Gaussian 09 GINC-KIMIK2026 CBGUSER 000225599 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.26309999999984 0 1 AuxInfo=1/0/N:22,10,21,19,20,7,5,14,15,8,17,18,12,13,6,16,11,9,4,2,3,1/E:(4,5)(8,9)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:45SO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s4;s8;s9;s9;s11;s11;;s12s16;s13s16;s14;s15;s19s20;s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29109.inp" -scrdir="/scratch/" chk=000225599.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 000225599 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 32 16 16 14 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 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 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 0 0 0 2 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 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 (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 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 2 3 4 9 6 10 6 7 23 24 25 26 8 27 28 11 29 30 12 13 31 32 33 14 15 17 34 18 35 19 36 20 37 17 18 22 38 39 21 40 21 41 42 43 44 45 1.4562 1.4512 1.7305 1.7268 1.487 1.4837 1.5382 1.532 1.1067 1.1093 1.1192 1.1157 1.5367 1.1132 1.1085 1.5055 1.11 1.1083 1.3986 1.3997 1.1031 1.1049 1.104 1.4046 1.403 1.3956 1.0949 1.3941 1.0975 1.3961 1.0903 1.3982 1.0873 1.4056 1.4067 1.4918 1.0882 1.0882 1.3994 1.0886 1.3975 1.0882 1.0869 1.102 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 6 6 6 6 7 7 23 4 4 4 5 5 25 5 5 5 8 8 27 7 7 7 11 11 29 1 1 12 4 4 4 31 31 32 8 8 14 9 9 17 9 9 18 11 11 19 11 11 20 17 17 18 12 12 16 13 13 16 14 14 21 15 15 21 19 19 20 16 16 16 43 43 44 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 4 9 4 9 9 6 10 10 7 23 24 23 24 24 5 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 12 13 13 31 32 33 32 33 33 14 15 15 17 34 34 18 35 35 19 36 36 20 37 37 18 22 22 16 38 38 16 39 39 21 40 40 21 41 41 20 42 42 43 44 45 44 45 45 119.0373 109.1517 108.412 105.9341 110.2822 102.787 116.1362 114.1067 114.8519 113.5714 110.4196 108.0332 109.7308 109.3983 105.3423 116.9265 107.8272 106.7295 109.9998 108.832 105.9469 111.2783 110.3878 110.4625 109.3185 109.8097 105.4159 111.6474 109.8859 109.8311 109.1957 110.6331 105.4609 120.2893 119.8028 119.8971 110.3172 113.7076 109.2053 107.8888 106.796 108.6833 120.3117 120.2632 119.4212 120.1845 120.1967 119.6185 120.2402 119.8494 119.9096 120.171 119.9028 119.9213 120.174 120.1385 119.687 119.557 120.233 120.2046 120.0792 119.8387 120.0811 120.0395 119.8976 120.0616 120.2715 119.7765 119.9516 120.2556 119.7762 119.968 119.7062 120.1033 120.1902 110.5477 112.6064 112.5857 106.8998 106.8956 106.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 7 7 29 29 30 30 1 1 13 13 1 1 12 12 8 8 15 15 8 8 14 14 9 9 34 34 9 9 35 35 11 11 36 36 11 11 37 37 18 18 22 22 17 17 22 22 17 17 17 18 18 18 14 14 40 40 15 15 41 41 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 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 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 21 21 21 21 6 10 6 10 6 10 12 13 12 13 12 13 5 25 26 5 25 26 31 32 33 31 32 33 4 25 26 4 25 26 4 25 26 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 14 15 14 15 14 15 17 34 17 34 18 35 18 35 19 36 19 36 20 37 20 37 16 38 16 38 16 39 16 39 21 40 21 40 21 41 21 41 12 38 12 38 13 39 13 39 43 44 45 43 44 45 20 42 20 42 19 42 19 42 92.8257 -44.265 -36.4831 -173.5737 -152.2339 70.6754 -176.4884 2.3168 -44.5446 134.2607 68.0368 -113.158 -84.2227 40.2692 153.7237 52.5507 177.0426 -69.5028 -179.8804 58.7655 -62.7982 42.4653 -78.8888 159.5475 75.0981 -48.2875 -163.9486 -48.6442 -172.0298 72.3092 -163.3596 73.2548 -42.4063 174.2322 -64.2013 51.9898 -61.6513 59.9151 176.1062 53.4548 175.0212 -68.7877 -176.5113 62.1742 -53.4078 61.3014 -60.0131 -175.5952 -53.8921 -175.2066 69.2114 -61.7657 118.9641 59.9483 -119.3219 175.5882 -3.682 179.3935 -0.3932 0.5894 -179.1973 -179.3697 0.3142 -0.5597 179.1241 -179.1918 1.6095 0.0845 -179.1142 179.0888 -1.168 -0.1878 179.5553 -0.2851 -179.9127 179.5028 -0.1247 0.2253 179.807 -179.4584 0.1233 0.1242 -179.6756 179.3227 -0.4771 0.0832 179.9479 -179.6611 0.2036 -0.0497 179.5769 -179.2015 0.4252 0.0795 -179.5015 179.2315 -0.3495 89.3616 -151.1423 -30.1154 -89.7846 29.7115 150.7384 -0.2294 179.9898 179.5701 -0.2107 0.1257 179.9063 -179.7388 0.0418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 13739 LenP2D= 41930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.08D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00019 0.00241 0.00269 0.00310 0.00415 0.00541 0.00705 0.01046 0.01411 0.01532 0.01573 0.01835 0.02031 0.02049 0.02074 0.02080 0.02088 0.02106 0.02108 0.02112 0.02115 0.02117 0.02122 0.02124 0.02131 0.02136 0.02152 0.03398 0.03695 0.04019 0.04358 0.04798 0.04875 0.05324 0.05435 0.06811 0.07164 0.07295 0.07652 0.08359 0.08628 0.09468 0.09528 0.09895 0.10651 0.11169 0.12275 0.12384 0.12574 0.13069 0.13557 0.14923 0.15818 0.15900 0.15945 0.15995 0.15997 0.16000 0.16000 0.16001 0.16006 0.16009 0.16018 0.16030 0.16155 0.16237 0.16585 0.17409 0.18977 0.19689 0.21873 0.21944 0.22000 0.22007 0.22259 0.22712 0.23254 0.23531 0.23981 0.24706 0.24849 0.24974 0.25291 0.27769 0.29028 0.29445 0.30696 0.31727 0.32043 0.32418 0.32587 0.32703 0.32764 0.32787 0.32987 0.33039 0.33137 0.33257 0.33343 0.33429 0.33514 0.33791 0.33853 0.33963 0.34241 0.34779 0.34844 0.34991 0.35022 0.35024 0.35097 0.35152 0.35656 0.40376 0.41407 0.41557 0.41802 0.41859 0.42934 0.45011 0.45175 0.45315 0.45752 0.45837 0.45901 0.46437 0.52018 0.88569 RFO step: Lambda=-1.55733281D-09. 1 2 0.00106388 0.00000076 0.00000045 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 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 3.10625 3.08150 3.61655 3.55464 2.82501 2.80152 2.92492 2.91740 2.09702 2.09695 2.09186 2.09638 2.92535 2.09008 2.09252 2.88540 2.10077 2.09449 2.65486 2.65034 2.08934 2.09405 2.08594 2.68552 2.68140 2.66551 2.06784 2.67237 2.06931 2.66964 2.07193 2.67164 2.07431 2.68806 2.68084 2.86808 2.07168 2.07083 2.67302 2.07148 2.67114 2.07178 2.07117 2.09143 2.08438 2.08815 2.11229 1.97575 1.85421 1.83538 1.90597 1.74527 1.95729 1.91389 2.04512 1.99108 1.92143 1.86808 1.91947 1.90907 1.84860 2.06605 1.85513 1.81955 1.92329 1.91882 1.86956 1.96436 1.91426 1.91341 1.90304 1.91473 1.85055 1.99574 1.88894 1.91165 1.90527 1.90604 1.85060 2.06872 2.06010 2.15382 1.86661 2.00376 1.90936 1.89788 1.88438 1.89839 2.12060 2.09883 2.06352 2.05461 2.10588 2.12264 2.05515 2.09641 2.13140 2.10707 2.09645 2.07962 2.11514 2.08090 2.08714 2.07187 2.10047 2.11068 2.11592 2.08181 2.08546 2.11492 2.08167 2.08658 2.10266 2.08663 2.09388 2.09506 2.09205 2.09607 2.08291 2.10005 2.10022 1.93533 1.94892 1.94424 1.87741 1.86877 1.88578 1.74666 -0.55700 -0.59551 -2.89918 -2.57107 1.40844 -2.92789 0.17933 -0.62300 2.48422 1.29747 -1.87850 -1.51663 0.65661 2.62872 0.71935 2.89259 -1.41848 -3.01149 1.16470 -0.97483 1.01503 -1.09197 3.05169 1.21606 -0.92329 -2.98007 -0.95145 -3.09079 1.13561 -2.95289 1.19095 -0.86584 -3.08090 -0.95907 1.06611 -0.91235 1.20948 -3.04853 1.11095 -3.05040 -1.02522 -3.12491 1.03079 -0.97932 1.03008 -1.09741 -3.10752 -0.98947 -3.11696 1.15611 -0.76037 2.40453 1.35815 -1.76014 -2.90900 0.25590 3.11802 -0.01276 0.01277 -3.11801 -3.11983 -0.00040 -0.01442 3.10501 -3.11397 0.03860 0.00477 -3.12584 3.11400 -0.03030 -0.00504 3.13385 -0.00292 3.14052 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0.00000 0.00002 0.00002 0.00006 0.00006 -0.00002 -0.00001 -0.00006 -0.00005 0.00052 0.00049 0.00052 0.00056 0.00053 0.00056 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00008 0.00000 -0.00006 0.00000 0.00000 -0.00014 -0.00004 0.00002 0.00007 0.00005 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00013 0.00013 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00012 -0.00011 -0.00009 -0.00009 -0.00006 -0.00005 0.00018 0.00018 0.00018 0.00016 0.00016 0.00016 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 0.00062 0.00061 0.00061 0.00059 0.00058 0.00057 0.00060 0.00059 0.00059 0.00047 0.00043 0.00048 0.00049 0.00046 0.00051 0.00046 0.00042 0.00047 -0.00007 -0.00004 -0.00009 -0.00011 -0.00008 -0.00014 -0.00008 -0.00005 -0.00011 -0.00227 -0.00235 -0.00237 -0.00244 -0.00223 -0.00230 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00011 -0.00009 -0.00004 -0.00002 0.00011 0.00012 0.00005 0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00018 -0.00018 -0.00018 -0.00015 -0.00015 -0.00015 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 3.10622 3.08147 3.61655 3.55467 2.82504 2.80153 2.92493 2.91741 2.09702 2.09695 2.09186 2.09638 2.92541 2.09008 2.09251 2.88536 2.10076 2.09449 2.65485 2.65034 2.08934 2.09404 2.08594 2.68554 2.68138 2.66551 2.06784 2.67237 2.06931 2.66962 2.07194 2.67166 2.07430 2.68806 2.68084 2.86808 2.07169 2.07083 2.67304 2.07148 2.67112 2.07178 2.07117 2.09143 2.08438 2.08815 2.11232 1.97569 1.85421 1.83541 1.90596 1.74528 1.95729 1.91387 2.04514 1.99111 1.92142 1.86809 1.91948 1.90903 1.84858 2.06606 1.85513 1.81953 1.92328 1.91883 1.86957 1.96435 1.91433 1.91341 1.90298 1.91473 1.85055 1.99560 1.88890 1.91167 1.90534 1.90608 1.85066 2.06873 2.06009 2.15382 1.86659 2.00377 1.90935 1.89789 1.88439 1.89838 2.12047 2.09896 2.06353 2.05461 2.10589 2.12263 2.05515 2.09641 2.13140 2.10708 2.09641 2.07965 2.11513 2.08090 2.08715 2.07187 2.10047 2.11068 2.11593 2.08180 2.08546 2.11492 2.08167 2.08658 2.10264 2.08665 2.09388 2.09506 2.09205 2.09607 2.08291 2.10004 2.10022 1.93534 1.94891 1.94423 1.87741 1.86877 1.88578 1.74657 -0.55709 -0.59561 -2.89928 -2.57118 1.40834 -2.92801 0.17922 -0.62309 2.48413 1.29741 -1.87855 -1.51645 0.65679 2.62890 0.71951 2.89276 -1.41832 -3.01154 1.16463 -0.97489 1.01498 -1.09203 3.05164 1.21668 -0.92268 -2.97947 -0.95086 -3.09022 1.13618 -2.95229 1.19154 -0.86525 -3.08043 -0.95864 1.06658 -0.91185 1.20994 -3.04802 1.11141 -3.04998 -1.02476 -3.12498 1.03075 -0.97942 1.02997 -1.09749 -3.10766 -0.98955 -3.11701 1.15601 -0.76265 2.40218 1.35578 -1.76258 -2.91123 0.25360 3.11804 -0.01276 0.01278 -3.11801 -3.11986 -0.00039 -0.01444 3.10502 -3.11408 0.03851 0.00474 -3.12586 3.11411 -0.03018 -0.00499 3.13390 -0.00293 3.14051 3.12776 -0.01199 0.00628 -3.14113 -3.11271 0.02307 -0.00092 -3.13791 3.12979 -0.00720 0.00140 3.13923 -3.13748 0.00035 -0.00449 3.13525 -3.12656 0.01318 0.00276 -3.13300 3.12471 -0.01105 1.24877 -2.94094 -0.83069 -1.87286 0.22061 2.33086 -0.00277 -3.13904 3.13420 -0.00207 0.00253 3.13880 -3.13529 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.006684 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.658945e-09 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 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 2 3 4 9 6 10 6 7 23 24 25 26 8 27 28 11 29 30 12 13 31 32 33 14 15 17 34 18 35 19 36 20 37 17 18 22 38 39 21 40 21 41 42 43 44 45 1.6438 1.6307 1.9138 1.881 1.4949 1.4825 1.5478 1.5438 1.1097 1.1097 1.107 1.1094 1.548 1.106 1.1073 1.5269 1.1117 1.1084 1.4049 1.4025 1.1056 1.1081 1.1038 1.4211 1.4189 1.4105 1.0943 1.4142 1.095 1.4127 1.0964 1.4138 1.0977 1.4225 1.4186 1.5177 1.0963 1.0958 1.4145 1.0962 1.4135 1.0963 1.096 1.1067 1.103 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 6 6 6 6 7 7 23 4 4 4 5 5 25 5 5 5 8 8 27 7 7 7 11 11 29 1 1 12 4 4 4 31 31 32 8 8 14 9 9 17 9 9 18 11 11 19 11 11 20 17 17 18 12 12 16 13 13 16 14 14 21 15 15 21 19 19 20 16 16 16 43 43 44 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 4 9 4 9 9 6 10 10 7 23 24 23 24 24 5 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 12 13 13 31 32 33 32 33 33 14 15 15 17 34 34 18 35 35 19 36 36 20 37 37 18 22 22 16 38 38 16 39 39 21 40 40 21 41 41 20 42 42 43 44 45 44 45 45 121.0255 113.2019 106.2384 105.1596 109.2039 99.9968 112.1442 109.6579 117.177 114.0805 110.0897 107.0331 109.9777 109.3816 105.917 118.3757 106.291 104.2528 110.1966 109.9404 107.118 112.5497 109.6789 109.6302 109.036 109.706 106.0288 114.3473 108.2284 109.5296 109.1638 109.2078 106.0315 118.5288 118.0351 123.4046 106.9486 114.807 109.3984 108.7404 107.9673 108.7696 121.5016 120.2543 118.2311 117.7203 120.6582 121.6185 117.7513 120.1157 122.1203 120.726 120.1177 119.1533 121.1888 119.2266 119.5844 118.7094 120.3482 120.9328 121.2335 119.2786 119.4878 121.176 119.271 119.5522 120.4735 119.5552 119.9707 120.0381 119.8658 120.0957 119.3417 120.3237 120.3338 110.8864 111.6646 111.3965 107.5677 107.0728 108.0473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 7 7 29 29 30 30 1 1 13 13 1 1 12 12 8 8 15 15 8 8 14 14 9 9 34 34 9 9 35 35 11 11 36 36 11 11 37 37 18 18 22 22 17 17 22 22 17 17 17 18 18 18 14 14 40 40 15 15 41 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 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 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 21 21 21 6 10 6 10 6 10 12 13 12 13 12 13 5 25 26 5 25 26 31 32 33 31 32 33 4 25 26 4 25 26 4 25 26 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 14 15 14 15 14 15 17 34 17 34 18 35 18 35 19 36 19 36 20 37 20 37 16 38 16 38 16 39 16 39 21 40 21 40 21 41 21 41 12 38 12 38 13 39 13 39 43 44 45 43 44 45 20 42 20 42 19 42 19 100.0764 -31.914 -34.1205 -166.1109 -147.3117 80.6979 -167.7555 10.2749 -35.695 142.3354 74.3394 -107.6302 -86.8967 37.621 150.6147 41.2158 165.7335 -81.2729 -172.5458 66.7324 -55.8535 58.1567 -62.5652 174.849 69.6749 -52.9006 -170.7457 -54.514 -177.0894 65.0655 -169.1882 68.2364 -49.6087 -176.5226 -54.9506 61.0833 -52.2737 69.2983 -174.6677 63.653 -174.775 -58.7411 -179.0441 59.0599 -56.111 59.019 -62.877 -178.0478 -56.6927 -178.5887 66.2404 -43.5661 137.7692 77.8162 -100.8485 -166.6733 14.662 178.6492 -0.7313 0.7318 -178.6487 -178.7533 -0.0228 -0.8263 177.9042 -178.4173 2.2114 0.2736 -179.0977 178.4189 -1.7361 -0.2889 179.5561 -0.1675 179.9385 179.2067 -0.6873 0.3594 -179.9733 -178.344 1.3233 -0.0525 -179.7892 179.3247 -0.4119 0.0818 179.8649 -179.7627 0.0204 -0.2571 179.6368 -179.14 0.7538 0.1583 -179.5081 179.0345 -0.6319 71.5597 -168.4934 -47.5848 -107.2981 12.6488 133.5574 -0.1601 -179.8539 179.5754 -0.1184 0.1456 179.8394 -179.637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.26309999999984 AuxInfo=1/0/N:22,10,21,19,20,7,5,14,15,8,17,18,12,13,6,16,11,9,4,2,3,1/E:(4,5)(8,9)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:45SO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s4;s8;s9;s9;s11;s11;;s12s16;s13s16;s14;s15;s19s20;s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456246 0.000000 1.451193 2.505615 0.000000 1.730467 2.601659 2.545448 0.000000 3.541659 3.693610 3.797993 2.578523 0.000000 2.733626 3.471854 2.912706 1.487000 1.538190 0.000000 3.486850 3.245582 3.554818 3.278444 1.532029 2.568632 0.000000 4.931518 4.417731 5.036672 4.689227 2.533196 3.920579 1.536652 0.000000 1.726777 2.586673 2.612475 2.701663 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1.405553 0.000000 4.008333 4.279438 4.930985 4.863338 7.234731 6.308494 7.325668 8.614885 2.422428 4.842975 9.090167 2.798937 1.394111 8.501892 10.348370 1.406650 2.429985 0.000000 6.346578 5.322024 6.309773 7.077167 5.887129 6.841810 4.400156 3.807631 7.781532 7.477469 2.427622 8.943919 7.984068 1.396146 2.795519 10.293009 10.130553 9.289958 0.000000 7.517488 6.823262 7.178456 7.924367 6.130624 7.236818 4.761990 3.807935 9.145293 8.496966 2.428002 10.126202 9.640971 2.795773 1.398174 11.840179 11.433277 11.003075 2.418637 0.000000 7.376159 6.499486 7.138608 8.028834 6.572503 7.586975 5.093772 4.312965 8.886183 8.539085 2.807527 9.962971 9.206280 2.424323 2.424278 11.458026 11.195763 10.524487 1.399404 1.397547 0.000000 6.021633 6.622443 6.658805 6.639969 9.185823 8.014220 9.463705 10.850618 4.295002 6.696757 11.401875 3.793442 3.792345 10.898768 12.609887 1.491836 2.512520 2.513105 11.681048 13.290268 12.863051 0.000000 3.898164 3.823486 4.496739 2.786439 1.106654 2.185981 2.171762 2.790465 5.262288 2.676509 4.199330 6.043208 5.955872 4.751387 5.295190 7.800189 7.280668 7.207340 6.144202 6.574651 6.938201 9.218011 0.000000 4.534813 4.777020 4.585485 3.475344 1.109298 2.157083 2.169461 2.720879 6.038985 3.959448 4.115009 6.583839 6.997285 5.057706 4.833178 8.669420 7.911049 8.258545 6.362105 6.187734 6.848183 10.110433 1.762055 0.000000 2.782215 3.708283 2.377828 2.117224 2.189994 1.119152 2.744393 4.163070 4.121292 3.439592 5.115159 4.379601 5.356202 5.628994 5.927197 6.692241 5.744657 6.521451 6.783960 7.035379 7.416385 8.124608 3.108769 2.589735 0.000000 3.624755 4.467499 3.803048 2.100237 2.172247 1.115671 3.498811 4.681127 4.641902 2.803572 5.960312 4.811412 5.766893 6.564510 6.849427 6.935846 6.028258 6.817063 7.863424 8.104661 8.556534 8.289765 2.596855 2.368149 1.784188 0.000000 2.849935 2.259710 3.191951 3.040899 2.185074 2.867387 1.113186 2.175377 4.498468 3.535187 2.775419 5.547885 5.085404 2.815723 4.047386 7.252337 6.847853 6.476554 4.093980 5.021238 5.044723 8.731183 2.518735 3.097596 3.111147 3.913587 0.000000 3.556001 3.563235 3.166101 3.596830 2.182489 2.772625 1.108492 2.178207 5.272572 4.535605 2.723101 6.009269 6.173835 3.348723 3.502572 8.068343 7.394359 7.528022 4.448333 4.567467 4.966247 9.557571 3.095309 2.573306 2.480193 3.712517 1.767474 0.000000 5.221791 4.541356 5.607992 4.848431 2.799689 4.259905 2.180320 1.110009 6.793260 4.844636 2.144213 7.826771 7.263409 2.819483 3.233470 9.463761 9.103455 8.621272 4.130990 4.424352 4.787076 10.914335 2.599128 3.079610 4.749283 4.941598 2.511323 3.096827 0.000000 5.653481 5.339682 5.624283 5.187232 2.728458 4.151163 2.178315 1.108269 7.340961 5.570644 2.161198 8.165670 8.080309 3.440917 2.609968 10.112406 9.526391 9.451988 4.587436 4.005255 4.815659 11.595102 3.073823 2.445307 4.340827 4.714771 3.094652 2.576634 1.765296 0.000000 3.668233 4.042302 4.674938 2.134185 3.125155 2.653266 4.289415 5.289509 4.198799 1.103080 6.565155 4.701371 4.802602 6.809746 7.756339 6.110588 5.647134 5.731712 8.153569 8.959439 9.138328 7.371714 2.602423 3.790891 3.706504 2.528527 4.183817 4.979789 5.046166 5.652846 0.000000 2.966996 2.705831 4.211688 2.177256 2.989855 2.972414 3.548305 4.464326 3.727258 1.104888 5.503199 4.711227 4.021018 5.455363 6.829299 5.914962 5.717436 5.161154 6.740546 7.893043 7.859167 7.259208 2.385137 3.971064 3.915190 3.472538 3.051888 4.377574 4.117686 5.136352 1.785024 0.000000 2.932153 3.279085 4.223923 2.120817 4.134036 3.413724 4.866970 6.032989 2.846640 1.103992 7.050543 3.501133 3.164326 6.961605 8.342944 4.489913 4.271452 3.999126 8.180985 9.383783 9.316614 5.749967 3.770684 5.043566 4.218635 3.639401 4.375046 5.451059 5.831680 6.639297 1.771830 1.794732 0.000000 2.872334 4.251151 2.842712 3.153904 5.454692 4.028810 5.868667 7.400380 2.166860 4.134087 8.114143 1.094945 3.416250 8.079986 9.113259 3.417099 2.157991 3.893856 9.044161 9.978464 9.951232 4.668968 5.901127 6.160594 3.786819 4.283478 5.541476 5.688274 7.776751 7.882736 4.715848 4.978610 3.888188 0.000000 2.856946 2.456211 4.032979 3.929446 5.824983 5.279821 5.655245 6.781925 2.166300 3.832630 7.149952 3.416113 1.097514 6.463412 8.452150 3.421040 3.895406 2.161934 7.258703 9.072519 8.544569 4.673384 5.734489 6.920108 5.589906 6.027644 4.675445 5.987228 6.723758 7.716851 4.891349 3.740921 3.331567 4.322130 0.000000 4.645016 3.491081 4.986292 5.218052 4.272600 5.185606 2.955365 2.731286 6.065508 5.417869 2.165309 7.302528 6.234310 1.090277 3.413491 8.606907 8.480219 7.575580 2.157890 3.885989 3.411139 10.015612 4.333486 4.986572 5.377329 6.203964 2.324886 3.413231 2.774000 3.803133 6.114937 4.616547 6.102206 7.485239 5.489712 0.000000 7.111326 6.688699 6.767758 7.066558 4.846941 6.069753 3.828665 2.731576 8.832772 7.644526 2.163889 9.675027 9.539808 3.412562 1.087292 11.628992 11.049683 10.929834 3.882776 2.154742 3.406470 13.117727 5.344202 4.580123 5.928494 6.737665 4.527132 3.685074 3.488065 2.352831 7.875752 7.170955 8.658218 9.369849 9.111348 4.315957 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0.05729 0.20884 1.17437 0.81402 0.75253 0.53838 0.88361 0.90738 0.83851 0.13437 0.19216 0.23655 1.17443 0.81400 0.76521 0.36453 0.91667 0.75888 0.90379 -0.13202 0.14734 -0.19586 1.17436 0.81403 0.75281 0.54019 0.92581 0.79214 0.91299 0.12249 0.21290 0.13203 1.17436 0.81403 0.75220 0.54078 0.91636 0.79462 0.92049 0.06067 0.23418 0.17263 1.17439 0.81411 0.75529 0.51409 0.88277 0.90818 0.83058 0.04081 0.12942 0.19621 1.17439 0.81412 0.75599 0.50182 0.89624 0.89485 0.82991 0.18023 0.00672 0.17065 1.17438 0.81415 0.75440 0.51759 0.88682 0.90900 0.82823 0.08867 0.14213 0.13757 1.17415 0.81431 0.72432 0.72628 0.88312 0.93101 0.93929 0.14328 0.23119 0.24925 0.51617 0.27390 0.51253 0.29059 0.50294 0.23318 0.51047 0.25752 0.50836 0.23535 0.51163 0.26285 0.51174 0.28328 0.51526 0.28764 0.50941 0.24618 0.51000 0.24029 0.51191 0.24385 0.51075 0.21798 0.50731 0.20395 0.51834 0.23563 0.52153 0.24226 0.51771 0.23326 0.51776 0.23269 0.52023 0.25408 0.52071 0.25514 0.52059 0.25101 0.50717 0.24686 0.51149 0.25681 0.51144 0.25704 5.4259 -2.6731 1.1552 6.1580 -109.9082 -131.7911 -139.0015 4.2877 5.7782 6.1295 16.9920 -4.8908 -12.1012 4.2877 5.7782 6.1295 155.2051 36.7165 56.7510 -32.1996 63.6972 -18.6623 6.6902 10.4515 26.9257 -1.8935 -11195.5897 -1682.6571 -838.2795 113.4195 346.4736 -43.6803 -178.5448 137.3095 -172.7262 -2298.6004 -2178.1210 -418.5245 21.8427 39.8893 21.2501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.26309999999984 AuxInfo=1/0/N:22,10,21,19,20,7,5,14,15,8,17,18,12,13,6,16,11,9,4,2,3,1/E:(4,5)(8,9)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:45SO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s4;s8;s9;s9;s11;s11;;s12s16;s13s16;s14;s15;s19s20;s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643754 0.000000 1.630658 2.850269 0.000000 1.913796 2.973764 2.820261 0.000000 3.667316 4.085556 3.917150 2.613395 0.000000 2.838004 3.833639 3.036074 1.494929 1.547802 0.000000 3.517130 3.463620 3.658765 3.281822 1.543823 2.594039 0.000000 4.934377 4.525787 5.137942 4.669151 2.571525 3.967533 1.548027 0.000000 1.881035 2.823023 2.866219 2.907018 5.290703 4.186647 5.357888 6.752216 0.000000 2.787348 3.164661 4.092930 1.482499 3.057159 2.541083 3.720829 4.786501 3.470888 0.000000 5.503610 4.777124 5.607733 5.709955 3.950272 5.176864 2.583929 1.526886 7.314111 5.852340 0.000000 2.834831 4.109931 3.216470 3.484051 5.913810 4.568888 6.180434 7.668120 1.404889 4.298176 8.321507 0.000000 2.825815 3.029471 4.048132 3.840441 6.158024 5.243780 6.106143 7.344402 1.402499 3.913214 7.783275 2.471895 0.000000 5.086883 4.047759 5.316864 5.709829 4.558420 5.513430 3.071681 2.572659 6.767663 5.812304 1.421116 7.885878 7.060640 0.000000 6.846150 6.158123 6.782485 7.025087 5.035151 6.338581 3.787568 2.554984 8.677197 7.204294 1.418935 9.638895 9.174835 2.437345 0.000000 4.682490 5.371605 5.433788 5.379156 7.939908 6.710150 8.139807 9.511112 2.801738 5.643813 10.055745 2.468549 2.467679 9.402878 11.430125 0.000000 4.144179 5.219692 4.581786 4.726564 7.246290 5.884666 7.548148 9.013253 2.409738 5.319656 9.646524 1.410527 2.834257 9.135428 10.982245 1.422458 0.000000 4.141401 4.432769 5.196354 4.994435 7.447443 6.419444 7.491384 8.745887 2.411198 5.019072 9.195111 2.835583 1.414155 8.445247 10.585547 1.418638 2.444307 0.000000 6.154495 4.998079 6.286121 7.001736 5.949787 6.857877 4.438619 3.870191 7.726657 7.114495 2.463101 8.861321 7.909522 1.412715 2.814351 10.246330 10.055928 9.241663 0.000000 7.677144 6.825240 7.570415 8.114057 6.325962 7.540832 4.965215 3.862634 9.448555 8.294600 2.467757 10.456098 9.847474 2.823628 1.413771 12.137689 11.763151 11.235561 2.440963 0.000000 7.382594 6.336542 7.357510 8.109257 6.718088 7.770971 5.234519 4.382700 9.029857 8.260698 2.856163 10.109937 9.284850 2.454263 2.448962 11.599598 11.344606 10.628195 1.414503 1.413505 0.000000 6.199964 6.836355 6.897060 6.829323 9.415116 8.155920 9.653036 11.016907 4.319378 7.017201 11.553784 3.854804 3.859865 10.865380 12.930446 1.517723 2.551167 2.555297 11.664081 13.612669 13.030281 0.000000 4.145917 4.349100 4.737035 2.862050 1.109697 2.192504 2.187566 2.764096 5.612723 2.742526 4.215006 6.334253 6.300932 4.825166 5.310216 8.142678 7.583562 7.558482 6.235810 6.621658 7.020138 9.581890 0.000000 4.602245 5.125500 4.566852 3.502964 1.109657 2.152496 2.179851 2.844287 6.210050 4.038249 4.256481 6.683934 7.169620 5.118692 5.093048 8.826060 8.024172 8.431234 6.462706 6.445363 7.039883 10.286783 1.771486 0.000000 2.769914 3.963116 2.355731 2.094898 2.191828 1.106964 2.802213 4.270813 4.159535 3.427468 5.296630 4.368419 5.373489 5.582982 6.386260 6.703514 5.738272 6.530320 6.835101 7.509114 7.710340 8.152392 3.109579 2.544154 0.000000 3.717132 4.820111 3.890745 2.069322 2.190331 1.109358 3.536807 4.757790 4.749396 2.905847 6.084409 4.902556 5.826983 6.536188 7.173996 7.006098 6.108736 6.866672 7.901047 8.439535 8.764722 8.370943 2.565341 2.418076 1.782963 0.000000 2.805147 2.418012 3.296847 2.954156 2.180980 2.807575 1.106023 2.176363 4.607981 3.245494 2.823768 5.602141 5.197821 2.785870 4.198851 7.368795 6.919929 6.603929 4.133114 5.196151 5.175231 8.876714 2.583263 3.093631 3.063581 3.853902 0.000000 3.594323 3.749838 3.238648 3.674891 2.181316 2.854535 1.107313 2.185985 5.461049 4.447706 2.817135 6.143878 6.348403 3.254569 3.832753 8.254179 7.545102 7.714167 4.458941 4.901040 5.165720 9.768588 3.099725 2.503489 2.615213 3.809372 1.767983 0.000000 5.204010 4.657275 5.711817 4.735552 2.790856 4.217895 2.169987 1.111680 6.901172 4.507258 2.163707 7.898188 7.348266 2.995618 3.143955 9.567483 9.182313 8.722202 4.278288 4.387283 4.849860 11.044021 2.523409 3.194102 4.766475 4.911618 2.508643 3.090543 0.000000 5.700786 5.501936 5.714878 5.232624 2.786781 4.258970 2.184488 1.108359 7.530427 5.446826 2.161800 8.323544 8.235313 3.459804 2.628526 10.298154 9.694891 9.623304 4.619272 4.037609 4.857138 11.806261 3.033522 2.607597 4.509489 4.878227 3.092335 2.559949 1.773369 0.000000 3.760630 4.260648 4.900306 2.091858 3.235631 2.755207 4.252024 5.200743 4.320148 1.105634 6.435665 4.927025 4.796686 6.585633 7.714640 6.242526 5.861599 5.754964 7.935523 8.898424 9.000424 7.527184 2.714230 4.024176 3.775001 2.702021 4.010298 5.020366 4.827244 5.694470 0.000000 3.089039 2.926424 4.403105 2.191860 2.859641 2.909602 3.221227 4.032588 4.088280 1.108125 5.025816 5.109497 4.363911 4.973098 6.378484 6.386867 6.169369 5.576826 6.271937 7.439805 7.399187 7.778352 2.369589 3.905994 3.801617 3.469433 2.662214 4.117464 3.613830 4.795009 1.799339 0.000000 2.905220 3.181134 4.400655 2.122093 4.121147 3.467178 4.625617 5.693652 2.994026 1.103831 6.616538 3.894114 3.128661 6.377425 8.007033 4.811634 4.706212 4.104164 7.586568 9.003903 8.824197 6.123801 3.828073 5.120459 4.211161 3.801707 3.973098 5.295770 5.387688 6.439681 1.787124 1.798203 0.000000 2.948390 4.465404 2.841165 3.379812 5.585912 4.150616 5.945224 7.481775 2.176903 4.484861 8.202008 1.094256 3.455533 7.911073 9.454527 3.467316 2.192111 3.929604 8.928667 10.324971 10.092390 4.741835 6.140752 6.214150 3.765225 4.400267 5.543917 5.779217 7.817637 8.017408 5.013054 5.325405 4.332674 0.000000 2.924316 2.514723 4.312880 3.999344 6.027527 5.369193 5.801248 6.880203 2.169620 3.817411 7.204563 3.452645 1.095033 6.385336 8.595356 3.469986 3.928675 2.201285 7.176404 9.202821 8.575284 4.754377 6.078001 7.097748 5.596495 6.064401 4.794030 6.146219 6.805028 7.848845 4.789535 3.993523 3.058533 4.341830 0.000000 4.165105 2.992072 4.611779 4.908515 4.212245 4.953490 2.811583 2.791903 5.763132 4.961710 2.187550 6.940611 5.986525 1.096416 3.437435 8.354981 8.149185 7.366649 2.169562 3.919866 3.440265 9.807882 4.446169 4.969830 5.074961 6.009129 2.155354 3.118058 3.068823 3.835786 5.826408 4.156101 5.422309 7.056240 5.291733 0.000000 7.396637 6.877851 7.269427 7.336851 5.076418 6.468657 4.071720 2.748221 9.258567 7.534643 2.176981 10.142115 9.847092 3.433049 1.097676 12.042414 11.513610 11.261069 3.912010 2.176228 3.440590 13.554233 5.327334 4.908778 6.541726 7.179011 4.708621 4.119749 3.306994 2.365958 7.908523 6.750973 8.428801 9.873872 9.325554 4.347952 0.000000 5.003538 6.207878 5.203028 5.440624 7.904165 6.458452 8.300794 9.803683 3.405932 6.136300 10.484269 2.168856 3.930538 10.037405 11.789847 2.181846 1.096288 3.438290 10.969147 12.596551 12.223630 2.752022 8.290478 8.586962 6.229803 6.553567 7.763222 8.225814 10.018208 10.413008 6.564366 7.053228 5.591200 2.520494 5.024875 9.084728 12.273414 0.000000 4.997368 5.000819 6.142320 5.849358 8.228137 7.306758 8.206629 9.360942 3.406297 5.667302 9.733797 3.931404 2.171655 8.895314 11.123326 2.178734 3.438912 1.095833 9.608728 11.706066 11.016505 2.761397 8.248162 9.252752 7.487430 7.772871 7.255072 8.497638 9.256306 10.292036 6.393892 6.112095 4.671758 5.025379 2.532434 7.804001 11.846910 4.345866 0.000000 6.208094 4.912718 6.414525 7.283806 6.595898 7.339116 5.099153 4.744824 7.600381 7.367819 3.451250 8.776695 7.634589 2.173728 3.910495 9.954410 9.880362 8.896950 1.096179 3.436240 2.179817 11.313513 6.873643 7.219623 7.292926 8.416875 4.591611 5.110072 5.082515 5.585834 8.275332 6.557785 7.691831 8.947669 6.852156 2.487548 5.008152 10.822008 9.177628 0.000000 8.719385 7.911468 8.533693 9.108753 7.190727 8.446866 5.899545 4.732422 10.507606 9.307929 3.456284 11.483381 10.933735 3.919934 2.178161 13.208188 12.803534 12.322364 3.437390 1.096338 2.180394 14.685977 7.486990 7.190356 8.389454 9.299651 6.223259 5.785363 5.243719 4.713847 9.864675 8.455423 10.050252 11.309853 10.297525 5.016176 2.501647 13.615564 12.798976 4.346611 0.000000 8.252368 7.149385 8.194066 9.099277 7.796688 8.808753 6.298948 5.478694 9.828481 9.252037 3.952175 10.915804 10.017136 3.447726 3.444194 12.315381 12.110626 11.320508 2.183467 2.182676 1.096015 13.711293 8.105848 8.121114 8.706891 9.818909 6.190498 6.180600 5.923321 5.931797 10.025996 8.389659 9.760217 10.928051 9.281138 4.343281 4.347575 12.994558 11.656365 2.515472 2.516790 0.000000 6.660062 7.304207 7.159337 7.486975 10.025631 8.749939 10.168865 11.556715 4.818303 7.816594 12.005049 4.255502 4.441190 11.263197 13.350454 2.173946 2.948758 3.205593 11.978819 13.963665 13.328989 1.106735 10.286481 10.875404 8.621468 9.015441 9.394002 10.180026 11.667586 12.345943 8.389524 8.552205 6.975618 5.053231 5.329535 10.227899 14.005255 2.954713 3.398933 11.577082 15.023324 13.957431 0.000000 6.691888 7.105066 7.563167 7.322035 9.889583 8.724338 10.083529 11.369273 4.841153 7.307330 11.864263 4.643640 4.081588 11.110630 13.256229 2.180856 3.465906 2.672420 11.867434 13.900907 13.260310 1.103004 9.960118 10.818370 8.816944 8.971693 9.239047 10.285581 11.311010 12.213524 7.824299 7.986157 6.322579 5.615967 4.794566 10.029946 13.918325 3.811573 2.426039 11.459914 14.987060 13.913259 1.782805 0.000000 6.691661 7.489774 7.347791 7.059602 9.668363 8.333741 10.067445 11.462551 4.836072 7.254755 12.117021 4.161024 4.564611 11.529445 13.496879 2.179031 2.798016 3.359700 12.409786 14.260328 13.760370 1.105000 9.811308 10.479753 8.358182 8.403854 9.368023 10.197279 11.471881 12.189179 7.618240 8.115258 6.393080 4.909650 5.510521 10.481575 14.054576 2.667484 3.644799 12.128109 15.327980 14.489582 1.778754 1.786849 0.000000 0.5779696 0.1028509 0.0938444 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 13641 LenP2D= 41409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.31D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1300.76575418562 -1300.78336848746 -0.017614301835 -1301.21789652819 -0.434528040735 -1301.36709180131 -0.149195273118 -1301.44896657394 -0.081874772628 -1301.45282780502 -0.003861231079 -1301.45319822477 -0.000370419748 -1301.45354064130 -0.000342416530 -1301.45354628499 -0.000005643688 -1301.45332276077 0.000223524220 -1301.45332245503 0.000000305733 -1301.45332331724 -0.000000862211 -1301.45332348678 -0.000000169538 -1301.45332351591 -0.000000029124 -1301.45332351929 -0.000000003387 -1301.45332351935 -0.000000000060 -1301.45332351948 -0.000000000124 -1301.45332351942 0.000000000057 -1301.45332352 18 1.297674483394e+03 -6.895948170063e+03 2.372956583461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13471373e+00 -1.05167867e+00 4.54506846e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 7 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 1 1 1 1 0.074038279 -0.082415275 0.007961610 -0.084383107 0.057895924 0.148648215 -0.051507753 0.061961770 -0.161566898 -0.001679491 -0.051595923 0.000214822 -0.000258102 -0.000321292 -0.000390360 0.002198615 -0.004171264 -0.016635157 0.003230243 0.003302706 0.003776871 -0.001184533 -0.004805785 0.001775483 0.057691985 0.008933173 0.010605646 0.006565185 0.002096041 0.001460374 0.000179309 -0.010920929 -0.000465898 -0.005617719 -0.005482367 -0.015701498 -0.014345135 0.002338742 0.013263037 0.005434754 0.000051998 0.002657783 -0.001645960 -0.000936352 -0.001915976 0.006144717 -0.000016191 0.003431329 -0.000976190 -0.000061667 -0.001274802 0.002234273 0.000731344 -0.001049299 0.003851217 0.007339999 0.006148148 -0.009209750 0.001666818 -0.005674583 -0.005058409 0.008072041 0.001069923 0.013223397 0.002829776 0.001758516 0.000531908 -0.001071739 0.001286440 0.000374386 0.000447758 -0.001759238 0.001149497 -0.003313103 0.007309586 0.001841836 0.004463631 0.002621094 -0.002441512 -0.003476238 -0.003237710 -0.000681439 -0.001807937 -0.000474785 0.002796965 -0.000532961 0.000152290 -0.000312300 0.001276808 -0.001275757 -0.000593482 0.000897384 -0.004585928 -0.001832333 0.001314500 0.001397216 0.000455198 0.000827512 0.001585063 -0.001699159 -0.000502310 0.000126572 -0.000956214 -0.001071813 -0.001996673 0.003382879 -0.000678119 0.002325548 -0.001345128 -0.005405052 -0.003287537 0.003300654 -0.001108302 -0.003207438 0.001799873 0.001451955 0.004096521 0.001509050 0.003894456 0.003144299 -0.004932673 0.000905057 -0.002715917 -0.003400075 0.005204985 0.000619232 0.001430541 0.003515190 -0.000979585 -0.000392268 0.000307996 0.003754386 0.001087969 -0.002032944 -0.002994964 0.161566898 0.025233203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1301.52661471558 -1301.52670591363 -0.000091198052 -1301.52670401699 0.000001896642 -1301.52667613812 0.000027878874 -1301.52667514640 0.000000991716 -1301.52667642806 -0.000001281659 -1301.52667659511 -0.000000167048 -1301.52667665602 -0.000000060917 -1301.52667667043 -0.000000014405 -1301.52667667081 -0.000000000382 -1301.52667667091 -0.000000000101 -1301.52667667089 0.000000000026 -1301.52667667 12 1.295759427832e+03 -6.797612596388e+03 2.325319151304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -88.289899 -18.762677 -18.761422 -14.038819 -9.959374 -9.942224 -9.936422 -9.935325 -9.933316 -9.932425 -9.928664 -9.928580 -9.909407 -9.899745 -9.896311 -9.892136 -9.890474 -9.889945 -9.889611 -9.889256 -9.884779 -9.881344 -7.881151 -5.901113 -5.899387 -5.898092 -0.966108 -0.873493 -0.840583 -0.808738 -0.761980 -0.734390 -0.718119 -0.702360 -0.684090 -0.665939 -0.657355 -0.646459 -0.623708 -0.598732 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0.20506 0.00085 1.17425 0.81437 0.73396 0.69955 0.96101 0.92373 0.80204 0.22483 0.20273 0.08753 1.17443 0.81398 0.75717 0.39846 0.90606 0.88562 0.77758 -0.20036 -0.14298 0.13041 1.17439 0.81404 0.75713 0.53102 0.91012 0.77074 0.93022 -0.02603 0.20684 0.16219 1.17439 0.81404 0.75547 0.54539 0.93793 0.76450 0.91023 0.05824 0.19522 0.10936 1.17438 0.81402 0.75082 0.56885 0.93882 0.89405 0.78196 0.20269 0.04622 0.22028 1.17440 0.81406 0.75166 0.55373 0.90751 0.90857 0.79394 0.10369 0.18955 0.25371 1.17446 0.81405 0.76284 0.38676 0.90624 0.75596 0.89688 -0.12047 0.15815 -0.18680 1.17440 0.81406 0.75293 0.55331 0.91661 0.78291 0.91072 0.10718 0.21800 0.11050 1.17440 0.81405 0.75334 0.55177 0.90462 0.78458 0.91897 0.06903 0.24173 0.18024 1.17442 0.81413 0.75495 0.52779 0.90917 0.91252 0.78080 0.00125 0.13594 0.23226 1.17442 0.81415 0.75535 0.51575 0.92602 0.89454 0.78180 0.15808 -0.00682 0.21008 1.17442 0.81418 0.75437 0.53073 0.90965 0.90911 0.78494 0.03778 0.12272 0.21150 1.17419 0.81433 0.72337 0.73393 0.87148 0.92749 0.93574 0.14344 0.22563 0.25014 0.51464 0.28648 0.51157 0.28447 0.50549 0.22223 0.50971 0.24746 0.51292 0.26083 0.51139 0.25909 0.51041 0.28290 0.51441 0.28387 0.50683 0.24877 0.50838 0.24501 0.51130 0.24110 0.50852 0.21531 0.50595 0.19948 0.51411 0.23071 0.51721 0.25672 0.51416 0.24358 0.51465 0.24150 0.51645 0.25975 0.51678 0.26272 0.51642 0.25956 0.50580 0.25194 0.51053 0.26077 0.50777 0.25951 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 S O O N 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 H H H H 0.910869 -0.540006 -0.534614 -0.258520 -0.361529 -0.463647 -0.368894 -0.532232 -0.022389 -0.623993 0.499605 -0.230662 -0.264769 -0.392083 -0.450809 0.451921 -0.340622 -0.392732 -0.243231 -0.223379 -0.249390 -0.799728 0.198886 0.203961 0.272273 0.242833 0.226251 0.229524 0.206681 0.201724 0.244394 0.246612 0.247606 0.276175 0.294570 0.255180 0.226075 0.242256 0.243847 0.223800 0.220491 0.224018 0.242262 0.228695 0.232721 0.00000 2.05257460e+00 -1.28956255e+00 5.19254181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2171 -3.2777 1.3198 6.3011 -108.1810 -131.7738 -141.3130 5.6749 4.8170 6.1484 18.9083 -4.6845 -14.2238 5.6749 4.8170 6.1484 136.7237 28.7613 59.3399 -38.1784 56.0858 -4.1947 17.4415 4.8592 26.5264 -3.7168 -11143.0853 -1736.2599 -897.5250 106.7311 243.6691 -117.4581 -203.9036 174.0540 -203.3099 -2383.4416 -2293.5721 -434.3248 32.0684 40.6319 10.3198 0 -1301.5266767 6.715E-9 3.474E-6 14.0578225,-3.482812,-10.5750105,4.2191757,3.5813159,4.5711537 C01 [X(C18H23N1O2S1)] 2.0525746 -1.2895626 0.5192542 @ -0.000006060 0.000007327 -0.000020721 0.000001300 -0.000004498 0.000002389 0.000004741 0.000000250 0.000017538 0.000002147 0.000000256 0.000006815 -0.000001084 0.000001349 -0.000000777 -0.000002795 -0.000002752 -0.000011013 0.000001277 -0.000001947 -0.000002332 0.000001192 -0.000000507 0.000000232 -0.000000717 0.000001738 -0.000001497 -0.000001646 -0.000002075 0.000004152 -0.000003658 -0.000003379 -0.000006446 0.000001360 0.000003467 -0.000000156 0.000000794 0.000002465 0.000000113 0.000000681 0.000001877 0.000005384 0.000003248 -0.000000491 0.000003279 0.000001320 -0.000001495 0.000002591 -0.000002466 0.000002000 -0.000000866 -0.000000981 -0.000002032 -0.000001173 0.000001017 -0.000004097 0.000003659 -0.000000797 0.000002119 0.000004844 -0.000002745 -0.000002835 0.000002887 0.000001854 -0.000001948 0.000001652 -0.000000107 -0.000000702 -0.000003866 -0.000000110 0.000001639 -0.000002502 -0.000002319 0.000003111 -0.000001528 -0.000000363 0.000003841 -0.000003303 0.000000640 -0.000000998 -0.000001086 0.000000305 0.000000958 0.000000380 0.000001683 -0.000002127 -0.000000589 -0.000001261 0.000001025 0.000000303 0.000001692 -0.000000206 -0.000005776 0.000003491 -0.000000838 -0.000002769 -0.000000186 -0.000000662 -0.000001985 0.000000259 0.000002550 -0.000001046 0.000000133 -0.000002186 0.000000996 0.000000104 0.000000330 0.000002884 -0.000000169 -0.000000618 0.000000165 -0.000000305 0.000001765 -0.000001298 0.000000419 -0.000002128 0.000001269 0.000000357 -0.000001964 0.000004538 -0.000000425 -0.000001357 0.000002702 0.000000070 -0.000001421 0.000004908 -0.000000304 0.000002862 -0.000000536 -0.000000754 0.000000074 -0.000000819 -0.000000825 0.000002260 -0.000001595 294.26309999999984 AuxInfo=1/0/N:22,10,21,19,20,7,5,14,15,8,17,18,12,13,6,16,11,9,4,2,3,1/E:(4,5)(8,9)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:45SO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s4;s8;s9;s9;s11;s11;;s12s16;s13s16;s14;s15;s19s20;s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000225599 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.26309999999984 0 1 AuxInfo=1/0/N:22,10,21,19,20,7,5,14,15,8,17,18,12,13,6,16,11,9,4,2,3,1/E:(4,5)(8,9)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:45SO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s4;s8;s9;s9;s11;s11;;s12s16;s13s16;s14;s15;s19s20;s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18711.inp" -scrdir="/scratch/" chk=000225599-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 000225599 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 32 16 16 14 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 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 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 0 0 0 2 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 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 (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| 0.000252 0.000056 0.109636 0.025804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.729585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.0073681417 274 632 274 85 85 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 45 45 45 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 0 294.26309999999984 AuxInfo=1/0/N:22,10,21,19,20,7,5,14,15,8,17,18,12,13,6,16,11,9,4,2,3,1/E:(4,5)(8,9)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:45SO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s4;s8;s9;s9;s11;s11;;s12s16;s13s16;s14;s15;s19s20;s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643755 0.000000 1.630658 2.850269 0.000000 1.913796 2.973764 2.820260 0.000000 3.667316 4.085556 3.917150 2.613395 0.000000 2.838004 3.833639 3.036073 1.494929 1.547803 0.000000 3.517130 3.463620 3.658764 3.281821 1.543823 2.594039 0.000000 4.934378 4.525788 5.137941 4.669151 2.571524 3.967533 1.548027 0.000000 1.881035 2.823023 2.866220 2.907018 5.290704 4.186646 5.357888 6.752216 0.000000 2.787348 3.164661 4.092930 1.482499 3.057159 2.541083 3.720829 4.786501 3.470887 0.000000 5.503611 4.777124 5.607733 5.709955 3.950272 5.176864 2.583929 1.526886 7.314111 5.852340 0.000000 2.834830 4.109931 3.216470 3.484052 5.913810 4.568888 6.180433 7.668120 1.404889 4.298175 8.321507 0.000000 2.825815 3.029471 4.048132 3.840442 6.158025 5.243780 6.106143 7.344403 1.402499 3.913214 7.783276 2.471895 0.000000 5.086883 4.047759 5.316863 5.709830 4.558420 5.513430 3.071682 2.572659 6.767663 5.812305 1.421116 7.885878 7.060640 0.000000 6.846151 6.158123 6.782485 7.025087 5.035151 6.338581 3.787568 2.554984 8.677197 7.204293 1.418935 9.638894 9.174835 2.437344 0.000000 4.682490 5.371605 5.433788 5.379157 7.939909 6.710150 8.139807 9.511112 2.801738 5.643813 10.055745 2.468549 2.467679 9.402879 11.430125 0.000000 4.144178 5.219692 4.581787 4.726564 7.246291 5.884666 7.548148 9.013253 2.409738 5.319656 9.646524 1.410527 2.834257 9.135428 10.982245 1.422458 0.000000 4.141401 4.432769 5.196354 4.994436 7.447444 6.419444 7.491384 8.745887 2.411198 5.019072 9.195111 2.835583 1.414155 8.445247 10.585547 1.418638 2.444307 0.000000 6.154495 4.998079 6.286120 7.001735 5.949787 6.857876 4.438619 3.870191 7.726657 7.114494 2.463101 8.861321 7.909523 1.412714 2.814351 10.246330 10.055928 9.241663 0.000000 7.677145 6.825240 7.570415 8.114056 6.325961 7.540832 4.965215 3.862634 9.448555 8.294600 2.467757 10.456097 9.847475 2.823627 1.413771 12.137689 11.763151 11.235561 2.440963 0.000000 7.382595 6.336542 7.357510 8.109257 6.718087 7.770971 5.234519 4.382700 9.029857 8.260698 2.856163 10.109937 9.284851 2.454262 2.448963 11.599599 11.344606 10.628195 1.414503 1.413505 0.000000 6.199964 6.836354 6.897060 6.829324 9.415116 8.155919 9.653036 11.016907 4.319378 7.017201 11.553783 3.854803 3.859864 10.865381 12.930446 1.517723 2.551166 2.555297 11.664081 13.612669 13.030281 0.000000 4.145917 4.349100 4.737035 2.862050 1.109696 2.192504 2.187566 2.764096 5.612724 2.742527 4.215006 6.334253 6.300933 4.825166 5.310215 8.142679 7.583562 7.558482 6.235810 6.621658 7.020138 9.581890 0.000000 4.602245 5.125500 4.566851 3.502963 1.109657 2.152496 2.179851 2.844286 6.210049 4.038249 4.256481 6.683933 7.169620 5.118692 5.093048 8.826060 8.024172 8.431234 6.462706 6.445363 7.039883 10.286783 1.771486 0.000000 2.769914 3.963116 2.355730 2.094898 2.191829 1.106964 2.802213 4.270813 4.159535 3.427468 5.296631 4.368419 5.373490 5.582982 6.386261 6.703514 5.738272 6.530320 6.835101 7.509114 7.710341 8.152392 3.109580 2.544154 0.000000 3.717132 4.820112 3.890745 2.069323 2.190332 1.109359 3.536807 4.757789 4.749397 2.905848 6.084409 4.902557 5.826984 6.536189 7.173996 7.006099 6.108737 6.866673 7.901047 8.439534 8.764722 8.370943 2.565341 2.418075 1.782963 0.000000 2.805147 2.418012 3.296847 2.954155 2.180980 2.807575 1.106023 2.176363 4.607980 3.245493 2.823768 5.602141 5.197821 2.785871 4.198852 7.368795 6.919929 6.603929 4.133114 5.196151 5.175231 8.876713 2.583263 3.093631 3.063582 3.853902 0.000000 3.594323 3.749838 3.238648 3.674891 2.181316 2.854536 1.107314 2.185985 5.461049 4.447707 2.817135 6.143878 6.348403 3.254570 3.832753 8.254180 7.545102 7.714167 4.458941 4.901040 5.165720 9.768587 3.099726 2.503489 2.615214 3.809372 1.767984 0.000000 5.204011 4.657275 5.711816 4.735552 2.790856 4.217895 2.169987 1.111680 6.901172 4.507258 2.163707 7.898188 7.348267 2.995619 3.143955 9.567484 9.182313 8.722202 4.278288 4.387283 4.849860 11.044022 2.523409 3.194102 4.766476 4.911618 2.508643 3.090543 0.000000 5.700786 5.501936 5.714877 5.232623 2.786780 4.258969 2.184488 1.108358 7.530426 5.446825 2.161801 8.323543 8.235313 3.459804 2.628527 10.298154 9.694891 9.623304 4.619272 4.037609 4.857139 11.806261 3.033522 2.607597 4.509489 4.878227 3.092335 2.559950 1.773369 0.000000 3.760631 4.260648 4.900306 2.091858 3.235631 2.755207 4.252024 5.200743 4.320148 1.105634 6.435666 4.927025 4.796687 6.585634 7.714639 6.242527 5.861599 5.754965 7.935523 8.898424 9.000424 7.527184 2.714230 4.024176 3.775001 2.702022 4.010298 5.020366 4.827245 5.694470 0.000000 3.089039 2.926424 4.403104 2.191860 2.859641 2.909602 3.221226 4.032588 4.088280 1.108125 5.025816 5.109497 4.363911 4.973098 6.378484 6.386868 6.169369 5.576826 6.271936 7.439805 7.399187 7.778352 2.369589 3.905995 3.801618 3.469434 2.662214 4.117464 3.613830 4.795009 1.799340 0.000000 2.905220 3.181134 4.400655 2.122093 4.121147 3.467178 4.625617 5.693652 2.994025 1.103831 6.616538 3.894114 3.128661 6.377426 8.007032 4.811634 4.706212 4.104164 7.586568 9.003902 8.824197 6.123802 3.828073 5.120459 4.211161 3.801708 3.973097 5.295771 5.387688 6.439680 1.787124 1.798203 0.000000 2.948389 4.465404 2.841166 3.379812 5.585913 4.150616 5.945224 7.481775 2.176902 4.484861 8.202008 1.094256 3.455533 7.911073 9.454527 3.467316 2.192111 3.929603 8.928667 10.324971 10.092391 4.741835 6.140752 6.214150 3.765225 4.400267 5.543917 5.779217 7.817637 8.017408 5.013054 5.325405 4.332673 0.000000 2.924317 2.514723 4.312880 3.999344 6.027527 5.369193 5.801248 6.880203 2.169620 3.817411 7.204563 3.452645 1.095033 6.385336 8.595357 3.469986 3.928675 2.201284 7.176404 9.202821 8.575285 4.754376 6.078001 7.097748 5.596495 6.064402 4.794030 6.146219 6.805029 7.848845 4.789535 3.993523 3.058533 4.341830 0.000000 4.165106 2.992073 4.611779 4.908515 4.212245 4.953490 2.811584 2.791903 5.763133 4.961710 2.187550 6.940611 5.986526 1.096416 3.437435 8.354982 8.149185 7.366649 2.169562 3.919866 3.440265 9.807883 4.446170 4.969831 5.074961 6.009130 2.155355 3.118059 3.068823 3.835787 5.826408 4.156101 5.422309 7.056240 5.291733 0.000000 7.396638 6.877851 7.269427 7.336851 5.076417 6.468658 4.071721 2.748221 9.258567 7.534643 2.176982 10.142115 9.847093 3.433049 1.097676 12.042415 11.513610 11.261069 3.912010 2.176228 3.440590 13.554233 5.327334 4.908779 6.541727 7.179011 4.708622 4.119749 3.306994 2.365959 7.908524 6.750973 8.428801 9.873872 9.325554 4.347952 0.000000 5.003538 6.207878 5.203029 5.440624 7.904166 6.458451 8.300794 9.803683 3.405932 6.136300 10.484269 2.168856 3.930538 10.037405 11.789848 2.181846 1.096289 3.438290 10.969147 12.596551 12.223631 2.752022 8.290478 8.586961 6.229803 6.553567 7.763222 8.225814 10.018208 10.413008 6.564366 7.053228 5.591200 2.520494 5.024875 9.084729 12.273414 0.000000 4.997368 5.000818 6.142320 5.849358 8.228137 7.306757 8.206628 9.360941 3.406296 5.667301 9.733796 3.931404 2.171655 8.895314 11.123325 2.178734 3.438912 1.095834 9.608727 11.706065 11.016505 2.761398 8.248161 9.252751 7.487430 7.772871 7.255071 8.497638 9.256306 10.292036 6.393891 6.112094 4.671758 5.025378 2.532433 7.804000 11.846910 4.345866 0.000000 6.208095 4.912718 6.414525 7.283806 6.595897 7.339116 5.099153 4.744825 7.600381 7.367819 3.451250 8.776695 7.634589 2.173728 3.910495 9.954411 9.880362 8.896950 1.096179 3.436240 2.179817 11.313513 6.873644 7.219623 7.292926 8.416875 4.591611 5.110072 5.082515 5.585834 8.275332 6.557785 7.691831 8.947670 6.852157 2.487548 5.008152 10.822009 9.177628 0.000000 8.719386 7.911468 8.533693 9.108754 7.190727 8.446867 5.899546 4.732422 10.507607 9.307929 3.456284 11.483382 10.933736 3.919934 2.178162 13.208188 12.803534 12.322364 3.437390 1.096339 2.180393 14.685978 7.486990 7.190357 8.389455 9.299652 6.223260 5.785363 5.243719 4.713848 9.864676 8.455423 10.050252 11.309853 10.297525 5.016176 2.501648 13.615565 12.798976 4.346611 0.000000 8.252368 7.149386 8.194066 9.099277 7.796688 8.808753 6.298948 5.478694 9.828481 9.252036 3.952175 10.915804 10.017136 3.447725 3.444194 12.315381 12.110626 11.320508 2.183467 2.182676 1.096014 13.711293 8.105848 8.121113 8.706891 9.818909 6.190498 6.180599 5.923320 5.931797 10.025996 8.389659 9.760217 10.928051 9.281138 4.343280 4.347574 12.994558 11.656365 2.515472 2.516789 0.000000 6.660062 7.304207 7.159338 7.486975 10.025631 8.749938 10.168864 11.556715 4.818303 7.816594 12.005049 4.255502 4.441190 11.263198 13.350454 2.173946 2.948758 3.205593 11.978819 13.963665 13.328990 1.106735 10.286481 10.875403 8.621468 9.015442 9.394001 10.180026 11.667586 12.345943 8.389524 8.552205 6.975618 5.053231 5.329534 10.227899 14.005255 2.954713 3.398933 11.577082 15.023325 13.957431 0.000000 6.691887 7.105066 7.563167 7.322035 9.889584 8.724338 10.083528 11.369273 4.841152 7.307330 11.864263 4.643639 4.081588 11.110630 13.256229 2.180856 3.465906 2.672420 11.867435 13.900907 13.260310 1.103004 9.960118 10.818369 8.816944 8.971694 9.239046 10.285581 11.311010 12.213524 7.824299 7.986156 6.322579 5.615967 4.794566 10.029947 13.918325 3.811573 2.426040 11.459915 14.987061 13.913259 1.782805 0.000000 6.691660 7.489774 7.347790 7.059602 9.668363 8.333741 10.067444 11.462550 4.836072 7.254755 12.117021 4.161024 4.564610 11.529445 13.496879 2.179031 2.798016 3.359700 12.409786 14.260327 13.760370 1.105000 9.811308 10.479753 8.358182 8.403855 9.368023 10.197279 11.471881 12.189178 7.618240 8.115258 6.393080 4.909650 5.510520 10.481575 14.054576 2.667483 3.644800 12.128109 15.327980 14.489581 1.778753 1.786848 0.000000 C18H23NO2S 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 0 294.26309999999984 AuxInfo=1/0/N:22,10,21,19,20,7,5,14,15,8,17,18,12,13,6,16,11,9,4,2,3,1/E:(4,5)(8,9)(11,12)(13,14)(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:45SO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s7;s1;s4;s8;s9;s9;s11;s11;;s12s16;s13s16;s14;s15;s19s20;s16;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5779696 0.1028509 0.0938444 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= 16653 NPrTT= 83151 LenC2= 13641 LenP2D= 41409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.31D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1300.80752201222 -1300.38351221846 0.424009793763 -1300.42964458496 -0.046132366500 -1300.82682949507 -0.397184910109 -1301.43072953275 -0.603900037685 -1301.36268081837 0.068048714377 -1301.35996562435 0.002715194027 -1301.52491402210 -0.164948397749 -1301.52628381555 -0.001369793452 -1301.52672462226 -0.000440806716 -1301.52675202551 -0.000027403242 -1301.52666641962 0.000085605889 -1301.52666319926 0.000003220357 -1301.52666699557 -0.000003796310 -1301.52666721669 -0.000000221119 -1301.52666728356 -0.000000066870 -1301.52666732017 -0.000000036613 -1301.52666732254 -0.000000002372 -1301.52666732289 -0.000000000342 -1301.52666732291 -0.000000000026 -1301.52666732 20 1.295759565696e+03 -6.797613077796e+03 2.325319476636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133287. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.76D+02 7.05D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.11D+02 3.96D+00. 135 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.36D-01 1.31D-01. 135 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.48D-04 8.87D-04. 80 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.02D-08 1.47D-05. 7 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.01D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.25D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 630 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.714 -13.183 223.793 -9.268 11.002 162.423 488.957 -1.841 470.902 -21.714 53.702 361.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4400.600S Sat Dec 9 19:53:44 2017 -88.28990 -18.76267 -18.76143 -14.03882 -9.95937 -9.94222 -9.93641 -9.93532 -9.93331 -9.93243 -9.92866 -9.92857 -9.90941 -9.89974 -9.89631 -9.89214 -9.89048 -9.88994 -9.88961 -9.88925 -9.88478 -9.88134 -7.88115 -5.90111 -5.89939 -5.89809 -0.96611 -0.87349 -0.84058 -0.80873 -0.76198 -0.73439 -0.71812 -0.70235 -0.68409 -0.66594 -0.65736 -0.64646 -0.62371 -0.59873 -0.57589 -0.55890 -0.53908 -0.52885 -0.51355 -0.50254 -0.48551 -0.45958 -0.44435 -0.44315 -0.43524 -0.42334 -0.40865 -0.40751 -0.40105 -0.39903 -0.39198 -0.39152 -0.38402 -0.38143 -0.37843 -0.36729 -0.35845 -0.35630 -0.35450 -0.34326 -0.33765 -0.33627 -0.32762 -0.32370 -0.31162 -0.29976 -0.29619 -0.28487 -0.27740 -0.27148 -0.25695 -0.25099 -0.24872 -0.24040 -0.23654 -0.23439 -0.20983 -0.20459 -0.20011 -0.09048 -0.07533 -0.06224 -0.02287 -0.02044 -0.01595 -0.00119 0.01337 0.07350 0.07610 0.07822 0.08584 0.09712 0.10092 0.10807 0.11142 0.11895 0.12199 0.12705 0.13093 0.13537 0.13851 0.13989 0.14528 0.14793 0.15286 0.15495 0.15834 0.16357 0.16600 0.16846 0.17392 0.17882 0.18126 0.18441 0.19224 0.19785 0.20764 0.21261 0.21646 0.22935 0.23302 0.24178 0.24460 0.24858 0.25578 0.25954 0.26812 0.26988 0.27791 0.28432 0.29253 0.30017 0.30299 0.31311 0.31655 0.32177 0.32657 0.33074 0.33522 0.33903 0.34650 0.35208 0.35410 0.36052 0.36071 0.36415 0.37019 0.37181 0.38163 0.38336 0.38769 0.39424 0.39958 0.40483 0.40910 0.41033 0.41628 0.41984 0.42302 0.42619 0.44000 0.44540 0.44930 0.46125 0.46464 0.47653 0.48282 0.49145 0.50577 0.51185 0.51364 0.51721 0.53875 0.55289 0.58413 0.60188 0.60403 0.61027 0.61902 0.62702 0.63454 0.64319 0.64776 0.65597 0.67625 0.67808 0.71179 0.71383 0.72856 0.73725 0.74716 0.77544 0.78817 0.79195 0.81637 0.81881 0.84307 0.84657 0.85979 0.87820 0.89970 0.91028 0.92434 0.92935 0.93769 0.96250 0.97299 0.97528 0.98426 0.99853 1.00380 1.01492 1.02178 1.03382 1.03945 1.05333 1.05796 1.07587 1.08818 1.10289 1.10932 1.12431 1.12934 1.14311 1.15898 1.17034 1.18600 1.19231 1.21619 1.25708 1.26887 1.28625 1.32213 1.32665 1.33259 1.37795 1.39090 1.44317 1.47346 1.48288 1.52033 1.60082 5.09223 5.16209 5.20420 7.42463 22.27535 22.33736 22.50688 22.51009 22.54418 22.55199 22.56995 22.57297 22.59467 22.61510 22.63599 22.65648 22.67728 22.68569 22.69830 22.70873 22.75911 22.79468 31.46011 41.44033 41.45237 191.67145 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 S O O N 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 H H H H 0.910827 -0.539996 -0.534637 -0.258510 -0.361730 -0.463584 -0.368643 -0.532289 -0.022252 -0.623970 0.499732 -0.230695 -0.264830 -0.392137 -0.450816 0.451936 -0.340609 -0.392736 -0.243229 -0.223390 -0.249380 -0.799713 0.198923 0.203980 0.272280 0.242827 0.226163 0.229473 0.206674 0.201718 0.244361 0.246619 0.247614 0.276166 0.294609 0.255146 0.226088 0.242237 0.243831 0.223790 0.220489 0.224013 0.242250 0.228691 0.232709 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 S O O N C C C C C C C C C C C C C C C C C C 0.910827 -0.539996 -0.534637 -0.258510 0.041172 0.051523 0.086993 -0.123897 -0.022252 0.114624 0.499732 0.045471 0.029779 -0.136991 -0.224728 0.451936 -0.098371 -0.148905 -0.019440 -0.002901 -0.025367 -0.096063 0.00000 2.02626149e+00 1.00086859e+00 -1.01887439e+00 3.13713822e+02 -1.31827230e+01 2.23792874e+02 -9.26822047e+00 1.10019849e+01 1.62422581e+02 -37.7611 -4.2138 0.0009 0.0015 0.0024 0.7780 9.1524 14.2342 18.6733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.6144 13.0318 18.4814 22.1511 33.1957 41.5597 48.9280 65.2242 91.2780 107.0658 123.1316 144.8060 181.6830 196.2835 227.9408 229.4181 248.5239 265.3506 270.9163 277.5094 288.0318 305.1498 343.1219 355.2683 393.9379 396.9104 404.6643 407.8015 421.3118 448.0798 488.1391 511.0984 558.5777 579.4205 598.9074 617.1051 622.7347 704.3944 708.3989 728.6214 749.7685 774.2081 783.0339 793.8744 807.8163 825.0800 845.1078 850.6328 854.5621 867.3157 918.5387 919.5202 960.4035 976.6173 982.4268 986.8516 988.1694 992.6426 995.0575 997.9396 1026.6444 1031.0633 1041.9540 1049.6197 1054.7944 1078.1697 1086.9251 1094.2939 1116.4968 1117.5435 1169.2494 1172.2512 1175.1502 1182.9398 1194.3274 1209.6798 1217.9735 1235.6001 1264.6367 1284.2417 1295.2025 1309.2582 1321.0671 1342.6679 1351.9389 1378.5684 1381.0169 1381.5154 1390.7775 1399.8793 1418.8139 1438.4314 1439.0102 1451.1392 1456.5369 1463.4365 1469.9298 1473.6352 1474.3820 1484.3049 1486.7552 1490.6344 1591.4721 1594.6471 1597.3012 1614.5463 2947.5401 2959.0830 2963.1837 2976.1312 2981.8327 2991.7379 3004.5344 3011.4857 3041.3719 3050.3112 3058.9240 3062.2223 3082.9182 3091.9952 3110.5429 3120.2166 3131.1623 3134.3352 3137.1433 3142.0483 3159.4489 3160.1089 3167.0243 1.0272 3.8053 4.7552 4.8711 3.5936 4.1156 5.7079 3.0610 2.3610 4.0392 4.7873 5.1239 3.7867 3.8879 5.8554 1.5249 3.7021 2.4135 3.9658 4.4216 2.6638 4.2758 3.2465 3.1835 3.5186 5.2241 2.8350 2.8899 3.4104 5.1466 3.1907 3.1431 3.1511 4.7653 4.9692 6.3268 6.9451 1.9881 3.2859 1.2505 1.5503 5.5429 2.8558 9.3329 3.3510 1.3768 1.9537 1.2471 1.2493 1.6155 5.5352 1.7253 1.3162 1.3898 1.4068 1.5721 3.7049 2.2202 1.6139 3.3852 2.3385 1.9673 2.6046 1.5861 2.4796 2.0111 1.9961 1.5419 1.3381 1.5273 1.1912 1.6338 1.7219 1.1480 1.1555 2.2079 2.9733 1.2857 1.2601 1.2734 1.2656 1.1902 1.3129 1.3484 1.2368 1.8603 4.9369 3.0437 3.0660 1.2768 1.1316 1.7209 1.2012 1.0459 1.0769 1.1156 1.0537 1.8468 1.2686 1.0998 2.1440 1.0772 5.9095 6.8076 6.1610 6.0385 1.0628 1.0381 1.0577 1.0624 1.0380 1.0603 1.0955 1.0996 1.0990 1.0980 1.1033 1.0965 1.1004 1.0994 1.0863 1.0863 1.0916 1.0894 1.0891 1.0961 1.1015 1.0958 1.0962 0.0009 0.0004 0.0010 0.0014 0.0023 0.0042 0.0081 0.0077 0.0116 0.0273 0.0428 0.0633 0.0736 0.0883 0.1792 0.0473 0.1347 0.1001 0.1715 0.2006 0.1302 0.2346 0.2252 0.2367 0.3217 0.4849 0.2735 0.2832 0.3567 0.6088 0.4479 0.4837 0.5793 0.9426 1.0502 1.4196 1.5868 0.5812 0.9715 0.3911 0.5135 1.9575 1.0317 3.4655 1.2884 0.5522 0.8221 0.5317 0.5375 0.7160 2.7515 0.8595 0.7153 0.7810 0.8000 0.9021 2.1315 1.2889 0.9415 1.9863 1.4522 1.2323 1.6660 1.0295 1.6254 1.3774 1.3894 1.0879 0.9828 1.1238 0.9595 1.3228 1.4010 0.9465 0.9711 1.9036 2.5987 1.1565 1.1873 1.2374 1.2509 1.2021 1.3500 1.4322 1.3319 2.0830 5.5476 3.4227 3.4941 1.4741 1.3421 2.0979 1.4655 1.2976 1.3461 1.4077 1.3414 2.3629 1.6247 1.4276 2.7923 1.4103 8.8186 10.1994 9.2614 9.2742 5.4404 5.3558 5.4718 5.5442 5.4376 5.5913 5.8268 5.8754 5.9895 6.0190 6.0826 6.0582 6.1620 6.1926 6.1926 6.2312 6.3057 6.3058 6.3151 6.3758 6.4784 6.4472 6.4779 0.4903 0.2312 0.9974 0.3235 0.4881 0.7872 1.2194 1.4954 0.6583 0.2914 0.9808 1.4308 1.8393 3.9436 13.2141 3.7268 7.7896 2.4500 1.4426 2.9926 4.1051 1.7035 6.9740 1.1572 1.4682 14.8169 0.0664 0.0972 9.1641 66.8612 33.2824 63.3406 12.2152 2.2276 75.1293 0.4147 0.8872 40.1500 0.8529 4.5383 66.4605 23.8016 15.1753 86.3531 13.1865 34.3722 2.2182 4.7862 0.2176 14.6612 65.0283 5.1152 0.4884 0.0378 0.6633 1.1511 2.5005 4.6643 1.7784 9.2108 6.2007 3.7873 6.6433 17.4931 27.6896 8.9799 2.8529 6.4903 13.1304 6.6527 2.6551 9.3387 6.5430 14.0511 1.2258 1.5275 7.1679 24.6115 4.2235 6.8403 2.6534 1.9541 5.2409 3.2115 1.4070 2.8627 2.2019 3.1267 9.8959 14.3854 13.7212 4.3932 22.3504 9.9804 8.2372 7.2064 14.4308 26.0294 17.2676 11.7106 23.7493 6.0336 0.9900 1.8789 7.5482 10.8571 28.3200 19.4814 36.0192 44.2447 26.7654 21.8357 36.5099 8.0567 5.4653 22.5140 35.7303 17.0884 15.4247 16.3371 8.6449 0.2788 17.3194 13.7372 8.8172 41.9346 28.6764 6.5311 5.6105 16 8 8 7 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 1 1 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