227661 5.982468 8.475454 6.257973 4.678197 9.812644 3.441413 9.816953 3.924613 8.617736 5.415175 7.641642 10.849851 2.173408 10.200258 3.439982 12.052012 1.095063 2.182171 6.585248 9.393702 10.272059 9.988105 10.617144 9.666432 8.048922 10.476935 11.276912 2.528332 10.276889 11.234251 9.579695 4.360318 12.836379 12.555426 11.839379 0.000000 9.449926 9.044649 9.950160 6.131346 4.927216 8.349585 7.717714 6.290919 8.685118 5.980455 5.418586 11.044597 3.928334 10.167103 3.440786 8.412546 4.686378 7.170650 12.157610 3.441100 10.690901 2.174774 13.451549 2.182363 1.095118 7.725299 10.799445 11.327291 10.513416 10.766403 9.333421 7.233080 11.921169 12.414796 4.359286 10.585722 11.782681 10.289967 2.532453 14.269504 13.828309 13.385183 2.511550 0.000000 0.3753743 0.1183626 0.0972405 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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 15400 LenP2D= 47012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.47D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 280 280 280 280 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1486.65727467857 -1486.89798881777 -0.240714139202 -1487.07579540486 -0.177806587088 -1485.52097819283 1.554817212029 -1487.24781593398 -1.726837741151 -1487.16312010162 0.084695832354 -1487.40982824039 -0.246708138763 -1487.42267801399 -0.012849773604 -1487.42458665414 -0.001908640153 -1487.42490821122 -0.000321557076 -1487.42493021277 -0.000022001553 -1487.42493178240 -0.000001569627 -1487.42479269255 0.000139089854 -1487.42479307708 -0.000000384539 -1487.42479293461 0.000000142474 -1487.42479324976 -0.000000315148 -1487.42479326693 -0.000000017170 -1487.42479326811 -0.000000001177 -1487.42479326834 -0.000000000232 -1487.42479326836 -0.000000000020 -1487.42479326833 0.000000000023 -1487.42479327 21 1.483926947060e+03 -8.304061707396e+03 2.924207892667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 2818572288 MDV= 1852199713 LenX= 1852199713 LenY= 1852111656 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.39659001e-01 -6.99706821e-01 1.06015889e+00 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.061541993 -0.053782209 0.087682372 0.042392077 0.166605007 0.047776770 0.035584242 -0.059761513 -0.168303496 -0.034037525 0.046012403 0.029289282 0.043095881 -0.049931447 -0.023742615 0.016066578 -0.045153987 0.031311043 -0.011083542 0.003093065 0.004342755 0.000502750 0.008256155 0.003946923 -0.019045217 -0.006198142 -0.003685060 0.007230410 -0.002932294 -0.001465160 0.035854463 -0.025238274 -0.015638455 -0.047229603 -0.003281468 0.007724709 -0.004169225 0.000520662 0.000320114 -0.006589746 -0.007132623 -0.008104710 0.003611128 -0.006492638 -0.002642094 0.012855736 -0.006568272 -0.003283141 -0.025482978 0.030291805 0.014088722 0.000057970 -0.011270993 -0.002815474 0.003165083 0.007713570 -0.005470204 -0.000930042 0.011744160 0.003889165 -0.002859819 -0.000372655 0.006468154 0.011577707 -0.002499547 -0.003016398 -0.004269814 -0.000745892 0.001195401 -0.001276161 0.011274167 0.003793260 0.011559519 -0.003170793 -0.003282340 -0.001377524 0.009063802 -0.006369580 0.001304858 0.000277556 0.005672344 0.001118806 -0.008514118 0.000261958 -0.002697774 0.009370440 0.001630512 0.000749034 -0.005833444 -0.003820209 -0.004286274 -0.004247823 -0.000918723 0.007785927 0.000493182 -0.001722931 0.003528070 0.005821588 0.001109956 0.002865043 -0.001906426 -0.005962807 -0.007788612 -0.000467263 0.001057677 0.003411103 -0.005256519 0.001505371 -0.006488699 -0.002207336 0.001900668 0.001259131 0.004304145 0.004220515 -0.001179799 -0.007238280 -0.001980985 -0.004088865 0.003603814 -0.003195648 -0.004047403 -0.006438276 -0.000762956 -0.002974507 0.001486783 0.006696628 0.001764254 0.005741956 0.001281817 0.006105351 0.000967972 -0.000983129 0.168303496 0.027669799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1487.53169493341 -1487.53205647922 -0.000361545807 -1487.53192555577 0.000130923451 -1487.53205806913 -0.000132513363 -1487.53206631571 -0.000008246575 -1487.53210321720 -0.000036901491 -1487.53209949956 0.000003717637 -1487.53210385908 -0.000004359517 -1487.53210371432 0.000000144758 -1487.53210388685 -0.000000172534 -1487.53210394360 -0.000000056748 -1487.53210394434 -0.000000000738 -1487.53210394449 -0.000000000153 -1487.53210394449 -0.000000000003 -1487.53210394451 -0.000000000012 -1487.53210394 15 1.481149229019e+03 -8.104569812675e+03 2.826266858825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 2818572288 MDV= 1852199713 LenX= 1852199713 LenY= 1852111656 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= 43956 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.51102 0.27457 0.50868 0.24049 0.50958 0.19852 0.50903 0.25597 0.51001 0.27484 0.50981 0.27242 0.51464 0.24338 0.51465 0.24344 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 44 S O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.950987 -0.522495 -0.533494 -0.260340 -0.192409 -0.577653 0.073609 0.111793 0.480269 0.294321 -0.103296 -0.550114 0.276004 -0.552845 0.271428 -0.439499 -0.241079 -0.427866 -0.314585 -0.370930 -0.695606 -0.372074 -0.666871 -0.226396 -0.224744 0.355586 0.273702 0.274271 0.244792 0.220087 0.246881 0.292949 0.241536 0.235992 0.294869 0.224256 0.214416 0.250835 0.291900 0.234996 0.215151 0.217774 0.241984 0.241908 0.00000 -8.66414227e-01 -1.70935870e-01 1.28771972e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2022 -0.4345 3.2731 3.9688 -115.9377 -151.8955 -166.0797 14.3244 -5.1738 4.1038 28.6999 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0.000007887 -0.000002645 0.000005118 0.000010515 0.000006298 -0.000001929 0.000006210 338.2725999999997 AuxInfo=1/0/N:23,21,19,14,25,24,22,20,16,18,12,9,15,13,10,8,7,17,11,6,5,4,2,3,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1,24.1/rA:44SO1O1O1O1NC3C3C3C3C3CC3CC3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s4s8;s1;s11;s9;s13;s9;s5s10s15;s10s16;s12;s13;s14;s15;s19;s20;s22s24;s6;s12;s12;s14;s14;s16;s18;s19;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000151617 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2725999999997 0 1 AuxInfo=1/0/N:23,21,19,14,25,24,22,20,16,18,12,9,15,13,10,8,7,17,11,6,5,4,2,3,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1,24.1/rA:44SO1O1O1O1NC3C3C3C3C3CC3CC3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s4s8;s1;s11;s9;s13;s9;s5s10s15;s10s16;s12;s13;s14;s15;s19;s20;s22s24;s6;s12;s12;s14;s14;s16;s18;s19;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31482.inp" -scrdir="/scratch/" chk=000151617-Freq.chk nprocshared=8 mem=21GB #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 000151617 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000180 0.000048 0.087726 0.025806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.705198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2309.6216353585 296 688 296 94 94 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 44 44 44 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 0 338.2725999999997 AuxInfo=1/0/N:23,21,19,14,25,24,22,20,16,18,12,9,15,13,10,8,7,17,11,6,5,4,2,3,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1,24.1/rA:44SO1O1O1O1NC3C3C3C3C3CC3CC3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s4s8;s1;s11;s9;s13;s9;s5s10s15;s10s16;s12;s13;s14;s15;s19;s20;s22s24;s6;s12;s12;s14;s14;s16;s18;s19;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628891 0.000000 1.629858 2.818868 0.000000 3.894630 3.711543 5.016362 0.000000 7.442380 7.893930 7.336373 5.507793 0.000000 1.989604 2.960460 2.979549 2.655951 6.169597 0.000000 2.922401 3.925479 3.266169 2.928627 4.901399 1.414547 0.000000 3.954229 4.520034 4.329475 2.428231 3.714690 2.485324 1.448547 0.000000 3.554200 4.879361 3.326980 4.359315 5.108608 2.467983 1.439602 2.497808 0.000000 5.137496 5.775199 5.163222 3.696527 2.414542 3.782786 2.487102 1.430128 2.868230 0.000000 4.303727 4.360660 5.059301 1.286538 4.226635 2.938554 2.558651 1.486856 3.867363 2.515571 0.000000 1.932137 2.877201 2.905972 5.092598 9.008867 2.973201 4.162548 5.396658 4.536013 6.614872 5.731183 0.000000 5.666065 5.517466 6.310363 2.395629 3.689504 4.423810 3.900103 2.563998 5.061199 2.908154 1.490551 7.177857 0.000000 3.586090 5.158399 3.221839 5.376899 6.577934 2.957650 2.594187 3.907311 1.519262 4.382974 5.145834 3.964648 6.453716 0.000000 6.541285 6.577314 6.899582 3.690192 2.410682 5.268020 4.400669 2.952988 5.259466 2.555751 2.540946 8.129694 1.423838 6.754854 0.000000 4.818614 6.032411 4.352710 5.127068 4.224824 3.744998 2.451165 2.831749 1.413686 2.442556 4.317418 5.925857 5.191586 2.527426 4.997797 0.000000 6.363343 6.739853 6.441999 4.236200 1.273071 5.047728 3.877942 2.562938 4.363827 1.496781 2.953941 7.929225 2.529601 5.877184 1.490593 3.793087 0.000000 5.482167 6.416143 5.159964 4.880101 2.817605 4.262965 2.848551 2.459658 2.468989 1.410899 3.811229 6.826983 4.318471 3.839757 3.833709 1.407392 2.490470 0.000000 2.839671 3.351700 3.394899 6.328944 10.225361 4.375108 5.493070 6.693045 5.777975 7.874285 6.990517 1.529523 8.380464 5.099726 9.342875 7.108374 9.165400 8.041863 0.000000 6.376406 5.895861 7.210361 2.807129 4.865651 5.295774 5.058906 3.852010 6.330694 4.325337 2.506011 7.811128 1.417510 7.648991 2.456377 6.575793 3.825024 5.735669 8.935170 0.000000 4.274273 5.791793 4.376905 5.626408 7.310118 3.296963 3.264439 4.530321 2.552165 5.122976 5.586157 4.087245 6.937860 1.553900 7.345928 3.518216 6.568333 4.708343 5.357178 8.046694 0.000000 7.865777 7.760804 8.211435 4.851496 2.855469 6.654555 5.815806 4.368661 6.641129 3.854846 3.832952 9.483740 2.458234 8.146299 1.416011 6.266847 2.513216 5.000927 10.663356 2.831184 8.733851 0.000000 4.251782 4.759776 4.822551 7.459916 11.508387 5.488941 6.660106 7.919980 6.854526 9.116342 8.208207 2.524339 9.633250 5.963450 10.631999 8.207468 10.445578 9.231218 1.548176 10.152148 5.892417 11.968941 0.000000 7.721197 7.185106 8.464743 4.214767 5.093953 6.669691 6.320754 5.012697 7.509584 5.191670 3.803960 9.205191 2.449536 8.893414 2.829560 7.576543 4.320130 6.564932 10.300680 1.408917 9.324065 2.449133 11.538130 0.000000 8.382268 8.025175 8.911088 5.061360 4.263674 7.254926 6.639947 5.221642 7.643705 5.003501 4.323521 9.962327 2.833224 9.112937 2.448148 7.445148 3.808556 6.257610 11.094859 2.450563 9.629686 1.409051 12.380932 1.418672 0.000000 2.432308 2.793165 3.685268 1.733569 6.191314 1.057268 2.028150 2.514239 3.343034 3.937483 2.382593 3.441871 3.834728 3.995972 4.894390 4.476426 4.976449 4.722078 4.781199 4.499023 4.214849 6.213780 5.884496 5.901612 6.636612 0.000000 2.431206 2.976863 3.763617 4.703879 9.138887 2.977330 4.336016 5.436427 4.946072 6.757798 5.536299 1.102215 6.964880 4.536719 8.037843 6.355535 7.992656 7.137961 2.218996 7.458355 4.391372 9.359248 2.853731 8.860861 9.723614 3.160827 0.000000 2.436676 3.745830 3.016624 5.444795 8.861272 3.000992 3.986359 5.357565 4.048104 6.454947 5.927964 1.101370 7.409332 3.187734 8.235746 5.418750 7.858768 6.471418 2.224851 8.190775 3.159557 9.630451 2.874427 9.584861 10.234419 3.715223 1.815664 0.000000 2.835525 4.456148 2.336369 5.425640 7.201292 2.843147 2.867297 4.266833 2.166088 4.933975 5.358756 3.132534 6.726712 1.103366 7.166684 3.309056 6.417205 4.543998 4.107499 7.828056 2.198939 8.566205 5.050602 9.118022 9.445660 3.890406 3.888762 2.418634 0.000000 4.481835 6.059937 3.782796 6.357187 6.801683 4.020906 3.473394 4.641218 2.144180 4.831467 5.993036 4.847966 7.203518 1.105899 7.328848 2.578554 6.283263 3.985091 5.814309 8.469406 2.182007 8.677094 6.623927 9.650897 9.743850 5.053504 5.521900 4.012062 1.762433 0.000000 5.528992 6.856751 4.845805 6.203023 4.867108 4.624628 3.440461 3.927419 2.161443 3.431592 5.412614 6.467327 6.255377 2.696504 5.962541 1.095874 4.657742 2.167949 7.563190 7.650118 3.671662 7.166616 8.578603 8.612716 8.402682 5.446515 6.996097 5.829389 3.536359 2.283218 0.000000 6.527018 7.434645 6.086806 5.821013 2.445301 5.356892 3.942429 3.439770 3.464582 2.155216 4.669581 7.887037 4.912574 4.715919 4.131394 2.189737 2.650488 1.094078 9.069855 6.310108 5.572981 5.073363 10.261641 6.954973 6.428783 5.792989 8.224543 7.500580 5.460715 4.668071 2.521515 0.000000 2.979583 2.910971 3.705151 6.221565 10.399834 4.663681 5.832462 6.874478 6.322768 8.109834 6.972217 2.166729 8.276691 5.860745 9.318634 7.636492 9.295173 8.430538 1.105689 8.683583 6.201906 10.574529 2.186980 10.012365 10.886450 4.861217 2.544414 3.117437 4.878097 6.626663 8.190094 9.465594 0.000000 3.003256 3.699366 2.982780 6.805836 10.183496 4.693934 5.600302 6.833290 5.678102 7.884805 7.300808 2.168992 8.667805 4.923215 9.508523 6.909343 9.204276 7.904903 1.105745 9.328661 5.421853 10.833226 2.188730 10.667421 11.358549 5.247175 3.116355 2.546431 3.845788 5.468886 7.254731 8.876128 1.782400 0.000000 6.037889 5.384413 7.069241 2.446578 5.815540 5.077516 5.140339 4.156643 6.516349 4.927051 2.680101 7.332126 2.162196 7.703019 3.437144 6.979808 4.689801 6.321207 8.405504 1.093994 8.008305 3.924912 9.559544 2.190096 3.452501 4.148213 6.872440 7.813537 7.776154 8.612590 8.073584 7.019289 8.080095 8.898194 0.000000 5.201851 6.666899 5.283833 5.958293 7.009544 3.944731 3.629930 4.663974 2.822864 5.025952 5.771983 5.142674 7.002850 2.206021 7.260441 3.412257 6.388185 4.499259 6.450755 8.164179 1.104842 8.596451 6.960446 9.365849 9.558388 4.770550 5.354703 4.245144 3.117847 2.536626 3.455803 5.239069 7.273981 6.522129 8.227292 0.000000 4.748420 6.301616 4.758968 6.568374 8.365429 4.123748 4.265301 5.589821 3.504867 6.191532 6.618701 4.166754 8.000879 2.197228 8.437478 4.428266 7.649691 5.700951 5.241107 9.078925 1.105660 9.830041 5.532734 10.378832 10.716966 5.049675 4.553309 3.104743 2.524757 2.517446 4.400817 6.519562 6.205247 5.256117 8.984547 1.786705 0.000000 3.849352 5.222570 4.362505 4.897919 7.376152 2.680818 3.015204 4.252656 2.820896 5.096946 5.063316 3.546924 6.468068 2.201855 7.060695 3.985411 6.491642 4.986386 4.956852 7.450141 1.103473 8.449489 5.475884 8.771490 9.214878 3.458145 3.607858 2.767989 2.573006 3.103905 4.390713 5.946907 5.711551 5.236338 7.296957 1.788027 1.795198 0.000000 8.603666 8.608939 8.792077 5.807462 2.508412 7.384730 6.401779 4.978313 7.040002 4.174956 4.698859 10.246798 3.437922 8.556433 2.160153 6.453297 2.690822 5.093375 11.430088 3.925315 9.193643 1.094462 12.750522 3.452662 2.191810 7.053124 10.191276 10.319154 9.048280 8.968592 7.241403 4.927765 11.393045 11.528312 5.018813 8.971141 10.287962 9.020355 0.000000 5.026512 5.371394 5.434187 8.361189 12.383793 6.452186 7.595159 8.836867 7.764165 10.016004 9.110171 3.483989 10.505006 6.859071 11.505644 9.084580 11.331309 10.113874 2.187451 10.986708 6.888313 12.823582 1.104211 12.353191 13.211353 6.829811 3.860855 3.877702 5.887415 7.440751 9.419592 11.126866 2.520451 2.519004 10.374995 7.966479 6.479333 6.535841 13.605761 0.000000 4.602125 5.415627 4.997526 7.819742 11.546352 5.616520 6.680164 8.029552 6.670480 9.145395 8.476582 2.795845 9.942356 5.588172 10.858142 7.985384 10.540988 9.115830 2.208212 10.575049 5.379540 12.232906 1.105420 11.975473 12.742853 6.156528 3.225426 2.702990 4.746119 6.146870 8.240213 10.115278 3.115332 2.556734 10.050667 6.418312 4.846423 5.089980 12.960990 1.785799 0.000000 4.585757 4.906203 5.458913 7.316489 11.739080 5.593489 6.878544 8.066148 7.231265 9.342018 8.195397 2.796368 9.602712 6.435315 10.692233 8.626302 10.621595 9.578252 2.206131 10.008889 6.173273 12.003871 1.105324 11.393790 12.322425 5.831972 2.679392 3.252637 5.620137 7.202520 9.079394 10.639399 2.547966 3.115025 9.331863 7.189704 5.871978 5.585775 12.840665 1.785508 1.789658 0.000000 8.393402 7.692651 9.234023 4.867359 6.167033 7.435622 7.227660 5.982468 8.475454 6.257972 4.678197 9.812643 3.441412 9.816952 3.924613 8.617736 5.415175 7.641642 10.849850 2.173408 10.200257 3.439982 12.052012 1.095062 2.182171 6.585248 9.393702 10.272059 9.988105 10.617144 9.666431 8.048922 10.476935 11.276912 2.528331 10.276889 11.234250 9.579694 4.360318 12.836378 12.555426 11.839378 0.000000 9.449925 9.044649 9.950159 6.131345 4.927216 8.349584 7.717713 6.290919 8.685118 5.980454 5.418586 11.044596 3.928334 10.167102 3.440786 8.412546 4.686378 7.170649 12.157609 3.441100 10.690901 2.174774 13.451549 2.182363 1.095117 7.725298 10.799445 11.327291 10.513416 10.766403 9.333420 7.233080 11.921168 12.414796 4.359285 10.585721 11.782680 10.289967 2.532452 14.269503 13.828309 13.385182 2.511550 0.000000 C19H19NO4S 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 0 338.2725999999997 AuxInfo=1/0/N:23,21,19,14,25,24,22,20,16,18,12,9,15,13,10,8,7,17,11,6,5,4,2,3,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1,24.1/rA:44SO1O1O1O1NC3C3C3C3C3CC3CC3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s4s8;s1;s11;s9;s13;s9;s5s10s15;s10s16;s12;s13;s14;s15;s19;s20;s22s24;s6;s12;s12;s14;s14;s16;s18;s19;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753743 0.1183626 0.0972405 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= 18528 NPrTT= 94109 LenC2= 15400 LenP2D= 47012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.47D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 280 280 280 280 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1486.73688049518 -1486.86404260342 -0.127162108244 -1485.14662609993 1.717416503490 -1486.88675788730 -1.740131787367 -1486.94069436018 -0.053936472882 -1487.34646730416 -0.405772943974 -1485.30390474246 2.042562561694 -1487.39615716098 -2.092252418518 -1487.41888341533 -0.022726254346 -1487.52987727307 -0.110993857743 -1487.52908515310 0.000792119974 -1487.53145077310 -0.002365620001 -1487.53206397984 -0.000613206747 -1487.53209069651 -0.000026716667 -1487.53209405585 -0.000003359340 -1487.53211125823 -0.000017202374 -1487.53211157529 -0.000000317069 -1487.53211153630 0.000000038998 -1487.53211170424 -0.000000167948 -1487.53211174580 -0.000000041553 -1487.53211174976 -0.000000003965 -1487.53211175060 -0.000000000842 -1487.53211175069 -0.000000000086 -1487.53211175072 -0.000000000033 -1487.53211175071 0.000000000013 -1487.53211175 25 1.481149145552e+03 -8.104569481002e+03 2.826266588341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471952. IVT= 286118 IEndB= 286118 NGot= 2818572288 MDV= 1852199225 LenX= 1852199225 LenY= 1852111168 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= 43956 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979199015. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 1.70D+03 2.49D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 4.98D+02 4.33D+00. 132 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.61D+00 1.61D-01. 132 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 8.06D-04 1.96D-03. 100 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.34D-07 3.16D-05. 18 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.61D-11 2.73D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 4.47D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 649 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.778 8.040 293.880 11.103 -16.629 146.980 851.442 -48.333 745.037 27.249 -82.806 318.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4347.700S Sat Sep 2 16:43:59 2017 -88.29147 -18.77687 -18.77346 -18.77144 -18.76623 -14.03351 -10.01144 -10.00275 -9.97527 -9.96298 -9.94819 -9.94291 -9.94286 -9.94164 -9.94089 -9.93404 -9.93360 -9.92983 -9.92956 -9.92951 -9.92796 -9.92544 -9.90925 -9.90807 -9.89347 -7.88317 -5.90329 -5.90146 -5.89984 -0.97428 -0.96856 -0.95934 -0.88354 -0.85463 -0.81170 -0.79298 -0.75497 -0.75003 -0.71946 -0.70750 -0.69589 -0.68012 -0.66852 -0.62659 -0.61167 -0.59658 -0.58989 -0.56688 -0.55287 -0.54243 -0.53184 -0.50237 -0.49373 -0.46782 -0.45920 -0.45405 -0.45012 -0.44192 -0.43218 -0.42629 -0.41903 -0.40763 -0.40449 -0.40032 -0.39905 -0.39528 -0.38853 -0.38310 -0.37997 -0.37202 -0.36669 -0.36468 -0.35775 -0.34849 -0.34590 -0.34033 -0.33534 -0.33146 -0.32245 -0.31880 -0.31643 -0.31581 -0.30559 -0.28187 -0.27690 -0.25717 -0.25071 -0.25001 -0.24813 -0.24553 -0.24080 -0.22965 -0.21951 -0.20954 -0.14834 -0.12397 -0.09093 -0.06388 -0.05319 -0.03881 -0.01651 -0.00499 0.00302 0.01031 0.05678 0.07790 0.07993 0.08990 0.09524 0.10116 0.10599 0.10869 0.11137 0.11765 0.12163 0.13172 0.13449 0.13627 0.14429 0.14691 0.15394 0.15670 0.15973 0.16202 0.17149 0.17187 0.17516 0.18068 0.18559 0.18763 0.19429 0.19703 0.20230 0.21161 0.21821 0.22034 0.23033 0.23368 0.23897 0.24056 0.25450 0.25547 0.25765 0.26321 0.26381 0.26934 0.27423 0.27794 0.28426 0.28802 0.29121 0.29780 0.30433 0.31220 0.31611 0.31831 0.32754 0.33269 0.33498 0.33990 0.34277 0.34907 0.35432 0.35624 0.36174 0.36515 0.36865 0.37447 0.37618 0.38101 0.38789 0.39475 0.40346 0.40416 0.41032 0.41545 0.41851 0.42869 0.43753 0.45233 0.46041 0.47339 0.47882 0.47954 0.48599 0.49734 0.50200 0.51437 0.52186 0.52532 0.54047 0.54304 0.55023 0.56015 0.56411 0.58710 0.59517 0.60074 0.61291 0.62114 0.62961 0.63711 0.63967 0.65772 0.66949 0.67505 0.69838 0.73499 0.73670 0.74975 0.76664 0.77073 0.78008 0.78778 0.80612 0.81059 0.82633 0.84944 0.85237 0.85989 0.87262 0.87798 0.89401 0.90160 0.91134 0.93312 0.93796 0.94995 0.95905 0.97692 0.98180 0.99218 0.99736 1.00641 1.01838 1.03848 1.04680 1.05809 1.06375 1.07174 1.08243 1.10230 1.10961 1.12043 1.13187 1.14172 1.14699 1.15164 1.16910 1.18208 1.19268 1.19999 1.21472 1.22066 1.24131 1.24854 1.26661 1.31015 1.34198 1.35944 1.41644 1.43186 1.46825 1.48288 1.56585 1.64443 1.71715 5.08866 5.11244 5.19305 7.33138 22.23779 22.42784 22.47502 22.49525 22.55543 22.56604 22.57345 22.58262 22.59015 22.61763 22.62883 22.64776 22.66996 22.69422 22.69573 22.71336 22.73248 22.77012 22.78748 31.52670 41.41125 41.43436 41.52278 41.55430 191.56054 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 44 S O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.951004 -0.522531 -0.533506 -0.260304 -0.192397 -0.577696 0.073626 0.111747 0.480232 0.294342 -0.103491 -0.550036 0.276101 -0.552670 0.271373 -0.439344 -0.241137 -0.427850 -0.314647 -0.370994 -0.695631 -0.371990 -0.666896 -0.226392 -0.224754 0.355592 0.273691 0.274257 0.244757 0.220055 0.246867 0.292964 0.241555 0.235996 0.294888 0.224254 0.214408 0.250823 0.291892 0.235003 0.215162 0.217779 0.241981 0.241918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C C C C C C C C C C C C 0.951004 -0.522531 -0.533506 -0.260304 -0.192397 -0.222104 0.073626 0.111747 0.480232 0.294342 -0.103491 -0.002089 0.276101 -0.087858 0.271373 -0.192477 -0.241137 -0.134886 0.162904 -0.076106 -0.006145 -0.080098 0.001048 0.015589 0.017164 0.00000 7.91468107e-01 1.41393858e-01 1.33830715e+00 4.48777833e+02 8.04014508e+00 2.93879655e+02 1.11026923e+01 -1.66290849e+01 1.46980138e+02 -9.5372 -7.1867 -4.2602 -0.0013 -0.0002 0.0007 12.0309 17.9567 29.4450 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1728 17.4757 29.1897 44.1418 62.5408 73.4346 81.8470 86.0618 92.1765 112.7971 130.7229 162.8363 166.1291 175.7680 195.6618 207.2140 221.8364 225.9048 236.7728 250.3659 259.3992 284.7554 300.4194 318.5621 361.7489 377.6445 379.6707 395.9701 409.5276 425.0037 444.9298 454.5121 466.9428 505.9391 529.3207 571.4657 577.4919 591.1585 611.7045 652.5280 671.9656 688.7456 723.9153 726.1349 759.3192 770.1639 783.9637 793.5775 806.5299 816.7398 847.5617 853.2156 878.0201 888.4283 901.8322 921.6977 940.2420 942.8341 985.5908 996.0584 997.8570 1001.8270 1016.0115 1032.7300 1036.7082 1042.2053 1063.1116 1070.4972 1081.3208 1099.6912 1106.4856 1166.1117 1171.4524 1191.9490 1201.5129 1210.4323 1228.5088 1236.8472 1251.2821 1258.5716 1284.0791 1290.1127 1308.8124 1316.0924 1335.3075 1341.9091 1379.1117 1386.6351 1391.7630 1397.6701 1408.8936 1410.5422 1439.0393 1454.7734 1471.5612 1472.6685 1476.5629 1478.0658 1489.1278 1489.7103 1501.9236 1525.3024 1540.4590 1567.5693 1580.2837 1598.4376 1610.5199 2983.0320 2983.4646 3005.8276 3007.4187 3029.0888 3048.9780 3057.3866 3058.6646 3078.6646 3085.9034 3087.6745 3095.4381 3134.4720 3138.8817 3139.6250 3154.1228 3165.5206 3166.1521 3174.6477 4.1303 5.0916 4.7568 3.0085 3.5756 2.3542 4.1978 5.4973 5.0562 5.7154 5.8882 9.3971 4.9724 6.5571 4.9575 1.9242 2.4651 1.1664 2.6143 3.1927 3.6349 4.0253 5.3072 5.3674 6.4977 6.4447 4.4780 7.4983 6.2327 3.6112 6.9860 5.7880 7.6614 5.3874 4.7175 5.7018 5.3044 5.0475 6.0682 6.7675 5.9884 4.5699 2.8252 4.4108 1.0976 3.2849 1.3789 5.0662 1.7407 13.1509 1.3751 2.0550 6.6851 1.6420 1.8386 3.5480 2.0356 2.9485 2.5005 2.4826 1.6776 1.4914 1.3738 1.5912 3.0796 1.6346 1.8358 1.4142 2.2836 1.7172 2.1877 1.5202 1.1152 2.7129 2.0753 1.4320 1.4368 1.2283 1.9400 1.8206 2.0969 1.1328 3.9126 1.6606 1.4099 2.7081 1.3415 2.9519 1.1841 3.8017 2.3018 1.3812 2.8300 3.4648 2.1672 1.1567 1.0412 1.0406 1.0804 1.0643 1.0975 5.0565 5.5100 6.6136 5.8502 7.5952 7.0134 1.0351 1.0355 1.0628 1.0598 1.0777 1.0562 1.0987 1.1021 1.0990 1.1023 1.0994 1.1009 1.0897 1.0865 1.1099 1.0905 1.0949 1.0950 1.0998 0.0003 0.0009 0.0024 0.0035 0.0082 0.0075 0.0166 0.0240 0.0253 0.0428 0.0593 0.1468 0.0809 0.1194 0.1118 0.0487 0.0715 0.0351 0.0864 0.1179 0.1441 0.1923 0.2822 0.3209 0.5010 0.5415 0.3803 0.6927 0.6159 0.3843 0.8148 0.7045 0.9842 0.8125 0.7788 1.0971 1.0423 1.0393 1.3378 1.6978 1.5932 1.2772 0.8723 1.3702 0.3729 1.1480 0.4993 1.8798 0.6671 5.1686 0.5820 0.8814 3.0365 0.7636 0.8810 1.7759 1.0603 1.5443 1.4311 1.4512 0.9842 0.8819 0.8355 0.9999 1.9501 1.0461 1.2225 0.9549 1.5732 1.2235 1.5781 1.2179 0.9017 2.2709 1.7652 1.2361 1.2776 1.1071 1.7896 1.6991 2.0371 1.1109 3.9488 1.6946 1.4811 2.8732 1.5033 3.3440 1.3514 4.3756 2.6920 1.6192 3.4528 4.3204 2.7651 1.4780 1.3375 1.3395 1.4115 1.3916 1.4587 6.9313 7.7037 9.5750 8.6077 11.4335 10.7179 5.4269 5.4304 5.6576 5.6475 5.8258 5.7848 6.0508 6.0750 6.1375 6.1849 6.1754 6.2151 6.3080 6.3070 6.4461 6.3919 6.4643 6.4675 6.5308 1.1931 0.7008 3.2756 0.7261 0.4120 0.2681 1.3533 5.0403 0.0685 0.6600 0.1096 10.2639 1.6259 0.5357 28.1728 9.1005 7.2593 0.1052 0.1170 2.5778 1.8460 5.2356 1.0127 0.7517 21.3141 12.5150 0.3403 11.1893 23.5055 11.8583 58.3622 45.7279 1.7868 46.5320 5.2330 2.3898 1.6911 0.5291 14.7809 21.0298 6.6713 6.5358 50.9368 11.6995 4.2887 14.1092 6.8586 17.1007 25.9739 61.5289 11.5284 13.2088 32.0632 17.6074 15.6974 55.7116 1.7635 18.6632 98.6824 15.2089 7.1863 4.6535 0.1462 55.1172 12.5044 47.7254 24.6892 34.2639 1.0198 4.7674 31.9989 13.2982 7.6436 0.4112 11.8316 0.1088 1.0292 7.6041 5.1631 49.0647 63.2879 7.6302 606.7726 24.7819 25.5174 110.0357 27.5505 36.5035 8.3908 27.1596 16.8698 9.8043 7.3134 14.2954 22.3108 12.0878 16.6327 5.7553 12.2434 5.9434 11.4875 24.4178 197.0356 17.8463 7.7554 8.8995 1.3086 26.3763 60.0856 28.8313 9.1657 263.2273 5.5819 3.4707 0.7330 32.4503 34.6512 33.3345 24.7828 14.2560 3.6631 4.1388 6.8983 5.7998 3.3541 27.5276 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.06 -0.04 -0.02 0.09 -0.10 0.06 0.10 0.00 0.05 0.02 -0.01 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