Gaussian 09 GINC-KIMIK2019 CBGUSER 000250966 EM64L-G09RevD.01 9-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 270.24169999999987 0 1 AuxInfo=1/0/N:14,15,11,12,9,10,20,18,19,7,8,16,17,5,6,13,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,18.1,19.1/rA:47SO1O1NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7;s8;s9;s10;s1;s11;s12;s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22737.inp" -scrdir="/scratch/" chk=000250966.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 000250966 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 2 3 4 13 5 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 14 33 34 15 35 36 16 17 37 38 39 40 41 42 18 43 19 44 20 45 20 46 47 1.4536 1.4507 1.7239 1.7346 1.4868 1.4853 1.5379 1.1188 1.1131 1.5374 1.1149 1.115 1.5325 1.1129 1.1093 1.5314 1.113 1.1132 1.5355 1.1081 1.1068 1.5357 1.1071 1.1071 1.5269 1.1074 1.1084 1.5268 1.1082 1.1077 1.3973 1.3984 1.0962 1.0956 1.0958 1.0958 1.0958 1.096 1.399 1.0948 1.3976 1.0967 1.3987 1.0888 1.3998 1.0888 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 2 2 2 3 3 4 1 1 5 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 14 14 33 10 10 10 15 15 35 1 1 16 11 11 11 37 37 38 12 12 12 40 40 41 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 13 4 13 13 5 6 6 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 17 17 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 20 45 45 20 46 46 19 47 47 118.8806 109.9993 108.3511 106.0427 109.8707 102.4511 115.7447 117.5472 116.2171 114.9636 107.188 108.2005 109.779 110.0273 106.2948 115.4807 108.0349 107.5084 109.577 110.1081 105.6543 110.9244 110.0121 110.3849 110.2425 109.8526 105.2804 111.1327 110.5951 109.6839 110.351 110.3333 104.5524 111.3383 109.8818 110.2081 109.6023 109.7548 105.9102 111.258 110.1813 110.1102 109.6777 109.6097 105.8609 111.6764 109.9499 109.7625 109.7825 109.7197 105.7799 111.7274 109.8176 109.8791 109.7998 109.7709 105.6679 119.9826 119.7219 120.2855 111.5706 111.7011 111.1305 107.4212 107.3368 107.4511 111.6738 111.6659 111.098 107.4417 107.3741 107.3551 119.8715 120.3036 119.8235 119.917 120.0326 120.0485 119.8593 119.9817 120.1583 119.8298 120.0391 120.1303 120.2341 119.8986 119.8671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 2 2 3 3 13 13 2 2 3 3 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 1 1 17 17 1 1 16 16 13 13 43 43 13 13 44 44 16 16 45 45 17 17 46 46 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 5 6 5 6 16 17 16 17 16 17 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 47 91.685 -51.8971 -38.067 178.351 -153.2609 63.1571 -169.4353 9.4159 -38.0619 140.7894 74.317 -106.8318 -69.4913 52.8331 167.0924 74.5837 -163.0918 -48.8326 65.5125 -171.4271 -57.8319 -77.8991 45.1612 158.7564 -177.6393 -55.3983 60.3587 61.4431 -176.3159 -60.5589 -55.2006 67.0404 -177.2026 -178.6972 -55.7718 59.0317 59.0621 -178.0125 -63.2091 -56.7345 66.1909 -179.0057 -179.9513 -58.3313 58.0116 57.9419 179.562 -64.0952 -57.6392 63.9809 -179.6763 179.472 -58.6615 57.7404 56.4063 178.2727 -65.3254 -58.634 63.2324 179.6343 -179.9413 -57.8189 58.1461 58.2762 -179.6014 -63.6364 -57.6422 64.4802 -179.5548 -179.8004 -57.7137 58.1068 58.0412 -179.8721 -64.0517 -57.778 64.3087 -179.8708 -60.0744 60.1794 -179.831 177.7071 -62.0392 57.9504 61.8629 -177.8834 -57.8938 -60.1216 60.2054 -179.9728 177.7815 -61.8915 57.9303 62.0334 -177.6396 -57.8178 179.4624 -0.1171 0.6177 -178.9618 -179.4423 0.0528 -0.5946 178.9005 -0.2772 -179.9801 179.3044 -0.3985 0.2305 179.898 -179.2645 0.403 -0.0845 -179.8825 179.6178 -0.1802 0.1078 179.9059 -179.5594 0.2387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 282 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 47 47 47 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= 15931 NPrTT= 78315 LenC2= 13783 LenP2D= 41801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00137 0.00238 0.00284 0.00295 0.00313 0.00322 0.00388 0.00411 0.00422 0.00685 0.00893 0.01447 0.01811 0.02096 0.02100 0.02104 0.02106 0.02107 0.02113 0.02115 0.02152 0.03474 0.03484 0.03490 0.03495 0.03619 0.03678 0.03824 0.04465 0.04796 0.04797 0.04813 0.04826 0.04848 0.04857 0.05221 0.05341 0.05493 0.05496 0.05552 0.05559 0.08036 0.08132 0.08344 0.08349 0.08384 0.08405 0.09649 0.10568 0.10697 0.11241 0.11993 0.12072 0.12217 0.12234 0.12252 0.12255 0.12580 0.13579 0.14063 0.15807 0.15913 0.15980 0.15999 0.15999 0.16000 0.16001 0.16005 0.16006 0.16009 0.16072 0.16404 0.20398 0.21053 0.21750 0.21876 0.21908 0.21917 0.21980 0.22001 0.22034 0.22387 0.22656 0.23362 0.24186 0.24641 0.25454 0.27789 0.28864 0.28972 0.29006 0.29268 0.29439 0.29589 0.29759 0.30077 0.31102 0.31948 0.32174 0.32286 0.32351 0.32434 0.32562 0.32676 0.32779 0.32800 0.32817 0.32863 0.32901 0.32916 0.32938 0.32985 0.33578 0.34063 0.34120 0.34135 0.34152 0.34164 0.34196 0.34278 0.34619 0.34770 0.34936 0.34955 0.35438 0.41752 0.41869 0.44468 0.45781 0.45968 0.46308 0.48985 0.54890 0.94654 RFO step: Lambda=-7.00168719D-09. 1 2 0.00108519 0.00000077 0.00000046 0.00000001 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 R47 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 A82 A83 A84 A85 A86 A87 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 D117 D118 D119 D120 3.09804 3.08096 3.52179 3.57820 2.81455 2.80924 2.92917 2.08866 2.09667 2.92889 2.09701 2.09542 2.92078 2.08847 2.09257 2.92228 2.09033 2.09224 2.92221 2.09720 2.09967 2.92097 2.09974 2.09844 2.91738 2.09597 2.09479 2.91785 2.09474 2.09598 2.65389 2.65212 2.09078 2.09130 2.08913 2.09122 2.09095 2.08908 2.67188 2.06782 2.67437 2.06972 2.67621 2.06924 2.67307 2.06924 2.07016 2.10090 1.98713 1.85456 1.82912 1.90374 1.75762 1.95918 1.97684 2.11502 2.07508 1.86378 1.82509 1.89057 1.92589 1.87353 2.08565 1.83370 1.86495 1.91660 1.90051 1.84802 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0.00031 0.00014 0.00015 0.00017 0.00006 0.00010 0.00011 0.00020 0.00024 0.00025 0.00022 0.00024 0.00021 0.00021 0.00024 0.00021 0.00019 0.00021 0.00018 0.00004 0.00007 0.00004 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00006 0.00005 0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00007 0.00007 0.00007 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00006 -0.00002 -0.00003 0.00005 -0.00007 0.00001 -0.00005 -0.00006 0.00003 0.00002 0.00007 0.00006 -0.00002 -0.00002 0.00005 -0.00001 0.00006 0.00000 -0.00006 0.00000 -0.00006 0.00000 0.00000 -0.00002 -0.00011 0.00005 -0.00008 -0.00008 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00001 -0.00001 0.00000 -0.00020 -0.00033 -0.00019 -0.00032 -0.00028 -0.00041 -0.00143 -0.00150 -0.00139 -0.00146 -0.00136 -0.00143 0.00026 0.00028 0.00035 0.00037 0.00039 0.00046 0.00052 0.00049 0.00053 0.00041 0.00038 0.00042 0.00030 0.00036 0.00028 0.00027 0.00033 0.00025 0.00026 0.00032 0.00024 -0.00015 -0.00012 -0.00014 -0.00018 -0.00014 -0.00017 -0.00016 -0.00012 -0.00015 -0.00021 -0.00019 -0.00019 -0.00019 -0.00017 -0.00017 -0.00022 -0.00020 -0.00020 -0.00025 -0.00026 -0.00026 -0.00028 -0.00029 -0.00029 -0.00027 -0.00029 -0.00029 -0.00039 -0.00038 -0.00039 -0.00041 -0.00040 -0.00042 -0.00040 -0.00039 -0.00040 -0.00007 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00067 -0.00067 -0.00069 -0.00067 -0.00067 -0.00069 -0.00066 -0.00065 -0.00067 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 -0.00005 -0.00017 0.00003 -0.00009 0.00006 0.00020 -0.00001 0.00013 -0.00005 -0.00006 0.00007 0.00007 0.00002 0.00003 -0.00013 -0.00011 0.00006 0.00000 0.00006 0.00000 -0.00004 0.00002 -0.00006 0.00000 3.09804 3.08094 3.52168 3.57825 2.81448 2.80916 2.92923 2.08866 2.09667 2.92889 2.09702 2.09541 2.92075 2.08847 2.09257 2.92228 2.09035 2.09224 2.92221 2.09720 2.09967 2.92096 2.09973 2.09843 2.91737 2.09597 2.09479 2.91785 2.09474 2.09598 2.65387 2.65211 2.09076 2.09129 2.08912 2.09122 2.09094 2.08908 2.67189 2.06782 2.67437 2.06972 2.67621 2.06924 2.67306 2.06923 2.07016 2.10093 1.98708 1.85449 1.82911 1.90382 1.75765 1.95919 1.97685 2.11508 2.07497 1.86384 1.82517 1.89061 1.92583 1.87355 2.08561 1.83377 1.86496 1.91656 1.90051 1.84803 1.93874 1.93610 1.89906 1.91436 1.90445 1.86952 1.94098 1.90484 1.92181 1.91662 1.90058 1.87795 1.96912 1.90826 1.91664 1.90431 1.90440 1.85776 1.96732 1.91926 1.90945 1.90437 1.90380 1.85627 1.97053 1.90580 1.90253 1.91315 1.91338 1.85482 1.97127 1.90291 1.90525 1.91419 1.91162 1.85495 2.06447 2.05282 2.16452 1.93650 1.93846 1.94516 1.87856 1.88100 1.88142 1.93818 1.93742 1.94561 1.87837 1.88099 1.88046 2.05139 2.10702 2.12470 2.05235 2.09500 2.13555 2.09735 2.08851 2.09731 2.09635 2.08878 2.09804 2.10426 2.08907 2.08981 1.74641 -0.72695 -0.58402 -3.05738 -2.55986 1.24997 -2.94084 0.14668 -0.65166 2.43586 1.26657 -1.92909 -1.07699 1.06606 3.04863 1.33662 -2.80352 -0.82095 1.37137 -2.75201 -0.79389 -1.03558 1.12422 3.08234 3.10691 -1.04221 1.01011 0.97720 3.11127 -1.11960 -1.06906 1.06501 3.11733 -3.01703 -0.89990 1.15781 1.14707 -3.01899 -0.96128 -0.86905 1.24808 -2.97740 -3.13369 -1.01129 1.02099 1.00286 3.12526 -1.12565 -1.04009 1.08231 3.11458 -3.10765 -0.97852 1.05415 1.06531 -3.08874 -1.05608 -0.98687 1.14226 -3.10826 3.14116 -1.00912 1.01031 1.01653 -3.13376 -1.11432 -1.00663 1.12627 -3.13748 -3.13142 -0.99877 1.02072 1.01425 -3.13629 -1.11679 -1.00683 1.12581 -3.13788 -1.04191 1.04684 -3.13820 3.11251 -1.08193 1.01622 1.08283 -3.11160 -1.01345 -1.04334 1.04560 -3.14105 3.11354 -1.08070 1.01583 1.08413 -3.11012 -1.01359 3.10116 -0.02774 0.01737 -3.11153 -3.10188 0.01481 -0.01774 3.09896 -0.00461 -3.14102 3.12415 -0.01226 0.00534 3.14034 -3.11073 0.02426 -0.00677 -3.13866 3.12962 -0.00228 0.00639 3.13828 -3.12857 0.00332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.006430 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.494624e-08 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 R47 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 2 3 4 13 5 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 14 33 34 15 35 36 16 17 37 38 39 40 41 42 18 43 19 44 20 45 20 46 47 1.6394 1.6304 1.8637 1.8935 1.4894 1.4866 1.5501 1.1053 1.1095 1.5499 1.1097 1.1088 1.5456 1.1052 1.1073 1.5464 1.1062 1.1072 1.5464 1.1098 1.1111 1.5457 1.1111 1.1104 1.5438 1.1091 1.1085 1.5441 1.1085 1.1091 1.4044 1.4034 1.1064 1.1067 1.1055 1.1066 1.1065 1.1055 1.4139 1.0942 1.4152 1.0953 1.4162 1.095 1.4145 1.095 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 2 2 2 3 3 4 1 1 5 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 14 14 33 10 10 10 15 15 35 1 1 16 11 11 11 37 37 38 12 12 12 40 40 41 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 13 4 13 13 5 6 6 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 17 17 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 20 45 45 20 46 46 19 47 47 120.3728 113.8541 106.2586 104.8009 109.0762 100.704 112.2529 113.2644 121.1815 118.8935 106.7868 104.5702 108.3218 110.3453 107.3456 119.4989 105.0631 106.8535 109.8132 108.8913 105.884 111.0777 110.9351 108.8105 109.6818 109.1165 107.1158 111.2088 109.139 110.1131 109.8134 108.8959 107.599 112.8235 109.3339 109.8147 109.1077 109.1146 106.4429 112.7193 109.9662 109.4027 109.1129 109.0792 106.3564 112.9019 109.1952 109.0067 109.6152 109.6293 106.2737 112.9455 109.0286 109.163 109.6752 109.5274 106.2804 118.2805 117.6247 124.0162 110.9525 111.0661 111.4498 107.6334 107.7729 107.7976 111.0495 111.0064 111.475 107.6229 107.7727 107.742 117.5375 120.7208 121.7375 117.5917 120.0363 122.3557 120.1692 119.663 120.1671 120.112 119.6784 120.2085 120.5651 119.6955 119.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 2 2 3 3 13 13 2 2 3 3 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 1 1 17 17 1 1 16 16 13 13 43 43 13 13 44 44 16 16 45 45 17 17 46 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 5 6 5 6 16 17 16 17 16 17 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 100.0733 -41.6326 -33.4509 -175.1568 -146.6528 71.6413 -168.4162 8.49 -37.2577 139.6484 72.6472 -110.4467 -61.7218 61.065 174.6534 76.5615 -160.6517 -47.0634 78.5444 -157.7067 -45.5168 -59.3581 64.3909 176.5808 177.9957 -59.7345 57.8592 55.9739 178.2437 -64.1626 -61.2675 61.0022 178.5959 -172.8544 -51.5538 66.3454 65.7324 -172.967 -55.0678 -49.7836 71.5169 -170.5838 -179.5351 -57.9319 58.5089 57.4707 179.074 -64.4852 -59.5804 62.0229 178.4637 -178.041 -56.0497 60.4132 61.0537 -176.955 -60.4921 -56.5277 65.4636 -178.0735 179.9975 -57.797 57.9091 58.2664 -179.5281 -63.822 -57.6529 64.5526 -179.7413 -179.4129 -57.2208 58.4876 58.1155 -179.6923 -63.984 -57.6838 64.5083 -179.7833 -59.6584 60.0179 -179.7661 178.372 -61.9516 58.2644 62.0796 -178.2441 -58.0281 -59.7831 59.9047 -179.9733 178.3881 -61.9241 58.1979 62.1116 -178.2006 -58.0786 177.6861 -1.5796 0.9934 -178.2723 -177.7286 0.837 -1.0158 177.5497 -0.2608 -179.9641 178.9969 -0.7063 0.3052 179.9263 -178.2247 1.3964 -0.3916 -179.8324 179.3101 -0.1307 0.3687 179.8093 -179.2503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 270.24169999999987 AuxInfo=1/0/N:14,15,11,12,9,10,20,18,19,7,8,16,17,5,6,13,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,18.1,19.1/rA:47SO1O1NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7;s8;s9;s10;s1;s11;s12;s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453633 0.000000 1.450713 2.500933 0.000000 1.723870 2.607458 2.541365 0.000000 2.721952 3.462060 2.910947 1.486830 0.000000 2.747012 3.136261 3.905664 1.485281 2.523472 0.000000 3.340562 3.475203 3.548682 2.550670 1.537909 3.244568 0.000000 3.342246 3.017496 4.603529 2.556264 3.284669 1.537423 3.287220 0.000000 4.723316 4.929094 4.612272 3.883331 2.529237 4.585941 1.532475 4.656984 0.000000 4.715833 4.345160 6.048104 3.887439 4.639161 2.531088 4.665719 1.531373 5.896037 0.000000 5.703846 5.557462 5.642953 5.082365 3.897457 5.627061 2.533529 5.310340 1.535514 6.443949 0.000000 5.679910 4.954274 6.994777 5.086092 5.692939 3.897672 5.341769 2.531548 6.476652 1.535685 6.678928 0.000000 1.734608 2.590297 2.612296 2.696299 4.030148 3.216173 4.926988 4.040947 6.316901 5.051840 7.377429 6.153269 0.000000 7.076003 7.032806 6.850439 6.387866 5.063286 6.967892 3.893877 6.740638 2.534048 7.801200 1.526940 8.020671 8.743021 0.000000 7.050666 6.377220 8.407842 6.392480 7.039933 5.065913 6.773693 3.892566 7.836591 2.534865 8.018064 1.526833 7.311377 9.279765 0.000000 2.717289 3.873839 3.047512 3.326027 4.495758 3.968327 5.668827 5.101012 6.905438 6.046982 8.129003 7.292990 1.397267 9.383061 8.376356 0.000000 2.714714 2.898114 3.799510 3.651044 5.077178 3.692470 5.774023 4.149285 7.256574 4.857735 8.169518 5.788733 1.398407 9.613524 6.802870 2.424600 0.000000 4.017667 5.003209 4.405862 4.571624 5.806430 4.939075 7.005939 6.046836 8.261631 6.754077 9.492534 8.006411 2.420109 10.755994 8.921967 1.399045 2.799337 0.000000 4.015090 4.290826 4.955360 4.812789 6.266979 4.719707 7.090439 5.267621 8.556530 5.712790 9.526192 6.663640 2.420412 10.956671 7.462997 2.800147 1.397613 2.426474 0.000000 4.525916 5.167859 5.197906 5.188328 6.573298 5.256195 7.622954 6.115091 8.998286 6.604519 10.118640 7.724975 2.791367 11.473135 8.504890 2.421240 2.420559 1.398747 1.399809 0.000000 2.851956 3.827176 2.472488 2.108427 1.118786 3.429552 2.186622 4.303919 2.790492 5.693848 4.210604 6.756359 4.134051 5.212058 8.121745 4.362292 5.359818 5.711430 6.505028 6.650279 0.000000 3.661023 4.437041 3.901586 2.117399 1.113061 2.691091 2.185527 3.583325 2.741728 4.694166 4.179671 5.840789 4.719798 5.161151 7.053779 5.019003 5.740517 6.225057 6.819943 7.026515 1.785885 0.000000 3.683617 4.193211 4.651821 2.115255 2.663734 1.114867 3.482613 2.180653 4.564414 2.769068 5.685493 4.197689 4.120329 6.886796 5.194999 4.624322 4.669627 5.527062 5.564738 5.941863 3.603909 2.349867 0.000000 2.930886 3.395232 4.184101 2.108513 3.419415 1.115028 4.282000 2.187616 5.650155 2.758794 6.712240 4.188882 2.748118 8.063771 5.177816 3.420570 3.002732 4.153447 3.816325 4.319451 4.153634 3.586773 1.776817 0.000000 3.706226 3.553881 4.273658 2.791583 2.185182 2.947092 1.112862 2.564305 2.183365 3.795707 2.771706 4.333955 5.160237 4.193943 5.744487 6.046168 5.785337 7.302975 7.087478 7.754212 3.110741 2.573638 3.151674 4.030777 0.000000 2.996152 2.873262 3.085804 2.832581 2.187287 3.683329 1.109310 3.567953 2.175703 5.035817 2.761783 5.567403 4.707957 4.184961 7.069854 5.570779 5.497729 6.929186 6.869487 7.486692 2.533136 3.108442 4.193785 4.599523 1.766273 0.000000 2.967044 2.230427 4.291181 2.811744 3.687153 2.192328 3.554593 1.113008 5.021074 2.183893 5.546360 2.758867 3.673455 7.048346 4.184923 4.923292 3.591829 5.863485 4.798723 5.808948 4.563020 4.254651 3.110929 2.578309 2.961487 3.482692 0.000000 3.722091 3.342816 4.762972 2.821275 3.020428 2.180809 2.585881 1.113230 3.804245 2.183835 4.303279 2.776382 4.778479 5.715005 4.198576 5.810059 5.055767 6.883718 6.258940 7.074976 4.087137 3.291218 2.536752 3.108068 1.640686 2.979016 1.760886 0.000000 4.828743 5.224885 4.381829 4.172027 2.760820 5.145568 2.175172 5.431219 1.108099 6.760009 2.174250 7.432859 6.412900 2.766328 8.822539 6.845422 7.488261 8.221447 8.763318 9.083548 2.556511 3.053688 5.162884 6.132521 3.100997 2.539018 5.712684 4.696484 0.000000 5.307025 5.636728 5.292630 4.151607 2.762775 4.655040 2.178338 4.839518 1.106760 5.902373 2.175209 6.567393 6.761392 2.763150 7.807979 7.246349 7.712307 8.548164 8.945985 9.315563 3.131924 2.508289 4.365279 5.727203 2.551590 3.096088 5.419553 3.990507 1.767821 0.000000 5.320352 5.161865 6.561448 4.176654 4.729148 2.770435 4.846799 2.177304 5.894156 1.107129 6.508947 2.174644 5.670575 7.743992 2.766305 6.497732 5.631891 7.194058 6.421941 7.157462 5.812727 4.521280 2.543291 3.085445 3.968450 5.430655 3.102971 2.546195 6.788102 5.692865 0.000000 4.813043 4.521038 6.218806 4.157268 5.172847 2.761978 5.427831 2.176410 6.747216 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1.630374 2.837025 0.000000 1.863650 2.938033 2.771953 0.000000 2.791739 3.797836 2.974608 1.489398 0.000000 2.805647 3.278426 4.106263 1.486584 2.592481 0.000000 3.356592 3.800807 3.416858 2.617626 1.550051 3.421299 0.000000 3.570580 3.355030 4.895693 2.623202 3.288935 1.549901 3.436846 0.000000 4.720983 5.258428 4.380339 3.939932 2.552406 4.793864 1.545610 4.810456 0.000000 4.814537 4.423703 6.278218 3.940483 4.741727 2.554938 4.951406 1.546403 6.256180 0.000000 5.706843 5.882818 5.356270 5.187138 3.943569 5.901107 2.575722 5.573947 1.546365 6.944366 0.000000 5.917003 5.206796 7.319878 5.189642 5.771808 3.943425 5.608034 2.574282 6.790956 1.545712 7.168048 0.000000 1.893502 2.830412 2.874258 2.892992 4.167930 3.402973 5.097229 4.496672 6.431004 5.330154 7.538978 6.630305 0.000000 7.085727 7.377145 6.544111 6.496300 5.127643 7.260828 3.955758 7.000883 2.575395 8.334184 1.543813 8.523693 8.878674 0.000000 7.212673 6.478274 8.695176 6.497314 7.185572 5.130442 7.126161 3.955653 8.292388 2.575706 8.669495 1.544060 7.663910 9.987147 0.000000 2.842078 4.114329 3.229402 3.459934 4.536344 4.164167 5.705976 5.494594 6.850463 6.341474 8.104596 7.741834 1.404376 9.310226 8.750253 0.000000 2.831851 3.028449 4.038459 3.852901 5.245709 3.898423 6.022322 4.718188 7.463485 5.213417 8.453269 6.416498 1.403444 9.874461 7.256108 2.479343 0.000000 4.154895 5.227181 4.590188 4.725618 5.871244 5.184578 7.086684 6.520650 8.239576 7.136541 9.511204 8.568259 2.409861 10.712495 9.403950 1.413900 2.844701 0.000000 4.149482 4.432458 5.187986 5.019257 6.431740 4.976506 7.342970 5.888055 8.752918 6.165700 9.808864 7.404147 2.410882 11.203577 8.045517 2.846081 1.415216 2.458424 0.000000 4.667672 5.352507 5.409036 5.373231 6.691317 5.525022 7.797763 6.685092 9.089211 7.054849 10.276360 8.414038 2.774983 11.577163 9.080863 2.453018 2.452011 1.416191 1.414528 0.000000 2.941219 4.219411 2.552426 2.095425 1.105271 3.453177 2.168272 4.327317 2.739759 5.770295 4.188296 6.847459 4.196075 5.194152 8.252868 4.286729 5.448268 5.636858 6.557572 6.632761 0.000000 3.733425 4.715827 4.014585 2.068994 1.109508 2.711535 2.197619 3.419015 2.815676 4.697863 4.258097 5.744865 4.860701 5.278481 7.075976 5.103579 5.897516 6.335674 6.986823 7.170790 1.784332 0.000000 3.712151 4.371385 4.830500 2.073346 2.841518 1.109687 3.864281 2.190785 5.017590 2.847581 6.232802 4.262090 4.113667 7.464359 5.306148 4.594231 4.674843 5.508157 5.575818 5.937365 3.662516 2.517293 0.000000 2.825605 3.211096 4.308411 2.096497 3.478764 1.108847 4.362633 2.178213 5.789145 2.705306 6.882762 4.180070 2.817280 8.274789 5.165218 3.662457 3.031158 4.484308 3.990842 4.616876 4.171304 3.692235 1.770447 0.000000 3.779271 3.862373 4.217488 2.917042 2.201876 3.224348 1.105172 2.776410 2.181954 4.196049 2.803177 4.657339 5.462717 4.244819 6.182000 6.237482 6.188728 7.565031 7.526502 8.124336 3.096203 2.557084 3.673920 4.213454 0.000000 2.926795 3.173988 2.816899 2.871348 2.176180 3.803117 1.107341 3.790551 2.176264 5.317371 2.811845 5.928049 4.799328 4.247058 7.459334 5.511763 5.677517 6.909347 7.042587 7.567375 2.514752 3.101339 4.477507 4.562160 1.779873 0.000000 3.193376 2.535542 4.526728 2.842266 3.519454 2.179442 3.369971 1.106157 4.830652 2.185079 5.410383 2.832233 4.309768 6.918198 4.262265 5.478927 4.431183 6.550367 5.711899 6.644835 4.471765 3.951821 3.096079 2.580243 2.743887 3.402413 0.000000 4.147936 4.036860 5.222664 2.960597 3.105646 2.192755 2.983803 1.107163 4.142900 2.173962 4.826022 2.782508 5.315966 6.178078 4.229444 6.208188 5.704469 7.321243 6.904018 7.620866 4.208572 3.049566 2.499786 3.094510 2.127001 3.570537 1.786050 0.000000 4.775679 5.539208 4.073385 4.179604 2.771917 5.283570 2.180900 5.555234 1.109790 7.048936 2.178628 7.714099 6.406121 2.802781 9.218492 6.643678 7.562733 8.027514 8.798269 8.997606 2.495114 3.142389 5.502557 6.197363 3.095323 2.518339 5.544266 5.017668 0.000000 5.347699 5.977273 5.143951 4.211059 2.784598 4.888266 2.188086 4.933915 1.111097 6.261580 2.179687 6.807195 6.920132 2.798567 8.239136 7.253003 7.961414 8.593674 9.195644 9.470768 3.064725 2.589314 4.869189 5.950922 2.550103 3.097530 5.186017 4.131972 1.778832 0.000000 5.397809 5.279536 6.804602 4.220098 4.950759 2.770520 5.358418 2.190760 6.541399 1.111132 7.349280 2.179119 5.767261 8.643171 2.802601 6.595060 5.741566 7.314358 6.562626 7.294945 5.963837 4.665166 2.611012 2.966119 4.646152 5.897320 3.104469 2.549056 7.320825 6.366185 0.000000 4.732888 4.252879 6.311051 4.168986 5.235687 2.796598 5.576164 2.182973 6.987156 1.110445 7.721447 2.178171 4.909441 9.162729 2.798398 5.974420 4.535306 6.611928 5.359907 6.339746 6.173844 5.315821 3.227650 2.486539 4.940486 5.789723 2.520214 3.091549 7.689286 7.086949 1.778380 0.000000 5.964794 5.923599 5.900530 5.340581 4.237926 5.783767 2.799849 5.187443 2.179282 6.421638 1.109140 6.445885 7.789489 2.182476 7.905811 8.485514 8.571510 9.870848 9.945570 10.524510 4.732725 4.447459 6.109626 6.784571 2.571215 3.139196 5.041088 4.341933 3.092927 2.535626 6.839934 7.270631 0.000000 5.464061 5.490672 5.000277 5.318468 4.230118 6.124444 2.797522 5.786161 2.176371 7.195870 1.108515 7.402555 7.341792 2.182190 8.926839 7.974245 8.208960 9.385228 9.585189 10.105220 4.384908 4.788624 6.626226 7.005501 3.117009 2.577581 5.416039 5.195257 2.526725 3.091874 7.738878 7.864132 1.774281 0.000000 5.710882 4.730974 7.087934 5.310238 5.900802 4.238180 5.548545 2.790362 6.780950 2.176063 7.007691 1.108488 6.533008 8.420444 2.182980 7.759821 6.242877 8.626280 7.305120 8.422351 6.938316 6.069198 4.796751 4.423136 4.609897 5.672465 2.594559 3.086689 7.688111 6.965952 3.091586 2.531050 6.286841 7.085857 0.000000 6.278207 5.675812 7.537020 5.357007 5.657894 4.226440 5.338944 2.802737 6.330618 2.178294 6.605293 1.109146 7.203240 7.861970 2.181563 8.250915 7.168811 9.178413 8.228790 9.164158 6.760304 5.516953 4.411099 4.712744 4.302718 5.790649 3.170495 2.552661 7.329208 6.241469 2.530671 3.092481 5.793351 6.955861 1.774342 0.000000 7.157725 7.610566 6.378288 6.681936 5.278776 7.628409 4.278785 7.562783 2.840340 8.973761 2.197509 9.300133 8.897551 1.106391 10.792013 9.197647 9.985096 10.588920 11.275308 11.543207 5.109531 5.497605 7.834534 8.601054 4.808506 4.464103 7.463085 6.824658 2.614633 3.158032 9.277162 9.739118 3.108317 2.547945 9.189321 8.708171 0.000000 7.551815 7.932747 7.112923 6.702284 5.287734 7.358418 4.282683 7.114354 2.845009 8.363689 2.199155 8.554930 9.275365 1.106668 9.959993 9.649787 10.289645 11.027097 11.587762 11.917014 5.415557 5.203866 7.402412 8.423433 4.473916 4.814584 7.195894 6.197626 3.170789 2.614594 8.538814 9.265492 2.549053 3.109117 8.585815 7.806307 1.786232 0.000000 7.843281 7.955491 7.323401 7.373420 6.070699 8.073117 4.773021 7.658073 3.538506 8.937112 2.203128 8.961729 9.685392 1.105519 10.400221 10.199968 10.611407 11.610615 11.972002 12.421808 6.187044 6.268419 8.337873 9.072964 4.930247 4.936097 7.485838 6.823867 3.817110 3.816210 9.310132 9.774646 2.530563 2.528982 8.775124 8.264307 1.786892 1.787398 0.000000 7.650821 7.121359 9.118644 6.709894 7.362052 5.281813 7.446071 4.284886 8.538806 2.843530 9.020659 2.199134 8.012705 10.268642 1.106628 8.976328 7.680416 9.580034 8.389402 9.306818 8.426875 7.091721 5.225427 5.347683 6.524688 7.913490 4.829717 4.466236 9.459181 8.348181 2.616972 3.161080 8.269365 9.393219 3.109546 2.548729 11.070279 10.129453 10.741239 0.000000 7.191968 6.390670 8.751045 6.674997 7.553810 5.293982 7.600331 4.278636 8.881400 2.843756 9.322069 2.198479 7.414949 10.705771 1.106482 8.527371 6.821240 9.052337 7.482449 8.575777 8.573690 7.534422 5.559770 5.095661 6.733782 7.828365 4.471850 4.794995 9.743380 8.907798 3.168129 2.613057 8.624985 9.491268 2.548687 3.108218 11.456084 10.746321 11.141985 1.786154 0.000000 8.030079 7.167365 9.468471 7.375594 7.958615 6.072393 7.723555 4.772287 8.809045 3.538733 9.011768 2.203647 8.598159 10.283743 1.105496 9.733298 8.172149 10.422771 8.996042 10.083390 9.041848 7.866103 6.282479 6.171035 6.714505 8.027613 4.955640 4.910314 9.788479 8.766451 3.818073 3.815017 8.158062 9.253017 2.531343 2.528635 11.154546 10.259809 10.591094 1.787064 1.786596 0.000000 2.951588 4.466910 2.865561 3.331762 4.094294 4.327071 5.331232 5.712531 6.290311 6.727587 7.609100 8.126055 2.177094 8.699108 9.234927 1.094246 3.461208 2.196402 3.939937 3.455457 3.618735 4.638736 4.643907 4.088210 6.012421 5.198176 5.754887 6.259193 5.950642 6.664827 6.922724 6.526183 8.099235 7.524469 8.180133 8.504688 8.495825 9.014758 9.632676 9.419258 9.128573 10.205903 0.000000 2.922221 2.505883 4.290180 4.011939 5.371448 3.868241 5.900442 4.326625 7.403250 4.737200 8.236522 5.758590 2.169801 9.718035 6.589809 3.457221 1.095250 3.939059 2.204873 3.459198 5.729333 6.064252 4.784616 3.053100 5.915413 5.490115 3.857341 5.350727 7.624955 7.949321 5.433403 4.015243 8.246597 7.942147 5.447572 6.564155 9.921277 10.170562 10.371251 7.139638 6.124218 7.430925 4.342993 0.000000 5.016633 6.216619 5.219505 5.440106 6.445734 5.980547 7.745539 7.396871 8.775057 8.029618 10.109463 9.499299 3.407684 11.217822 10.325855 2.174981 3.939662 1.094995 3.449488 2.182466 6.080353 6.828135 6.165578 5.356031 8.302142 7.621568 7.499695 8.131570 8.464150 9.073078 8.113119 7.550627 10.539844 10.022519 9.614995 10.065651 11.015453 11.493899 12.157137 10.432154 9.998695 11.365038 2.531528 5.033937 0.000000 5.007819 5.004267 6.130379 5.886859 7.331311 5.658589 8.156441 6.388152 9.614068 6.450194 10.600126 7.570242 3.408432 12.036292 8.040517 3.941039 2.176330 3.450028 1.094993 2.181410 7.539287 7.872503 6.272227 4.613054 8.239082 7.833524 6.166986 7.456909 9.725610 10.063161 6.881238 5.520002 10.662520 10.351061 7.427764 8.487705 12.160936 12.431340 12.761622 8.423030 7.349242 8.950073 5.034852 2.543769 4.353122 0.000000 5.763045 6.406154 6.464006 6.419206 7.735044 6.499904 8.876518 7.654833 10.155739 7.902653 11.361981 9.254215 3.870466 12.651463 9.802150 3.442701 3.442429 2.177795 2.176749 1.095484 7.658175 8.162880 6.836100 5.553476 9.193664 8.661320 7.648367 8.607818 10.047492 10.508988 8.083481 7.126919 11.609490 11.197652 9.291990 10.045025 12.602775 12.975117 13.506320 9.985932 9.226358 10.811255 4.361102 4.367469 2.509148 2.508862 0.000000 0.2890245 0.1808546 0.1223352 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= 250 250 250 250 250 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 78315 LenC2= 13565 LenP2D= 40776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.06D-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= 246 246 246 246 247 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1226.97579573768 -1226.98427042774 -0.008474690054 -1227.46689108576 -0.482620658021 -1227.53199367602 -0.065102590264 -1227.71731129845 -0.185317622431 -1227.72115941977 -0.003848121320 -1227.72403867338 -0.002879253605 -1227.72455818229 -0.000519508912 -1227.72456970347 -0.000011521178 -1227.72422898645 0.000340717014 -1227.72422795808 0.000001028370 -1227.72422972115 -0.000001763064 -1227.72422973604 -0.000000014892 -1227.72422976902 -0.000000032981 -1227.72422977111 -0.000000002089 -1227.72422977130 -0.000000000188 -1227.72422977130 -0.000000000001 -1227.72422977132 -0.000000000020 -1227.72422977 18 1.224106688489e+03 -6.479507942245e+03 2.225772528996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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. 2.82140057e-01 -1.02549530e+00 -1.55986563e+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 45 46 47 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007020132 -0.035138377 -0.112548658 -0.099205691 -0.091437734 0.122794216 0.068773426 0.160508493 0.047868976 -0.022345106 0.009290141 -0.047236285 0.011118493 0.007169758 0.003725887 0.008490518 -0.002401654 0.000598605 -0.002575678 -0.000589293 0.000667609 -0.004398020 -0.003229613 0.004940728 0.000195520 -0.002068824 0.003166760 -0.001337222 0.001900128 0.002466799 -0.000091208 0.000380284 0.001085409 -0.000342022 -0.000434834 0.000884853 0.040054679 -0.036593002 -0.017907014 -0.004780430 0.002013377 0.003321718 -0.004814934 -0.003559531 0.002162957 0.002117937 0.015930004 -0.004618090 -0.014231978 -0.006248105 0.008597562 0.004822215 0.004497584 -0.003174710 0.001743655 -0.006918045 0.001452811 0.007679117 -0.008545406 -0.002889238 -0.005640454 -0.004587090 -0.000488405 0.002504903 -0.004058994 0.002559792 0.003335616 0.001818328 0.004927971 -0.003585913 0.000482777 0.000823329 0.001597850 0.009755881 0.000160848 0.001443706 0.001335485 -0.001199056 0.000028518 0.000504696 -0.005994211 0.002377795 -0.008681902 -0.004194660 0.000690541 0.000737800 0.001189137 -0.001569808 -0.000364584 -0.002201872 -0.001613791 0.000549764 -0.001944416 0.001592493 -0.001832078 0.000569280 -0.000179919 -0.001067927 -0.001228352 0.001213815 0.000061900 -0.000216375 0.001262276 0.000143724 -0.000151167 -0.000032035 0.001282450 -0.000740833 0.004667863 0.004531496 0.001317673 -0.001911571 0.000039727 -0.006853896 -0.005672669 0.001217981 0.003796778 -0.002151845 0.002542937 -0.006087650 0.005491541 -0.004231066 -0.000846300 -0.005081751 -0.003462978 0.002905376 -0.001306065 0.000770370 0.000551278 -0.000164174 0.001996969 -0.000122197 0.002814762 0.001883237 -0.002091965 -0.000519113 -0.003792913 0.001207352 0.002514026 -0.002101343 -0.001008351 0.160508493 0.024998544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.79953473348 -1227.79955878445 -0.000024050973 -1227.79955857180 0.000000212652 -1227.79955886283 -0.000000291029 -1227.79955890701 -0.000000044184 -1227.79955891265 -0.000000005630 -1227.79955891331 -0.000000000663 -1227.79955891330 0.000000000006 -1227.79955891333 -0.000000000026 -1227.79955891 9 1.222343925745e+03 -6.354500160287e+03 2.164750792907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.291755 -18.757119 -18.755928 -14.032319 -9.960060 -9.938009 -9.937103 -9.935620 -9.932781 -9.932638 -9.932261 -9.931198 -9.892375 -9.890231 -9.889669 -9.887311 -9.886530 -9.885753 -9.880812 -9.876634 -7.882566 -5.902295 -5.900966 -5.899704 -0.965344 -0.869449 -0.838460 -0.806582 -0.726616 -0.720994 -0.712936 -0.703266 -0.683157 -0.666161 -0.635296 -0.618295 -0.579412 -0.573489 -0.556023 -0.544643 -0.523072 -0.516368 -0.510774 -0.487711 -0.463619 -0.439242 -0.433201 -0.425429 -0.418228 -0.413229 -0.409580 -0.401777 -0.388426 -0.382732 -0.380786 -0.378078 -0.369328 -0.365631 -0.353621 -0.352017 -0.341145 -0.339115 -0.331720 -0.329757 -0.324705 -0.309196 -0.301853 -0.298891 -0.292065 -0.286639 -0.280998 -0.280123 -0.278032 -0.272168 -0.258171 -0.253659 -0.247588 -0.235525 -0.233450 -0.230232 -0.194662 -0.081364 -0.075584 -0.062670 -0.011609 -0.000711 0.018004 0.073137 0.079507 0.081680 0.086000 0.091515 0.098686 0.101537 0.104665 0.114251 0.116480 0.123486 0.125798 0.132612 0.133910 0.143224 0.144696 0.147736 0.150943 0.156096 0.159877 0.161482 0.170134 0.175194 0.177802 0.181565 0.182834 0.184282 0.187817 0.197271 0.201435 0.203714 0.210729 0.217244 0.221272 0.224068 0.228874 0.236195 0.240521 0.241077 0.242918 0.251425 0.257780 0.267764 0.272070 0.275481 0.277219 0.281056 0.293763 0.298482 0.309865 0.311917 0.312659 0.320606 0.323299 0.326005 0.330801 0.334413 0.336206 0.346412 0.349127 0.358306 0.364687 0.368527 0.370128 0.378293 0.388722 0.392519 0.394826 0.405758 0.412232 0.425034 0.435151 0.436715 0.442383 0.447525 0.454201 0.465477 0.472572 0.479259 0.482954 0.498484 0.512666 0.520097 0.530772 0.538034 0.570393 0.574470 0.593033 0.599177 0.604129 0.614454 0.635097 0.640649 0.649206 0.698274 0.703409 0.705023 0.741979 0.761106 0.780109 0.786690 0.793238 0.837621 0.849075 0.856009 0.873178 0.878670 0.891192 0.897640 0.911981 0.918062 0.936188 0.962737 0.976318 0.978846 0.982295 0.997958 1.008032 1.011544 1.018988 1.024951 1.032572 1.052725 1.069039 1.082183 1.086440 1.087273 1.097510 1.103445 1.111541 1.141736 1.146491 1.161302 1.172340 1.174742 1.189773 1.194088 1.199649 1.225069 1.236406 1.238344 1.266409 1.304792 1.334915 1.346373 1.385945 1.451355 1.462251 1.516499 1.544183 1.616704 5.095073 5.151584 5.215265 7.430409 22.266272 22.472774 22.504939 22.511630 22.532386 22.567300 22.591955 22.613281 22.616521 22.639533 22.649642 22.662150 22.674301 22.681405 22.700392 22.748955 31.488930 41.452127 41.461879 191.675542 121.098198 29.118791 29.118856 22.048267 15.953507 15.958230 15.954822 15.954721 15.956299 15.955777 15.956328 15.958437 15.958304 15.958858 15.957018 15.958440 15.956902 15.958865 15.957735 15.957732 18.407675 17.470054 17.475453 17.476972 2.541951 2.841744 1.916525 1.530673 1.349264 1.593540 1.575184 1.627246 1.406112 1.602985 2.128358 1.453455 1.549654 1.492138 1.613860 1.448889 1.402319 1.282282 1.235784 1.373872 1.386368 1.540775 1.532993 1.229335 1.114660 1.208783 1.345374 1.188360 1.472600 1.710673 1.395456 1.042637 1.039401 1.210028 1.139087 1.034031 1.498747 1.166405 1.133581 1.356818 1.145277 1.210199 1.192068 1.303604 1.167319 1.188919 1.204122 1.297166 1.070937 1.074526 1.237854 1.293988 1.980459 2.073624 2.241691 2.331608 1.920412 2.603516 2.372852 1.412604 2.715435 2.747672 2.836203 1.286662 1.553154 1.183388 1.006053 1.084060 1.268680 1.257534 1.208060 1.212274 1.208298 1.225578 1.146819 1.231160 1.240808 1.223177 1.098800 1.092768 1.214862 1.443792 0.941645 1.270569 1.227657 1.227101 0.963775 1.022596 0.887583 1.283070 1.263966 1.195769 0.997821 1.246445 1.202977 1.450917 1.441929 1.287775 1.373573 1.491795 1.465019 1.372316 1.434570 1.293218 1.350363 1.450421 1.412450 1.377408 1.292932 1.280970 1.485914 1.208473 1.238974 1.719879 1.346165 1.393809 1.574515 1.610670 1.632309 1.657501 1.837727 1.712702 1.609448 1.549684 1.564607 1.795929 1.490240 1.836949 1.933600 1.813793 1.813560 1.797610 1.915846 2.277176 2.296567 2.342407 1.992958 2.080874 2.036592 1.978511 2.462308 2.112849 1.983741 2.060753 2.238390 2.286129 2.250358 1.918975 2.214359 2.277684 2.055589 2.920367 2.519046 1.802903 2.059079 1.937644 2.220116 2.778651 2.572177 2.422851 2.446643 2.430765 2.738745 2.645283 2.420853 2.703088 2.754716 2.936864 2.916819 2.873138 2.882521 2.850245 2.857314 2.960099 2.997943 3.000504 3.070266 3.074219 3.086540 3.087845 3.058235 2.572968 2.496910 2.996377 2.999158 2.973378 2.805859 2.594759 2.603892 2.598955 2.687794 2.759531 2.830908 2.698274 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74106 1.22732 0.97850 1.00435 1.14142 0.60182 1.79761 1.79663 1.79570 0.20952 0.20821 0.20976 0.70222 0.70447 0.67736 0.50638 0.31909 0.45914 1.13285 0.85892 0.97758 1.01358 1.14490 1.06979 1.04741 0.46066 0.42314 0.40597 1.13286 0.85889 0.97906 1.01831 1.19674 0.86657 1.19951 0.49073 0.31242 0.48043 1.15968 0.83058 0.84341 0.81425 1.09915 0.92450 0.89764 0.37086 0.09864 0.28813 1.17435 0.81419 0.73301 0.64770 0.89482 0.80838 0.91974 0.13835 0.09393 0.17303 1.17435 0.81414 0.73181 0.64529 0.89936 0.82157 0.90006 0.12451 0.10979 0.18753 1.17428 0.81419 0.72470 0.62646 0.88364 0.88400 0.89709 0.10481 0.09028 0.14451 1.17428 0.81420 0.72425 0.62160 0.86806 0.87340 0.92315 0.07892 0.08292 0.17088 1.17431 0.81424 0.72318 0.62138 0.88932 0.87205 0.89042 0.11021 0.10013 0.14233 1.17431 0.81423 0.72291 0.62432 0.88137 0.87031 0.89881 0.10912 0.08864 0.16212 1.17431 0.81428 0.72447 0.60936 0.88305 0.87292 0.89378 0.13181 0.09113 0.16463 1.17431 0.81429 0.72463 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0.27201 0.51095 0.28065 0.51083 0.27877 0.51113 0.27104 0.50837 0.21338 0.50547 0.19713 0.51404 0.24564 0.51410 0.24511 0.51455 0.24855 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 45 46 47 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.919430 -0.534798 -0.535530 -0.326836 -0.397506 -0.408403 -0.343946 -0.331659 -0.337565 -0.346133 -0.359735 -0.356469 0.001152 -0.695054 -0.694551 -0.244032 -0.282809 -0.205421 -0.207733 -0.218771 0.253883 0.218458 0.232938 0.230579 0.199639 0.232826 0.242515 0.185571 0.194758 0.179147 0.181984 0.187989 0.193947 0.205927 0.205467 0.193894 0.212570 0.207209 0.216780 0.208396 0.210398 0.217830 0.278256 0.297403 0.240314 0.240789 0.236902 0.00000 2.87311914e-01 -8.89269235e-01 -1.77302861e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7303 -2.2603 -4.5066 5.0943 -114.1468 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0.000002119 0.000006221 -0.000000840 0.000001858 0.000006237 0.000000782 -0.000004011 -0.000003885 0.000000520 0.000000291 -0.000000110 -0.000001413 -0.000004957 -0.000003461 -0.000001493 -0.000000275 0.000000458 -0.000002133 -0.000002605 -0.000001345 270.24169999999987 AuxInfo=1/0/N:14,15,11,12,9,10,20,18,19,7,8,16,17,5,6,13,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,18.1,19.1/rA:47SO1O1NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7;s8;s9;s10;s1;s11;s12;s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000250966 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H27NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:14,15,11,12,9,10,20,18,19,7,8,16,17,5,6,13,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,18.1,19.1/rA:47SO1O1NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7;s8;s9;s10;s1;s11;s12;s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27813.inp" -scrdir="/scratch/" chk=000250966-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 000250966 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000362 0.000077 0.086591 0.025122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.483177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1739.6058601083 262 600 262 81 81 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 47 47 47 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 0 0 0 270.24169999999987 AuxInfo=1/0/N:14,15,11,12,9,10,20,18,19,7,8,16,17,5,6,13,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,18.1,19.1/rA:47SO1O1NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7;s8;s9;s10;s1;s11;s12;s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639412 0.000000 1.630373 2.837025 0.000000 1.863651 2.938034 2.771954 0.000000 2.791739 3.797835 2.974608 1.489398 0.000000 2.805648 3.278426 4.106264 1.486583 2.592481 0.000000 3.356593 3.800807 3.416859 2.617626 1.550052 3.421299 0.000000 3.570580 3.355030 4.895693 2.623202 3.288935 1.549901 3.436847 0.000000 4.720983 5.258427 4.380339 3.939932 2.552405 4.793863 1.545610 4.810456 0.000000 4.814538 4.423703 6.278219 3.940482 4.741727 2.554938 4.951406 1.546403 6.256180 0.000000 5.706843 5.882817 5.356271 5.187138 3.943569 5.901107 2.575722 5.573947 1.546365 6.944366 0.000000 5.917003 5.206796 7.319878 5.189642 5.771809 3.943425 5.608034 2.574283 6.790956 1.545712 7.168048 0.000000 1.893502 2.830412 2.874258 2.892993 4.167930 3.402973 5.097229 4.496672 6.431004 5.330154 7.538978 6.630304 0.000000 7.085727 7.377145 6.544111 6.496300 5.127642 7.260827 3.955757 7.000883 2.575394 8.334183 1.543813 8.523693 8.878674 0.000000 7.212673 6.478274 8.695176 6.497314 7.185572 5.130442 7.126161 3.955653 8.292388 2.575706 8.669495 1.544060 7.663910 9.987147 0.000000 2.842077 4.114330 3.229401 3.459934 4.536344 4.164167 5.705976 5.494594 6.850463 6.341474 8.104595 7.741834 1.404376 9.310225 8.750253 0.000000 2.831851 3.028449 4.038459 3.852901 5.245709 3.898423 6.022322 4.718188 7.463485 5.213417 8.453269 6.416497 1.403444 9.874461 7.256108 2.479344 0.000000 4.154895 5.227181 4.590188 4.725619 5.871244 5.184579 7.086685 6.520650 8.239575 7.136542 9.511204 8.568259 2.409861 10.712495 9.403950 1.413901 2.844702 0.000000 4.149482 4.432458 5.187985 5.019258 6.431740 4.976506 7.342971 5.888055 8.752918 6.165700 9.808864 7.404147 2.410882 11.203577 8.045518 2.846082 1.415216 2.458424 0.000000 4.667672 5.352508 5.409036 5.373232 6.691318 5.525023 7.797764 6.685092 9.089212 7.054850 10.276360 8.414038 2.774983 11.577163 9.080864 2.453019 2.452012 1.416191 1.414528 0.000000 2.941219 4.219411 2.552426 2.095425 1.105271 3.453177 2.168272 4.327317 2.739759 5.770295 4.188297 6.847459 4.196075 5.194152 8.252867 4.286728 5.448267 5.636858 6.557572 6.632761 0.000000 3.733425 4.715827 4.014585 2.068994 1.109508 2.711534 2.197620 3.419015 2.815676 4.697862 4.258098 5.744865 4.860701 5.278481 7.075976 5.103579 5.897516 6.335674 6.986823 7.170790 1.784332 0.000000 3.712151 4.371385 4.830500 2.073345 2.841518 1.109686 3.864281 2.190784 5.017590 2.847581 6.232801 4.262090 4.113666 7.464359 5.306148 4.594231 4.674842 5.508156 5.575818 5.937365 3.662515 2.517292 0.000000 2.825606 3.211096 4.308411 2.096496 3.478764 1.108848 4.362633 2.178212 5.789144 2.705307 6.882762 4.180070 2.817280 8.274789 5.165218 3.662457 3.031158 4.484308 3.990842 4.616876 4.171304 3.692235 1.770447 0.000000 3.779270 3.862373 4.217488 2.917042 2.201876 3.224347 1.105172 2.776410 2.181954 4.196048 2.803178 4.657339 5.462717 4.244819 6.182000 6.237482 6.188727 7.565031 7.526501 8.124336 3.096203 2.557084 3.673920 4.213454 0.000000 2.926795 3.173988 2.816899 2.871348 2.176180 3.803118 1.107342 3.790551 2.176263 5.317372 2.811845 5.928050 4.799328 4.247058 7.459334 5.511763 5.677517 6.909347 7.042587 7.567375 2.514752 3.101339 4.477507 4.562161 1.779874 0.000000 3.193377 2.535541 4.526728 2.842266 3.519454 2.179442 3.369972 1.106157 4.830652 2.185078 5.410383 2.832232 4.309768 6.918198 4.262265 5.478927 4.431182 6.550367 5.711899 6.644836 4.471765 3.951821 3.096078 2.580243 2.743887 3.402414 0.000000 4.147936 4.036859 5.222664 2.960596 3.105646 2.192755 2.983803 1.107163 4.142899 2.173963 4.826021 2.782509 5.315965 6.178077 4.229445 6.208187 5.704469 7.321243 6.904018 7.620867 4.208572 3.049566 2.499785 3.094510 2.127001 3.570537 1.786050 0.000000 4.775680 5.539208 4.073386 4.179604 2.771917 5.283570 2.180900 5.555235 1.109790 7.048935 2.178628 7.714099 6.406122 2.802781 9.218491 6.643678 7.562733 8.027515 8.798269 8.997606 2.495114 3.142389 5.502556 6.197363 3.095323 2.518339 5.544267 5.017667 0.000000 5.347699 5.977273 5.143952 4.211060 2.784598 4.888266 2.188086 4.933915 1.111098 6.261580 2.179687 6.807196 6.920133 2.798567 8.239136 7.253003 7.961415 8.593675 9.195645 9.470769 3.064726 2.589315 4.869190 5.950922 2.550103 3.097530 5.186018 4.131971 1.778831 0.000000 5.397809 5.279535 6.804602 4.220098 4.950759 2.770520 5.358419 2.190759 6.541399 1.111132 7.349280 2.179118 5.767261 8.643170 2.802600 6.595060 5.741565 7.314359 6.562626 7.294946 5.963837 4.665165 2.611012 2.966120 4.646152 5.897321 3.104469 2.549056 7.320825 6.366186 0.000000 4.732888 4.252879 6.311051 4.168985 5.235687 2.796598 5.576165 2.182973 6.987156 1.110446 7.721447 2.178171 4.909441 9.162729 2.798399 5.974420 4.535305 6.611928 5.359907 6.339747 6.173844 5.315821 3.227650 2.486539 4.940486 5.789724 2.520214 3.091549 7.689286 7.086949 1.778380 0.000000 5.964795 5.923599 5.900530 5.340581 4.237925 5.783766 2.799848 5.187443 2.179282 6.421638 1.109140 6.445885 7.789490 2.182475 7.905811 8.485513 8.571510 9.870848 9.945570 10.524510 4.732725 4.447459 6.109626 6.784572 2.571215 3.139196 5.041088 4.341933 3.092926 2.535626 6.839934 7.270631 0.000000 5.464061 5.490672 5.000277 5.318469 4.230118 6.124444 2.797521 5.786162 2.176370 7.195870 1.108514 7.402556 7.341792 2.182190 8.926839 7.974245 8.208960 9.385228 9.585189 10.105220 4.384908 4.788624 6.626226 7.005502 3.117010 2.577581 5.416040 5.195257 2.526725 3.091875 7.738878 7.864132 1.774281 0.000000 5.710882 4.730974 7.087934 5.310237 5.900801 4.238179 5.548545 2.790362 6.780950 2.176062 7.007690 1.108488 6.533007 8.420443 2.182980 7.759820 6.242876 8.626280 7.305120 8.422351 6.938315 6.069197 4.796751 4.423136 4.609897 5.672466 2.594559 3.086690 7.688110 6.965952 3.091585 2.531050 6.286842 7.085857 0.000000 6.278207 5.675811 7.537020 5.357006 5.657894 4.226439 5.338944 2.802737 6.330618 2.178294 6.605293 1.109145 7.203240 7.861970 2.181562 8.250914 7.168811 9.178413 8.228790 9.164158 6.760303 5.516953 4.411099 4.712744 4.302718 5.790650 3.170495 2.552662 7.329208 6.241470 2.530671 3.092481 5.793352 6.955862 1.774341 0.000000 7.157725 7.610565 6.378288 6.681936 5.278775 7.628408 4.278784 7.562783 2.840340 8.973760 2.197509 9.300132 8.897551 1.106391 10.792012 9.197647 9.985096 10.588920 11.275307 11.543207 5.109532 5.497605 7.834533 8.601054 4.808506 4.464102 7.463085 6.824658 2.614633 3.158031 9.277161 9.739118 3.108316 2.547944 9.189321 8.708171 0.000000 7.551816 7.932747 7.112923 6.702284 5.287734 7.358417 4.282682 7.114354 2.845009 8.363688 2.199155 8.554929 9.275365 1.106668 9.959993 9.649787 10.289644 11.027097 11.587762 11.917015 5.415557 5.203866 7.402412 8.423433 4.473916 4.814584 7.195894 6.197625 3.170788 2.614594 8.538814 9.265492 2.549053 3.109117 8.585814 7.806307 1.786232 0.000000 7.843281 7.955490 7.323401 7.373420 6.070698 8.073117 4.773020 7.658073 3.538506 8.937112 2.203128 8.961728 9.685392 1.105519 10.400221 10.199968 10.611407 11.610616 11.972002 12.421808 6.187045 6.268419 8.337873 9.072964 4.930247 4.936097 7.485838 6.823866 3.817109 3.816210 9.310131 9.774645 2.530562 2.528981 8.775124 8.264307 1.786893 1.787398 0.000000 7.650821 7.121359 9.118644 6.709894 7.362052 5.281813 7.446071 4.284885 8.538806 2.843530 9.020659 2.199134 8.012705 10.268641 1.106628 8.976328 7.680416 9.580035 8.389402 9.306818 8.426875 7.091720 5.225428 5.347683 6.524688 7.913491 4.829717 4.466237 9.459181 8.348181 2.616972 3.161080 8.269365 9.393219 3.109547 2.548728 11.070279 10.129453 10.741238 0.000000 7.191968 6.390670 8.751045 6.674997 7.553810 5.293982 7.600332 4.278636 8.881400 2.843756 9.322069 2.198479 7.414949 10.705771 1.106483 8.527371 6.821240 9.052337 7.482450 8.575777 8.573690 7.534422 5.559770 5.095661 6.733782 7.828366 4.471849 4.794995 9.743380 8.907798 3.168129 2.613057 8.624985 9.491268 2.548687 3.108218 11.456083 10.746321 11.141985 1.786154 0.000000 8.030079 7.167365 9.468471 7.375593 7.958616 6.072393 7.723555 4.772287 8.809045 3.538732 9.011768 2.203647 8.598159 10.283743 1.105496 9.733298 8.172149 10.422771 8.996042 10.083390 9.041848 7.866103 6.282479 6.171035 6.714505 8.027614 4.955640 4.910315 9.788479 8.766452 3.818073 3.815017 8.158062 9.253017 2.531343 2.528635 11.154546 10.259809 10.591094 1.787064 1.786596 0.000000 2.951588 4.466910 2.865560 3.331762 4.094294 4.327071 5.331233 5.712531 6.290311 6.727588 7.609100 8.126055 2.177094 8.699108 9.234928 1.094245 3.461208 2.196403 3.939937 3.455457 3.618734 4.638736 4.643906 4.088210 6.012420 5.198176 5.754887 6.259193 5.950642 6.664827 6.922725 6.526183 8.099235 7.524469 8.180133 8.504688 8.495825 9.014758 9.632676 9.419258 9.128573 10.205903 0.000000 2.922221 2.505884 4.290180 4.011940 5.371448 3.868242 5.900442 4.326625 7.403250 4.737200 8.236523 5.758590 2.169801 9.718035 6.589809 3.457221 1.095250 3.939060 2.204873 3.459198 5.729333 6.064251 4.784616 3.053100 5.915413 5.490116 3.857341 5.350727 7.624956 7.949321 5.433403 4.015242 8.246598 7.942148 5.447571 6.564154 9.921277 10.170563 10.371251 7.139638 6.124218 7.430925 4.342993 0.000000 5.016633 6.216620 5.219505 5.440106 6.445734 5.980547 7.745540 7.396871 8.775057 8.029619 10.109463 9.499299 3.407683 11.217821 10.325855 2.174981 3.939662 1.094994 3.449488 2.182466 6.080353 6.828135 6.165578 5.356031 8.302142 7.621568 7.499695 8.131570 8.464151 9.073078 8.113120 7.550627 10.539844 10.022519 9.614995 10.065651 11.015453 11.493899 12.157137 10.432154 9.998695 11.365038 2.531529 5.033937 0.000000 5.007818 5.004267 6.130378 5.886858 7.331310 5.658589 8.156441 6.388151 9.614067 6.450194 10.600125 7.570241 3.408431 12.036291 8.040517 3.941038 2.176329 3.450028 1.094993 2.181410 7.539286 7.872502 6.272226 4.613053 8.239081 7.833523 6.166985 7.456908 9.725609 10.063160 6.881238 5.520001 10.662519 10.351061 7.427763 8.487704 12.160935 12.431339 12.761622 8.423030 7.349242 8.950073 5.034852 2.543768 4.353122 0.000000 5.763045 6.406155 6.464006 6.419206 7.735044 6.499905 8.876519 7.654833 10.155739 7.902653 11.361982 9.254215 3.870466 12.651463 9.802150 3.442701 3.442430 2.177795 2.176749 1.095484 7.658175 8.162880 6.836099 5.553477 9.193664 8.661321 7.648367 8.607818 10.047492 10.508988 8.083481 7.126919 11.609490 11.197652 9.291989 10.045025 12.602775 12.975117 13.506320 9.985932 9.226359 10.811255 4.361102 4.367468 2.509148 2.508862 0.000000 C16H27NO2S 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 0 0 0 270.24169999999987 AuxInfo=1/0/N:14,15,11,12,9,10,20,18,19,7,8,16,17,5,6,13,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)/CRV:7.3,8.3,9.3,12.3,13.3,16.3,18.1,19.1/rA:47SO1O1NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7;s8;s9;s10;s1;s11;s12;s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2890245 0.1808546 0.1223352 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= 15931 NPrTT= 78315 LenC2= 13565 LenP2D= 40776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.06D-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= 246 246 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1227.01029218635 -1226.53406773484 0.476224451506 -1226.55073294664 -0.016665211793 -1227.00121592462 -0.450482977983 -1227.65544181002 -0.654225885397 -1227.60342991548 0.052011894541 -1227.66751612580 -0.064086210326 -1227.79860214929 -0.131086023484 -1227.79908486424 -0.000482714951 -1227.79953666388 -0.000451799640 -1227.79955884039 -0.000022176512 -1227.79956319004 -0.000004349650 -1227.79953886105 0.000024328992 -1227.79953873655 0.000000124497 -1227.79953887600 -0.000000139449 -1227.79953919234 -0.000000316338 -1227.79953928194 -0.000000089599 -1227.79953928604 -0.000000004108 -1227.79953928666 -0.000000000617 -1227.79953928679 -0.000000000128 -1227.79953928679 -0.000000000001 -1227.79953929 21 1.222343911328e+03 -6.354499852495e+03 2.164750541772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631150. 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.40D+02 6.57D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.15D+02 4.53D+00. 141 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 4.17D-01 8.54D-02. 141 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 9.75D-05 1.01D-03. 70 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.31D-08 1.80D-05. 6 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.11D-12 9.72D-08. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 9.04D-16 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 643 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.228 -4.052 207.517 3.394 16.718 165.954 399.018 -22.612 385.100 1.747 58.411 364.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4407.600S Fri Feb 9 23:37:38 2018 -88.29175 -18.75712 -18.75592 -14.03234 -9.96007 -9.93800 -9.93711 -9.93563 -9.93278 -9.93264 -9.93226 -9.93121 -9.89236 -9.89022 -9.88965 -9.88732 -9.88654 -9.88576 -9.88080 -9.87664 -7.88257 -5.90230 -5.90097 -5.89971 -0.96535 -0.86945 -0.83847 -0.80659 -0.72661 -0.72100 -0.71294 -0.70327 -0.68315 -0.66616 -0.63530 -0.61829 -0.57941 -0.57349 -0.55602 -0.54464 -0.52307 -0.51636 -0.51078 -0.48771 -0.46362 -0.43924 -0.43320 -0.42543 -0.41823 -0.41323 -0.40958 -0.40178 -0.38843 -0.38273 -0.38078 -0.37808 -0.36932 -0.36563 -0.35362 -0.35202 -0.34115 -0.33911 -0.33172 -0.32976 -0.32471 -0.30920 -0.30185 -0.29889 -0.29207 -0.28664 -0.28100 -0.28012 -0.27803 -0.27217 -0.25817 -0.25366 -0.24759 -0.23552 -0.23345 -0.23023 -0.19467 -0.08137 -0.07559 -0.06267 -0.01161 -0.00070 0.01801 0.07312 0.07950 0.08167 0.08601 0.09151 0.09868 0.10154 0.10466 0.11425 0.11648 0.12349 0.12580 0.13261 0.13390 0.14322 0.14470 0.14774 0.15094 0.15610 0.15988 0.16147 0.17014 0.17520 0.17781 0.18156 0.18283 0.18428 0.18781 0.19727 0.20144 0.20370 0.21073 0.21725 0.22127 0.22406 0.22887 0.23619 0.24052 0.24108 0.24290 0.25142 0.25778 0.26776 0.27207 0.27548 0.27721 0.28105 0.29376 0.29849 0.30986 0.31192 0.31265 0.32060 0.32330 0.32600 0.33080 0.33440 0.33619 0.34642 0.34911 0.35831 0.36467 0.36852 0.37012 0.37828 0.38870 0.39250 0.39483 0.40574 0.41223 0.42503 0.43515 0.43671 0.44237 0.44749 0.45420 0.46547 0.47258 0.47926 0.48294 0.49848 0.51268 0.52010 0.53076 0.53802 0.57039 0.57446 0.59303 0.59917 0.60412 0.61444 0.63511 0.64062 0.64921 0.69827 0.70339 0.70503 0.74198 0.76109 0.78011 0.78667 0.79325 0.83760 0.84909 0.85601 0.87316 0.87867 0.89119 0.89765 0.91198 0.91806 0.93618 0.96274 0.97629 0.97884 0.98229 0.99795 1.00803 1.01155 1.01899 1.02496 1.03258 1.05273 1.06905 1.08218 1.08644 1.08727 1.09752 1.10345 1.11154 1.14173 1.14649 1.16130 1.17234 1.17474 1.18977 1.19408 1.19964 1.22507 1.23640 1.23834 1.26639 1.30478 1.33491 1.34636 1.38594 1.45135 1.46224 1.51649 1.54417 1.61671 5.09507 5.15159 5.21528 7.43041 22.26626 22.47277 22.50494 22.51163 22.53238 22.56730 22.59196 22.61327 22.61652 22.63954 22.64963 22.66215 22.67430 22.68141 22.70039 22.74895 31.48891 41.45213 41.46188 191.67554 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 45 46 47 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.919761 -0.534900 -0.535595 -0.326875 -0.397714 -0.408462 -0.343948 -0.331372 -0.337611 -0.346103 -0.359782 -0.356539 0.000964 -0.695069 -0.694441 -0.243961 -0.282752 -0.205425 -0.207710 -0.218767 0.253920 0.218516 0.232969 0.230550 0.199631 0.232815 0.242411 0.185511 0.194767 0.179172 0.181966 0.187979 0.193957 0.205950 0.205474 0.193907 0.212578 0.207222 0.216790 0.208362 0.210370 0.217804 0.278264 0.297397 0.240330 0.240782 0.236906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C C C C C C C C C C 0.919761 -0.534900 -0.535595 -0.326875 0.074722 0.055058 0.088498 0.096549 0.036327 0.023842 0.040125 0.042843 0.000964 -0.058479 -0.057905 0.034304 0.014645 0.034905 0.033072 0.018138 0.00000 -8.39719861e-01 9.37338113e-01 -1.55957070e+00 2.64227568e+02 -4.05209263e+00 2.07516940e+02 3.39351466e+00 1.67176660e+01 1.65954315e+02 -4.2049 -2.1857 -0.0014 0.0007 0.0017 6.6228 17.9714 25.2473 27.5861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8942 24.9791 27.5728 33.2936 44.4029 53.2410 57.4339 76.1925 100.8672 102.0384 114.1471 127.0070 135.9737 140.6348 161.8756 191.5486 197.1098 206.1736 225.3123 231.4159 246.4669 252.1009 302.3590 309.6941 336.4468 351.1138 378.7441 400.8636 403.4289 421.1106 451.7547 497.0901 505.6149 599.4773 603.4043 661.5652 690.6352 723.5055 731.9197 742.3648 757.2542 759.4844 793.5971 823.9907 829.5414 848.9214 860.7571 888.8022 909.2826 922.1688 932.8799 952.2364 971.8894 978.7885 983.0558 997.1811 1004.5730 1008.7266 1012.1972 1030.8098 1045.4044 1049.8966 1073.5510 1075.8222 1077.6564 1084.1501 1114.1426 1116.1882 1166.9919 1172.7297 1176.0447 1176.7144 1213.9750 1221.7353 1244.5401 1248.5229 1270.8826 1282.2353 1287.0643 1292.3023 1294.0753 1302.0047 1304.9472 1318.6806 1328.9988 1351.8159 1354.7212 1356.1830 1364.0681 1384.0807 1388.3207 1389.6706 1431.1464 1435.9371 1443.3383 1453.0846 1462.9234 1465.9087 1468.5596 1470.1922 1476.1454 1477.2870 1478.0819 1480.7312 1487.5822 1488.4774 1578.2520 1604.2198 2949.0232 2951.6150 2962.7230 2969.9926 2970.3717 2971.8314 2972.2108 2979.3059 2986.5039 2993.5779 2996.1573 2998.3029 3015.2309 3025.2755 3025.7104 3043.7425 3062.1285 3067.5442 3069.1052 3071.5164 3071.9620 3073.6928 3136.3248 3147.1816 3156.4288 3165.9008 3175.3164 4.9371 3.5177 3.8183 4.4007 3.5983 1.6601 1.6135 4.2119 3.0021 3.1587 3.0571 2.0382 1.9959 5.4739 2.9416 5.2396 3.2724 5.3487 1.1287 1.1128 8.1568 4.6119 3.5078 3.3454 4.1366 3.8243 5.9082 3.8680 2.9240 3.9683 3.9762 4.2593 3.6802 4.5885 6.4048 7.0627 2.3024 1.0844 1.0716 1.1407 1.1730 1.4743 12.5426 1.2890 1.7930 1.2496 1.8252 1.9346 2.0095 13.3211 1.3742 1.2623 1.2908 4.4479 1.4959 3.2511 1.3363 4.0320 3.2487 3.4590 3.3591 2.1623 2.3027 1.5537 2.4202 1.8022 2.3532 2.3807 2.0189 1.0640 2.4930 1.1367 1.5352 1.4489 1.2632 1.2742 1.2774 1.1929 1.0772 1.1217 1.0891 1.3027 1.1643 1.2953 1.2581 1.5973 1.5731 1.2697 1.2238 8.3725 1.2159 1.2159 1.0832 2.1841 1.0871 2.0351 1.0742 1.0688 1.0718 1.0691 1.0431 1.0491 1.0639 1.0681 1.0847 1.0906 5.8398 6.9450 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