Gaussian 09 GINC-KIMIK2033 CBGUSER 000210315 EM64L-G09RevD.01 11-Nov-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 278.24069999999983 0 1 AuxInfo=1/0/N:10,12,15,9,16,17,13,14,18,11,8,6,7,3,4,5,2,1/CRV:13.1,17.1/rA:39SS1OOOOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;s3s4s9;s10;s3s12;s4;s14;s8s15;s8;s5s17;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;s17;s17;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14351.inp" -scrdir="/scratch/" chk=000210315.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 000210315 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 32 32 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 3 3 4 4 5 6 8 8 8 9 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 2 5 6 7 11 13 11 14 18 39 16 17 34 10 11 19 20 12 21 22 23 13 24 25 26 27 15 28 29 16 30 31 32 33 18 35 36 37 38 1.8811 1.6389 1.66 1.4287 1.4192 1.4479 1.4378 1.4449 1.4539 0.9756 1.4963 1.4913 1.0266 1.5331 1.5305 1.1088 1.107 1.5335 1.1052 1.1095 1.1102 1.5273 1.1054 1.1078 1.1037 1.1122 1.5308 1.104 1.1037 1.5324 1.1183 1.1068 1.1143 1.1118 1.5369 1.1116 1.1128 1.1046 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 11 11 1 1 16 16 17 10 10 10 11 11 19 9 9 9 12 12 21 3 3 3 4 4 9 10 10 10 13 13 24 3 3 3 12 12 26 4 4 4 15 15 28 14 14 14 16 16 30 8 8 8 15 15 32 8 8 8 18 18 35 5 5 5 17 17 37 1 1 1 1 1 1 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 13 14 18 39 17 34 34 11 19 20 19 20 20 12 21 22 21 22 22 4 9 23 9 23 23 13 24 25 24 25 25 12 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 15 32 33 32 33 33 18 35 36 35 36 36 17 37 38 37 38 38 106.1166 109.8668 126.3943 99.0828 108.8974 103.1996 116.7267 116.5735 119.8612 117.4459 112.295 109.9182 109.5723 111.5945 109.9356 110.3474 109.1448 108.8677 106.8222 110.6934 110.0805 109.2072 110.3907 109.8857 106.488 110.3844 114.8635 102.0017 104.5427 109.9612 115.179 109.9675 110.5695 109.9264 110.2312 109.8203 106.2624 111.1857 101.7348 107.3313 113.1281 112.4236 110.3913 106.0918 104.2651 110.9482 112.5656 112.224 110.3795 111.4691 108.7 109.527 110.4193 111.4877 105.0077 109.0524 107.5568 113.0633 109.9796 110.209 106.9065 106.269 114.2223 111.3215 109.8891 109.1798 105.9246 103.234 108.232 109.4374 112.0371 112.7293 110.7974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 6 7 2 5 7 13 13 13 11 11 11 14 14 14 11 11 11 1 1 1 17 17 17 34 34 34 16 16 16 34 34 34 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 14 14 14 30 30 30 31 31 31 8 8 8 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 5 5 5 6 6 6 11 11 11 13 13 13 11 11 11 14 14 14 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 39 39 39 4 9 23 12 26 27 3 9 23 15 28 29 17 37 38 15 32 33 15 32 33 18 35 36 18 35 36 12 21 22 12 21 22 12 21 22 3 4 23 3 4 23 3 4 23 13 24 25 13 24 25 13 24 25 3 26 27 3 26 27 3 26 27 16 30 31 16 30 31 16 30 31 8 32 33 8 32 33 8 32 33 5 37 38 5 37 38 5 37 38 176.6567 -69.4884 37.9179 -137.5138 111.5902 -0.396 -70.1271 47.741 173.0443 -52.9057 -173.6204 70.4278 -47.8816 -171.9227 63.894 118.2484 -122.7101 -3.8889 -169.1223 71.9777 -48.864 173.9494 -66.8142 50.9755 51.6953 170.9317 -71.2786 151.2417 -87.433 32.472 -86.3082 35.0171 154.922 49.9588 172.2783 -71.1478 171.2078 -66.4727 50.1012 -71.2214 51.0982 167.672 -45.3893 75.7299 -163.4952 -167.0967 -45.9775 74.7974 76.6474 -162.2334 -41.4585 -55.8615 -177.8214 65.1655 -177.9997 60.0404 -56.9727 64.8427 -57.1172 -174.1303 56.0902 169.8393 -64.2784 178.251 -67.9999 57.8823 -65.0005 48.7486 174.6308 -175.3215 -53.3893 60.8222 71.2504 -166.8175 -52.606 -54.0005 67.9317 -177.8568 175.8701 58.1516 -59.4658 54.9375 -62.7811 179.6015 -61.3901 -179.1087 63.274 174.7055 -69.0676 56.726 50.6441 166.8709 -67.3354 -65.1263 51.1006 176.8942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 12561 NPrTT= 61165 LenC2= 9610 LenP2D= 29479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.57D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00140 0.00298 0.00342 0.00414 0.00517 0.00561 0.00652 0.00712 0.00769 0.01212 0.01304 0.01665 0.02233 0.02715 0.03147 0.03689 0.04136 0.04342 0.04499 0.04709 0.04855 0.04888 0.05050 0.05149 0.05375 0.05508 0.05628 0.05730 0.05818 0.05882 0.05980 0.06172 0.07463 0.07879 0.07886 0.08091 0.08245 0.08634 0.08720 0.08906 0.09149 0.09664 0.10038 0.11135 0.11506 0.11752 0.12016 0.12180 0.12259 0.12408 0.12810 0.13453 0.13645 0.13987 0.14330 0.15087 0.15434 0.15858 0.16499 0.17214 0.18408 0.19891 0.19966 0.21404 0.21809 0.22251 0.22615 0.23177 0.23676 0.24603 0.25637 0.27992 0.28445 0.28631 0.28989 0.29176 0.29638 0.30190 0.30497 0.31975 0.32394 0.32445 0.32471 0.32491 0.32640 0.32677 0.32737 0.32774 0.32837 0.32949 0.33024 0.33061 0.33107 0.33134 0.33213 0.33286 0.33364 0.33461 0.33891 0.35629 0.37248 0.39044 0.40642 0.41430 0.42095 0.44753 0.45363 0.52302 0.57232 0.70712 RFO step: Lambda=-5.35411769D-08. 1 2 3 0.00141729 0.00000145 0.00000000 0.00000086 0.00000004 0.00000004 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 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 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 4.01458 3.63516 3.56357 3.06429 2.76809 2.80671 2.76721 2.78341 2.73609 1.89564 2.78200 2.74699 1.93832 2.92284 2.90243 2.08729 2.09138 2.92423 2.08908 2.09120 2.09548 2.90629 2.09262 2.09303 2.08293 2.09694 2.89537 2.10293 2.09577 2.91573 2.09492 2.08695 2.11086 2.09357 2.99414 2.08363 2.08480 2.09178 2.09476 1.91676 1.95341 2.12748 1.65085 1.93143 1.82274 1.97297 1.97728 2.00175 1.84118 2.08951 1.99767 2.01678 1.94379 1.94165 1.91582 1.89633 1.87890 1.88532 1.92015 1.91973 1.90505 1.93064 1.91229 1.87529 1.94905 1.96679 1.79911 1.86672 1.91964 1.96380 1.91816 1.93494 1.91811 1.90729 1.90746 1.87728 1.94754 1.81857 1.90457 1.96017 1.92244 1.90737 1.86744 1.91236 1.91555 1.93742 1.94660 1.88454 1.95290 1.89027 1.91734 1.91889 1.91157 1.87098 1.93224 1.96701 1.87850 1.90150 1.92228 1.86083 1.95704 1.91981 1.91815 1.88876 1.88681 1.89175 1.82631 1.93920 1.94708 1.91277 1.90995 1.92585 3.13722 -1.13393 0.73898 -1.76815 2.53381 0.56651 -1.15567 0.94598 3.06749 -0.98632 -3.10537 1.14218 -1.08962 3.03431 0.89673 -3.13386 -1.03197 1.03455 3.10193 1.03915 -1.11784 2.89482 -1.25372 0.79307 -0.88139 1.25326 -2.98314 1.20859 -2.97195 -0.89046 -1.29178 0.81087 2.89235 0.93009 3.06106 -1.16873 3.04848 -1.10373 0.94966 -1.14899 0.98199 3.03538 -0.91976 1.22853 -2.94491 -3.06435 -0.91607 1.19368 1.18120 -2.95370 -0.84396 -0.96514 -3.07552 1.13467 -3.08963 1.08318 -0.98982 1.12929 -0.98109 -3.05408 0.99125 3.02594 -1.12692 3.11819 -1.13031 1.00002 -1.11500 0.91969 3.05002 -3.09305 -0.97523 1.06301 1.10432 -3.06105 -1.02282 -0.99806 1.11976 -3.12519 3.14073 0.96827 -1.06699 1.03952 -1.13294 3.11497 -1.01201 3.09872 1.06345 3.11335 -1.08915 1.02484 0.99278 3.07346 -1.09573 -1.05267 1.02801 -3.14118 -0.00001 0.00003 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00006 0.00001 0.00003 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00029 0.00008 -0.00002 0.00005 -0.00005 -0.00008 0.00002 -0.00010 0.00000 -0.00014 -0.00019 -0.00005 -0.00007 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00007 0.00001 0.00001 0.00002 0.00000 0.00013 -0.00008 0.00007 -0.00038 0.00013 0.00001 0.00001 0.00013 -0.00016 0.00009 0.00017 0.00013 -0.00001 0.00007 -0.00003 0.00003 -0.00005 0.00000 -0.00003 0.00006 -0.00002 0.00005 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-0.00011 -0.00003 -0.00017 0.00059 0.00047 0.00051 0.00053 0.00041 0.00045 0.00058 0.00046 0.00050 -0.00010 0.00001 0.00008 0.00000 0.00011 0.00018 -0.00006 0.00005 0.00012 0.00010 0.00008 0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00006 0.00000 0.00031 -0.00001 0.00002 -0.00003 0.00000 0.00004 0.00001 -0.00007 -0.00002 0.00003 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00010 -0.00001 0.00000 0.00000 0.00001 0.00020 -0.00007 -0.00013 -0.00029 0.00009 0.00016 0.00002 -0.00001 -0.00008 0.00015 0.00005 -0.00001 0.00007 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00006 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00004 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00006 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00005 0.00002 0.00004 0.00000 0.00002 -0.00004 0.00002 0.00006 -0.00007 0.00002 0.00002 0.00003 0.00006 0.00005 -0.00001 -0.00015 0.00001 -0.00044 -0.00059 -0.00052 0.00109 0.00102 0.00099 -0.00019 -0.00015 -0.00013 0.00015 0.00016 0.00017 -0.00016 -0.00023 -0.00019 0.00020 0.00019 0.00021 -0.00019 -0.00022 -0.00032 0.00086 0.00086 0.00087 0.00104 0.00104 0.00105 -0.00019 -0.00030 -0.00023 -0.00035 -0.00046 -0.00038 0.00004 0.00004 0.00005 0.00006 0.00005 0.00007 0.00006 0.00005 0.00007 0.00003 0.00007 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00004 -0.00002 -0.00007 -0.00003 -0.00002 -0.00007 -0.00003 -0.00002 -0.00009 -0.00005 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00009 0.00014 0.00009 0.00006 0.00011 0.00006 0.00011 0.00016 0.00011 -0.00053 -0.00045 -0.00054 -0.00048 -0.00040 -0.00049 -0.00047 -0.00039 -0.00048 0.00006 0.00060 0.00007 0.00000 0.00002 -0.00005 -0.00004 0.00003 -0.00017 -0.00002 -0.00011 -0.00016 -0.00003 -0.00008 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00018 0.00000 0.00001 0.00002 0.00001 0.00033 -0.00016 -0.00006 -0.00067 0.00021 0.00017 0.00003 0.00011 -0.00024 0.00024 0.00022 0.00012 0.00006 0.00007 0.00001 0.00001 -0.00005 0.00000 -0.00003 0.00001 0.00000 0.00005 0.00002 -0.00005 -0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00006 -0.00006 0.00005 -0.00003 0.00007 0.00003 0.00003 -0.00002 -0.00005 -0.00005 0.00013 -0.00002 0.00000 0.00000 -0.00016 0.00004 -0.00001 -0.00001 0.00003 -0.00008 0.00005 0.00002 -0.00003 -0.00009 0.00013 -0.00003 0.00006 -0.00003 -0.00014 0.00005 0.00011 0.00005 -0.00012 0.00006 0.00011 0.00011 0.00007 -0.00025 -0.00013 0.00007 -0.00054 -0.00091 -0.00097 0.00162 0.00161 0.00157 -0.00025 -0.00021 -0.00026 0.00013 0.00009 0.00013 0.00001 -0.00004 -0.00001 0.00045 0.00052 0.00056 -0.00112 -0.00095 -0.00117 0.00045 0.00032 0.00032 0.00110 0.00097 0.00097 -0.00002 -0.00002 0.00015 -0.00070 -0.00070 -0.00053 -0.00005 -0.00003 -0.00003 -0.00007 -0.00004 -0.00005 -0.00010 -0.00007 -0.00008 0.00014 0.00016 0.00017 0.00013 0.00015 0.00016 0.00020 0.00022 0.00023 0.00004 0.00012 0.00013 0.00002 0.00011 0.00011 0.00007 0.00016 0.00016 -0.00004 0.00003 -0.00009 -0.00010 -0.00003 -0.00014 -0.00014 -0.00006 -0.00018 0.00063 0.00052 0.00055 0.00057 0.00046 0.00050 0.00062 0.00051 0.00055 -0.00001 0.00015 0.00017 0.00006 0.00022 0.00024 0.00005 0.00021 0.00023 -0.00044 -0.00037 -0.00052 -0.00044 -0.00038 -0.00052 -0.00047 -0.00040 -0.00055 4.01464 3.63576 3.56363 3.06429 2.76811 2.80666 2.76717 2.78343 2.73592 1.89562 2.78189 2.74683 1.93828 2.92277 2.90241 2.08730 2.09139 2.92422 2.08908 2.09121 2.09549 2.90629 2.09262 2.09303 2.08294 2.09695 2.89537 2.10289 2.09577 2.91577 2.09489 2.08697 2.11085 2.09358 2.99432 2.08363 2.08481 2.09180 2.09476 1.91710 1.95326 2.12742 1.65018 1.93164 1.82291 1.97300 1.97740 2.00150 1.84142 2.08974 1.99779 2.01684 1.94386 1.94166 1.91583 1.89628 1.87890 1.88529 1.92017 1.91972 1.90509 1.93066 1.91225 1.87527 1.94903 1.96683 1.79909 1.86674 1.91966 1.96375 1.91814 1.93494 1.91816 1.90723 1.90751 1.87725 1.94762 1.81861 1.90460 1.96015 1.92238 1.90732 1.86757 1.91233 1.91555 1.93743 1.94645 1.88458 1.95289 1.89026 1.91737 1.91881 1.91162 1.87100 1.93221 1.96692 1.87863 1.90147 1.92234 1.86080 1.95690 1.91985 1.91826 1.88880 1.88668 1.89180 1.82642 1.93931 1.94715 1.91253 1.90982 1.92592 3.13669 -1.13484 0.73801 -1.76653 2.53542 0.56808 -1.15592 0.94577 3.06723 -0.98619 -3.10527 1.14231 -1.08961 3.03427 0.89673 -3.13341 -1.03145 1.03512 3.10081 1.03821 -1.11901 2.89527 -1.25340 0.79339 -0.88029 1.25423 -2.98217 1.20856 -2.97196 -0.89032 -1.29248 0.81017 2.89182 0.93003 3.06104 -1.16877 3.04841 -1.10377 0.94961 -1.14909 0.98191 3.03530 -0.91962 1.22869 -2.94474 -3.06423 -0.91592 1.19383 1.18139 -2.95349 -0.84373 -0.96510 -3.07540 1.13480 -3.08961 1.08328 -0.98971 1.12937 -0.98093 -3.05392 0.99120 3.02597 -1.12701 3.11809 -1.13033 0.99988 -1.11514 0.91963 3.04984 -3.09242 -0.97471 1.06356 1.10489 -3.06059 -1.02232 -0.99744 1.12027 -3.12465 3.14072 0.96842 -1.06683 1.03958 -1.13272 3.11521 -1.01196 3.09892 1.06367 3.11291 -1.08953 1.02432 0.99234 3.07309 -1.09625 -1.05313 1.02761 3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.008450 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138275e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 3 3 4 4 5 6 8 8 8 9 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 2 5 6 7 11 13 11 14 18 39 16 17 34 10 11 19 20 12 21 22 23 13 24 25 26 27 15 28 29 16 30 31 32 33 18 35 36 37 38 2.1244 1.9236 1.8858 1.6216 1.4648 1.4852 1.4643 1.4729 1.4479 1.0031 1.4722 1.4536 1.0257 1.5467 1.5359 1.1045 1.1067 1.5474 1.1055 1.1066 1.1089 1.5379 1.1074 1.1076 1.1022 1.1097 1.5322 1.1128 1.109 1.5429 1.1086 1.1044 1.117 1.1079 1.5844 1.1026 1.1032 1.1069 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 11 11 1 1 16 16 17 10 10 10 11 11 19 9 9 9 12 12 21 3 3 3 4 4 9 10 10 10 13 13 24 3 3 3 12 12 26 4 4 4 15 15 28 14 14 14 16 16 30 8 8 8 15 15 32 8 8 8 18 18 35 5 5 5 17 17 37 1 1 1 1 1 1 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 13 14 18 39 17 34 34 11 19 20 19 20 20 12 21 22 21 22 22 4 9 23 9 23 23 13 24 25 24 25 25 12 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 15 32 33 32 33 33 18 35 36 35 36 36 17 37 38 37 38 38 109.8224 111.9224 121.8956 94.5869 110.6627 104.4353 113.0429 113.2899 114.6916 105.4918 119.7203 114.4583 115.5529 111.3708 111.2484 109.7685 108.6518 107.6531 108.0208 110.0168 109.9922 109.1512 110.6175 109.5664 107.4465 111.6721 112.6886 103.0815 106.9553 109.9875 112.5174 109.9022 110.8641 109.8994 109.2794 109.2894 107.5604 111.5861 104.1966 109.1239 112.3097 110.1475 109.2844 106.9961 109.5699 109.7527 111.0063 111.5322 107.976 111.8928 108.3046 109.8557 109.9444 109.5251 107.1991 110.7091 112.7014 107.63 108.948 110.1386 106.6175 112.1301 109.9969 109.9017 108.2178 108.106 108.389 104.64 111.108 111.5596 109.5939 109.432 110.3429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 6 7 2 5 7 13 13 13 11 11 11 14 14 14 11 11 11 1 1 1 17 17 17 34 34 34 16 16 16 34 34 34 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 14 14 14 30 30 30 31 31 31 8 8 8 35 35 35 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 5 5 5 6 6 6 11 11 11 13 13 13 11 11 11 14 14 14 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 39 39 39 4 9 23 12 26 27 3 9 23 15 28 29 17 37 38 15 32 33 15 32 33 18 35 36 18 35 36 12 21 22 12 21 22 12 21 22 3 4 23 3 4 23 3 4 23 13 24 25 13 24 25 13 24 25 3 26 27 3 26 27 3 26 27 16 30 31 16 30 31 16 30 31 8 32 33 8 32 33 8 32 33 5 37 38 5 37 38 5 37 179.7496 -64.9692 42.3405 -101.3077 145.1765 32.4588 -66.2148 54.2007 175.754 -56.512 -177.9244 65.4423 -62.4307 173.8532 51.379 -179.5571 -59.1274 59.2756 177.7276 59.5391 -64.0476 165.861 -71.8328 45.4396 -50.4998 71.8063 -170.9213 69.2468 -170.2799 -51.0199 -74.0138 46.4595 165.7195 53.2901 175.3859 -66.9635 174.6651 -63.239 54.4116 -65.832 56.2638 173.9144 -52.6982 70.3894 -168.7312 -175.5745 -52.4868 68.3926 67.6776 -169.2347 -48.3553 -55.2986 -176.2144 65.0118 -177.0228 62.0614 -56.7125 64.7036 -56.2122 -174.986 56.7943 173.3734 -64.5677 178.6591 -64.7618 57.2972 -63.8848 52.6944 174.7533 -177.2185 -55.8763 60.9058 63.2727 -175.3852 -58.603 -57.1847 64.1574 -179.0604 179.9508 55.4781 -61.1343 59.56 -64.9127 178.4749 -57.984 177.5433 60.9309 178.3819 -62.4039 58.7189 56.8823 176.0966 -62.7807 -60.3133 58.9009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.24069999999983 AuxInfo=1/0/N:10,12,15,9,16,17,13,14,18,11,8,6,7,3,4,5,2,1/CRV:13.1,17.1/rA:39SS1OOOOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;s3s4s9;s10;s3s12;s4;s14;s8s15;s8;s5s17;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;s17;s17;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.881132 0.000000 9.989068 11.446908 0.000000 9.874946 11.234563 2.345809 0.000000 1.638851 2.817103 8.674196 8.442049 0.000000 1.659975 2.901127 9.730061 10.008721 2.510032 0.000000 1.428733 2.961299 10.095465 9.904071 2.498760 2.424852 0.000000 5.069825 6.442717 5.409971 4.839556 3.649668 5.456604 5.179144 0.000000 11.667306 13.170019 2.486583 2.348374 10.353134 11.616606 11.573355 6.791656 0.000000 11.179240 12.804449 2.890663 3.003641 10.007345 11.091544 10.926405 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6.211018 5.906340 5.028276 4.155018 0.000000 7.947889 9.886265 2.602624 2.122161 6.903467 7.145697 7.972505 4.165348 4.134692 4.587760 2.711626 4.513419 3.219156 1.109034 2.196541 2.799275 5.289726 5.569554 4.571987 4.838486 5.683268 4.359252 2.975580 5.175438 5.170815 3.694121 2.801867 1.797249 0.000000 7.589955 9.476627 4.412624 2.601668 6.223317 7.397361 7.516635 2.736779 4.861297 4.918063 3.990071 5.304444 4.451625 2.154853 1.108582 2.185526 4.171707 4.837137 4.901015 5.884216 5.865897 4.147158 4.554471 5.660177 6.267414 5.182808 3.551531 3.092193 2.541163 0.000000 7.932516 9.603106 4.907691 2.665617 6.317765 7.691040 8.206474 2.716173 4.873842 5.383242 4.040583 6.101988 5.381065 2.171770 1.104367 2.176990 4.019391 5.120882 4.588873 5.838912 6.246697 4.733675 4.261034 6.672782 6.938592 6.226053 4.724751 2.520377 3.105169 1.781180 0.000000 5.510905 7.438449 5.126188 4.083763 4.384629 4.979929 5.630144 2.164320 6.429123 6.764215 5.107196 6.781408 5.496078 2.751391 2.178910 1.117016 2.954553 3.032464 6.633955 7.248663 7.827633 6.244894 5.275401 7.238886 7.568644 5.852911 4.770465 3.147857 2.537214 2.546412 3.093755 0.000000 5.955997 7.576737 5.609710 4.157510 4.487732 5.411561 6.504198 2.093467 6.473825 7.136139 5.192035 7.455492 6.312581 2.811343 2.187484 1.107871 2.688995 3.439223 6.434969 7.253464 8.140337 6.665873 5.078575 8.082728 8.172926 6.838160 5.729172 2.651654 3.155846 3.104272 2.524531 1.784072 0.000000 5.691616 7.410520 6.741466 4.984385 4.147368 6.006060 5.718586 1.025713 7.315178 7.407759 6.369663 7.765815 6.816636 4.133827 2.684414 2.114181 2.109849 2.911566 7.236623 8.327050 8.316751 6.572185 6.741399 8.028918 8.738921 7.393766 5.863147 4.701557 4.407039 2.509837 2.954908 2.598480 2.986131 0.000000 4.448676 5.672230 8.724180 6.961489 2.592978 5.170763 4.987857 2.103581 9.330727 9.626339 8.293166 10.031459 9.006836 5.908848 4.553137 3.446159 1.102610 2.195110 9.148242 10.289067 10.535628 8.836763 8.435979 10.371293 10.951997 9.535763 8.122168 6.118724 6.215556 4.758572 4.570881 3.947971 3.664271 2.403346 0.000000 4.440020 5.689831 7.987000 6.390058 2.620283 4.519723 5.310668 2.102862 8.749188 9.293113 7.561049 9.661506 8.535465 5.148141 4.090547 2.755144 1.103230 2.194084 8.599383 9.596054 10.257665 8.666628 7.492601 10.167009 10.465117 9.029666 7.806402 5.072480 5.450305 4.675321 4.156894 3.278948 2.447045 2.992202 1.788953 0.000000 3.051891 4.961886 7.506037 6.540299 2.115646 2.736973 3.471174 2.804632 8.899565 9.234393 7.552380 9.196236 7.856416 5.172396 4.416160 2.925952 2.216306 1.106923 9.058460 9.699203 10.292476 8.670096 7.608727 9.582420 9.975768 8.066591 7.111409 5.335796 4.943419 4.725969 5.055814 2.482924 3.058877 3.329930 3.107303 2.518035 0.000000 3.099934 4.989479 8.245078 7.059852 2.122418 3.746019 2.959756 2.774580 9.431238 9.520002 8.247857 9.531540 8.315218 5.895651 4.810004 3.555159 2.215359 1.108498 9.543549 10.347136 10.519418 8.787600 8.510069 9.741095 10.435706 8.578299 7.401289 6.316061 5.738026 4.757033 5.370740 3.279999 4.088455 2.761678 2.543342 3.107507 1.818562 0.000000 2.360693 3.774864 9.682110 9.330774 3.602666 1.003128 2.716930 6.112858 11.530160 11.850739 10.074177 11.496958 10.015461 7.925669 7.512645 6.085890 5.307144 3.864271 11.864349 12.184678 12.946378 11.419200 10.034634 11.836946 12.140912 9.902604 9.409186 7.980630 7.397966 7.787735 8.259674 5.371347 6.044724 6.539981 5.940233 5.381819 3.313248 4.180882 0.000000 0.9056972 0.0680423 0.0660412 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 219 219 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 61165 LenC2= 9293 LenP2D= 28321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.80D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1618.58028664124 -1618.13541916834 0.444867472895 -1618.67093655254 -0.535517384200 -1618.30652924747 0.364407305074 -1619.12490611036 -0.818376862890 -1619.15625392806 -0.031347817700 -1619.18028594870 -0.024032020640 -1619.18154150798 -0.001255559277 -1619.18167567118 -0.000134163206 -1619.18169114036 -0.000015469178 -1619.18171736901 -0.000026228653 -1619.18171521392 0.000002155093 -1619.18171812994 -0.000002916016 -1619.18171806369 0.000000066243 -1619.18171814533 -0.000000081639 -1619.18171814825 -0.000000002921 -1619.18171814835 -0.000000000099 -1619.18171814839 -0.000000000035 -1619.18171814839 0.000000000000 -1619.18171815 19 1.615145809548e+03 -7.051758067480e+03 2.200198126007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55230412e+00 -5.47632782e-02 3.60528620e-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 16 16 8 8 8 8 8 7 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 -0.012669489 -0.014701017 -0.104563497 -0.090256981 0.028689164 -0.048566197 0.003501204 -0.016750334 -0.020299357 0.009614378 0.013717430 0.013786266 0.035032094 0.037841879 -0.045685501 0.010598635 -0.066071162 -0.040746650 0.028076055 0.020546279 0.218159423 -0.003507333 0.004293672 -0.018362658 0.012551750 0.004392417 -0.004084287 -0.000575407 0.003952491 0.007864165 0.006954283 0.011329526 -0.004744441 0.000194764 -0.007059368 0.006175326 -0.005077216 -0.008410846 0.003223310 -0.002543613 0.007420158 0.001805933 -0.003213297 -0.005519300 -0.003812542 -0.001671935 -0.008889212 0.008752117 0.002800181 -0.005999857 0.005311348 0.009343690 -0.000046418 -0.000793238 -0.001735285 -0.002187985 -0.002945598 -0.000581552 -0.001762577 -0.000066238 0.000752262 0.000178832 -0.000253062 0.000084349 -0.001448531 -0.001299857 0.005175910 0.001840798 0.002197450 -0.001929471 -0.000195509 0.000795818 -0.000274528 0.000402010 -0.001990647 -0.002671249 -0.000968813 0.006735447 0.005149185 -0.008307460 0.006043089 -0.007136387 0.000625352 -0.004082736 -0.002533332 -0.001497244 -0.001047704 -0.007734971 0.008315389 -0.007513864 -0.000779143 0.003068942 -0.001544417 0.000211536 0.002879332 0.003109853 -0.000951590 0.003294572 -0.000808179 0.001615355 0.001245699 0.004303682 -0.000424355 -0.000318405 0.001429874 0.003480476 -0.000601497 0.006206079 0.004836419 0.001554600 0.001277499 0.003411633 0.000731747 0.000390529 0.002882974 -0.005584754 0.015643463 0.218159423 0.027101194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1619.28246787657 -1619.28248228853 -0.000014411955 -1619.28246701968 0.000015268844 -1619.28248258939 -0.000015569707 -1619.28248336267 -0.000000773284 -1619.28248338266 -0.000000019983 -1619.28248340700 -0.000000024341 -1619.28248340756 -0.000000000566 -1619.28248340848 -0.000000000919 -1619.28248340849 -0.000000000010 -1619.28248340848 0.000000000015 -1619.28248341 11 1.613225682264e+03 -6.888342835842e+03 2.120358645526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.12055 0.19095 0.09874 1.17428 0.81429 0.72340 0.62216 0.92834 0.86539 0.86529 0.22194 0.08391 0.10670 1.17461 0.81397 0.76388 0.52184 0.82092 0.71794 0.92807 0.03598 0.06724 0.15848 1.17428 0.81429 0.72534 0.61053 0.87823 0.87024 0.91635 0.11390 0.09274 0.19019 1.17443 0.81418 0.74550 0.61215 0.91706 0.94469 0.71684 0.12414 0.18673 0.07256 1.17440 0.81418 0.74305 0.61361 0.73405 0.93607 0.91448 -0.00285 0.14489 0.14964 1.17427 0.81419 0.72518 0.62083 0.84781 0.91648 0.90680 0.06012 0.17848 0.16951 1.17432 0.81431 0.73122 0.62564 0.84173 0.88769 0.90121 0.05882 0.14949 0.17289 1.17436 0.81421 0.73713 0.63820 0.79200 0.87451 0.95748 0.05979 0.12166 0.24043 1.17446 0.81418 0.75434 0.60826 0.71159 0.91709 0.94994 0.01066 0.12288 0.17504 0.51087 0.27022 0.51154 0.28349 0.51545 0.26742 0.51178 0.26764 0.51922 0.26861 0.51191 0.28647 0.51216 0.27865 0.51732 0.26554 0.51349 0.28896 0.51460 0.29937 0.51305 0.27865 0.51087 0.28875 0.51059 0.25356 0.51271 0.28882 0.51396 0.26779 0.50133 0.21938 0.51305 0.23692 0.51244 0.24646 0.51261 0.24989 0.51205 0.27352 0.47566 0.15156 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 S S O O O O O N 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 0.703716 -0.073510 -0.248630 -0.282077 -0.348975 -0.550634 -0.496847 -0.274447 -0.426582 -0.405703 -0.002922 -0.386086 -0.308267 -0.221517 -0.413668 -0.357313 -0.409788 -0.238438 0.218904 0.204978 0.217135 0.220586 0.212174 0.201618 0.209189 0.217143 0.197550 0.186028 0.208295 0.200380 0.235850 0.198473 0.218256 0.279291 0.250027 0.241097 0.237497 0.214433 0.372783 0.00000 2.40063989e+00 1.72921964e-01 4.59355596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1018 0.4395 1.1676 6.2280 -159.9623 -122.8358 -125.6253 -0.7620 2.9072 0.2660 -23.8212 13.3053 10.5158 -0.7620 2.9072 0.2660 659.6521 46.7867 27.1268 61.8791 45.2627 20.6767 132.0935 43.8600 5.2553 -37.7606 -20116.9934 -1068.2290 -610.1418 -552.5941 -241.1280 -336.8608 47.7570 -449.7208 11.2074 -3249.4791 -3377.7198 -311.8089 37.0217 -53.3988 -217.7999 0 -1619.2824834 5.631E-9 1.27E-5 -17.7104636,9.892189,7.8182745,-0.5665257,2.1614469,0.1977662 C01 [X(C10H21N1O5S2)] 2.4006399 0.172922 0.4593556 @ -0.000022599 -0.000006897 -0.000035483 0.000000371 -0.000016857 0.000003702 -0.000007090 0.000010278 0.000009146 0.000004923 -0.000021325 -0.000018311 0.000049728 0.000022408 -0.000036280 -0.000009637 0.000032707 0.000034612 0.000002895 -0.000016683 0.000038402 -0.000011486 -0.000025710 0.000000684 -0.000002475 0.000002899 0.000013151 0.000002557 0.000001771 -0.000008319 0.000012417 -0.000017743 0.000009174 -0.000001700 0.000002146 -0.000009644 -0.000000227 0.000001695 -0.000015757 0.000004821 0.000021226 -0.000013003 0.000001189 -0.000020378 0.000000391 0.000000829 0.000006784 -0.000003267 0.000009760 0.000014808 0.000014456 -0.000024603 -0.000028169 0.000009114 0.000001347 -0.000002477 -0.000003697 0.000002093 -0.000003557 -0.000002572 -0.000001367 -0.000003187 0.000001952 0.000002056 -0.000002241 0.000002733 0.000001201 0.000002911 0.000003255 -0.000003123 -0.000007225 0.000000044 0.000002180 -0.000001779 0.000001664 0.000001848 -0.000002320 0.000001005 0.000003970 -0.000004664 -0.000003067 0.000003282 0.000009815 0.000016720 -0.000008912 0.000001834 0.000013000 -0.000005244 0.000002871 -0.000004705 0.000000454 0.000005830 0.000003886 -0.000008753 0.000013191 0.000002114 0.000007064 -0.000003002 -0.000004463 0.000004100 0.000004057 0.000001812 -0.000003630 0.000003963 0.000002636 -0.000002981 -0.000001025 -0.000003843 -0.000000430 0.000007693 -0.000002605 0.000001881 0.000010272 0.000004264 -0.000006710 0.000006085 -0.000022901 278.24069999999983 AuxInfo=1/0/N:10,12,15,9,16,17,13,14,18,11,8,6,7,3,4,5,2,1/CRV:13.1,17.1/rA:39SS1OOOOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;s3s4s9;s10;s3s12;s4;s14;s8s15;s8;s5s17;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;s17;s17;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210315 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H21NO5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.24069999999983 0 1 AuxInfo=1/0/N:10,12,15,9,16,17,13,14,18,11,8,6,7,3,4,5,2,1/CRV:13.1,17.1/rA:39SS1OOOOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;s3s4s9;s10;s3s12;s4;s14;s8s15;s8;s5s17;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;s17;s17;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16114.inp" -scrdir="/scratch/" chk=000210315-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 000210315 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 32 32 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000065 0.088240 0.027445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.259677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.4760524118 238 540 238 80 80 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 39 39 39 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 0 278.24069999999983 AuxInfo=1/0/N:10,12,15,9,16,17,13,14,18,11,8,6,7,3,4,5,2,1/CRV:13.1,17.1/rA:39SS1OOOOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;s3s4s9;s10;s3s12;s4;s14;s8s15;s8;s5s17;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;s17;s17;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.124424 0.000000 10.462026 12.427102 0.000000 9.577768 11.447101 2.423684 0.000000 1.923642 3.314391 9.499352 8.266520 0.000000 1.885758 3.325756 9.542842 8.978765 2.799407 0.000000 1.621552 3.283741 10.377175 9.634272 2.920823 2.776703 0.000000 5.366106 7.027323 6.632602 4.895870 3.713048 5.486894 5.653572 0.000000 11.939646 13.825827 2.498052 2.411445 10.671005 11.239833 11.945035 7.286343 0.000000 12.204138 14.172533 2.939640 3.010950 11.004489 11.635243 12.010724 7.584735 1.546702 0.000000 10.592676 12.476386 1.464812 1.464343 9.398628 9.792867 10.648989 6.220089 1.535899 2.546096 0.000000 12.088741 14.128658 2.500388 3.604652 11.100099 11.409372 11.767840 7.955078 2.534827 1.547435 2.936387 0.000000 10.722422 12.769348 1.485245 2.985276 9.832085 9.957558 10.419590 6.924939 2.927870 2.525888 2.460646 1.537942 0.000000 8.223642 10.073727 2.945274 1.472916 6.955781 7.547087 8.374673 3.843847 3.763528 4.392095 2.453436 4.693554 3.665237 0.000000 7.391474 9.199005 4.322976 2.415851 5.946381 7.039607 7.541779 2.480813 4.812597 5.208902 3.761152 5.656402 4.723602 1.532163 0.000000 5.904850 7.685918 5.329475 3.808392 4.469608 5.548168 6.190189 1.472171 6.213377 6.648276 4.994906 6.919223 5.787951 2.547771 1.542938 0.000000 4.218022 5.687707 7.848703 6.236744 2.401329 4.551943 4.784511 1.453646 8.636774 9.000920 7.495064 9.320348 8.209935 5.061254 3.835287 2.530269 0.000000 2.850207 4.640906 8.155141 6.931280 1.447873 3.217129 3.270481 2.521665 9.333200 9.601768 8.080107 9.675515 8.422707 5.653556 4.633241 3.192083 1.584431 0.000000 12.096202 13.907120 3.429994 2.576169 10.693578 11.488243 12.191573 7.188453 1.104548 2.202409 2.159660 3.505473 3.913838 3.945149 4.780507 6.233232 8.533881 9.399958 0.000000 12.740416 14.618816 2.791522 3.355561 11.523886 11.922219 12.772484 8.239781 1.106712 2.185177 2.148193 2.822172 3.356535 4.568464 5.760258 7.087606 9.549609 10.205552 1.789184 0.000000 13.255825 15.215242 3.940207 4.003496 12.020117 12.723695 13.049128 8.531639 2.187141 1.105494 3.501306 2.195775 3.493287 5.430728 6.182387 7.659823 9.962536 10.620781 2.565422 2.499490 0.000000 11.592051 13.550688 3.348839 2.727747 10.341316 11.174250 11.363309 6.848090 2.177132 1.106615 2.840142 2.183145 2.801984 4.077723 4.594118 6.066078 8.290605 8.933959 2.497260 3.091862 1.783333 0.000000 10.636501 12.435936 2.027454 2.117542 9.435911 9.711519 10.842165 6.426514 2.212030 3.519849 1.108881 3.894402 3.354971 2.653405 4.064722 5.120767 7.587061 8.201332 2.590120 2.449115 4.360898 3.889196 0.000000 12.376768 14.449711 3.448011 4.375027 11.448074 11.800418 11.919777 8.344560 3.505822 2.200318 3.941935 1.107366 2.171669 5.416026 6.191801 7.428116 9.718684 10.005236 4.365847 3.843517 2.563606 2.511025 4.949711 0.000000 12.877732 14.909858 2.780806 4.327349 11.932674 12.079154 12.590435 8.857724 2.817674 2.188156 3.334606 1.107584 2.171961 5.386973 6.507784 7.734637 10.193668 10.526187 3.845803 2.653549 2.515068 3.098803 4.084414 1.786925 0.000000 10.812139 12.882286 2.055207 3.946902 10.104259 9.950928 10.426864 7.491878 3.906467 3.502929 3.355823 2.206177 1.102239 4.373525 5.452959 6.323078 8.691825 8.716261 4.941051 4.145173 4.362762 3.838174 4.078996 2.571987 2.496673 0.000000 9.945156 12.005364 2.125360 2.693736 9.022387 9.330174 9.585919 6.070795 3.342746 2.808533 2.758293 2.184541 1.109652 3.239053 4.004729 5.058991 7.380195 7.589749 4.137838 4.040221 3.826634 2.629396 3.730951 2.495186 3.094031 1.803922 0.000000 8.354854 10.088038 3.330564 2.122714 7.060381 7.536794 8.699894 4.190707 4.063581 5.005481 2.709254 5.368095 4.374436 1.112824 2.192785 2.841321 5.224633 5.885025 4.142104 4.701637 5.993456 4.845545 2.431205 6.211018 5.906340 5.028276 4.155017 0.000000 7.947890 9.886265 2.602625 2.122161 6.903466 7.145698 7.972505 4.165349 4.134692 4.587760 2.711625 4.513419 3.219155 1.109033 2.196541 2.799275 5.289726 5.569554 4.571987 4.838485 5.683268 4.359251 2.975579 5.175438 5.170815 3.694121 2.801867 1.797248 0.000000 7.589954 9.476626 4.412624 2.601668 6.223317 7.397361 7.516635 2.736779 4.861296 4.918063 3.990070 5.304445 4.451624 2.154852 1.108582 2.185526 4.171708 4.837137 4.901015 5.884215 5.865898 4.147158 4.554471 5.660178 6.267414 5.182808 3.551531 3.092192 2.541163 0.000000 7.932516 9.603106 4.907691 2.665617 6.317766 7.691041 8.206474 2.716174 4.873841 5.383242 4.040582 6.101988 5.381065 2.171770 1.104368 2.176991 4.019392 5.120883 4.588873 5.838911 6.246697 4.733675 4.261034 6.672782 6.938592 6.226053 4.724751 2.520377 3.105169 1.781180 0.000000 5.510905 7.438449 5.126188 4.083763 4.384629 4.979929 5.630144 2.164321 6.429122 6.764215 5.107196 6.781408 5.496078 2.751390 2.178910 1.117017 2.954553 3.032465 6.633955 7.248663 7.827633 6.244894 5.275401 7.238886 7.568644 5.852911 4.770464 3.147857 2.537214 2.546412 3.093756 0.000000 5.955997 7.576737 5.609710 4.157510 4.487732 5.411561 6.504198 2.093468 6.473825 7.136139 5.192034 7.455492 6.312581 2.811343 2.187484 1.107870 2.688996 3.439223 6.434969 7.253463 8.140337 6.665873 5.078575 8.082728 8.172926 6.838160 5.729171 2.651654 3.155846 3.104271 2.524532 1.784072 0.000000 5.691616 7.410520 6.741466 4.984385 4.147368 6.006060 5.718586 1.025713 7.315178 7.407759 6.369662 7.765815 6.816635 4.133827 2.684414 2.114182 2.109850 2.911566 7.236622 8.327049 8.316751 6.572185 6.741399 8.028918 8.738920 7.393765 5.863147 4.701556 4.407039 2.509837 2.954908 2.598480 2.986131 0.000000 4.448675 5.672229 8.724181 6.961490 2.592978 5.170763 4.987857 2.103581 9.330727 9.626339 8.293165 10.031459 9.006836 5.908848 4.553137 3.446160 1.102610 2.195110 9.148242 10.289067 10.535628 8.836763 8.435980 10.371294 10.951997 9.535763 8.122169 6.118724 6.215557 4.758572 4.570882 3.947972 3.664271 2.403347 0.000000 4.440020 5.689830 7.987000 6.390059 2.620283 4.519723 5.310668 2.102861 8.749188 9.293114 7.561049 9.661507 8.535464 5.148141 4.090547 2.755144 1.103229 2.194084 8.599383 9.596054 10.257665 8.666628 7.492601 10.167010 10.465117 9.029666 7.806402 5.072480 5.450305 4.675321 4.156894 3.278948 2.447045 2.992202 1.788953 0.000000 3.051891 4.961886 7.506038 6.540299 2.115645 2.736973 3.471174 2.804632 8.899564 9.234393 7.552380 9.196236 7.856415 5.172396 4.416160 2.925952 2.216306 1.106924 9.058460 9.699202 10.292477 8.670096 7.608727 9.582420 9.975767 8.066591 7.111409 5.335796 4.943420 4.725969 5.055815 2.482924 3.058878 3.329930 3.107303 2.518035 0.000000 3.099934 4.989478 8.245078 7.059853 2.122417 3.746019 2.959756 2.774580 9.431238 9.520003 8.247856 9.531541 8.315218 5.895651 4.810004 3.555159 2.215359 1.108498 9.543549 10.347136 10.519418 8.787600 8.510069 9.741096 10.435706 8.578299 7.401289 6.316060 5.738027 4.757033 5.370741 3.280000 4.088455 2.761679 2.543342 3.107507 1.818561 0.000000 2.360693 3.774863 9.682111 9.330774 3.602665 1.003128 2.716931 6.112858 11.530160 11.850739 10.074176 11.496958 10.015460 7.925669 7.512645 6.085890 5.307143 3.864271 11.864349 12.184677 12.946378 11.419200 10.034634 11.836947 12.140912 9.902604 9.409186 7.980630 7.397967 7.787735 8.259675 5.371347 6.044724 6.539981 5.940233 5.381819 3.313248 4.180882 0.000000 C10H21NO5S2 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 0 278.24069999999983 AuxInfo=1/0/N:10,12,15,9,16,17,13,14,18,11,8,6,7,3,4,5,2,1/CRV:13.1,17.1/rA:39SS1OOOOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;s9;s3s4s9;s10;s3s12;s4;s14;s8s15;s8;s5s17;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;s17;s17;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9056972 0.0680423 0.0660412 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= 12561 NPrTT= 61165 LenC2= 9293 LenP2D= 28321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.80D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1618.60335781469 -1618.46004663083 0.143311183855 -1590.45342284128 28.006623789555 -1590.45373088462 -0.000308043349 -1487.20010189585 103.253628988775 -1501.45041210385 -14.250310208000 -1576.60496292400 -75.154550820151 -1605.37619745296 -28.771234528961 -1616.34055220662 -10.964354753658 -1613.07280065071 3.267751555910 -1616.96531449942 -3.892513848707 -1618.41904477455 -1.453730275135 -1618.90321253980 -0.484167765253 -1618.77938334085 0.123829198949 -1619.26345036002 -0.484067019163 -1619.24889137674 0.014558983277 -1618.42425042506 0.824640951677 -1619.13548451532 -0.711234090256 -1619.27702304500 -0.141538529684 -1619.28211677847 -0.005093733470 -1619.28233396834 -0.000217189872 -1619.28237225421 -0.000038285870 -1619.28237261371 -0.000000359494 -1619.28237550092 -0.000002887215 -1619.28237584512 -0.000000344194 -1619.28237595807 -0.000000112955 -1619.28237599179 -0.000000033719 -1619.28237599502 -0.000000003224 -1619.28237599512 -0.000000000103 -1619.28237599516 -0.000000000041 -1619.28237600 30 1.613226134078e+03 -6.888343598694e+03 2.120359036208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296925. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.94D+03 7.27D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.24D+03 9.43D+00. 117 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.30D+01 6.68D-01. 117 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.31D-02 3.19D-02. 62 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 9.81D-06 3.06D-04. 7 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 5.11D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.81D-14 4.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 540 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.061 45.330 173.058 -22.247 0.107 142.781 1242.800 247.706 424.792 -126.425 -8.062 320.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2601S 2017-11-11T03:24:46.000+01:00 -88.29988 -88.09585 -18.81138 -18.80505 -18.80028 -18.77055 -18.76545 -14.02390 -9.99424 -9.96351 -9.95387 -9.95072 -9.94829 -9.94224 -9.91120 -9.90039 -9.89984 -9.89879 -7.89024 -7.69447 -5.90965 -5.90897 -5.90757 -5.72410 -5.70665 -5.70528 -0.98560 -0.96551 -0.92983 -0.91439 -0.90949 -0.85808 -0.73688 -0.73083 -0.72280 -0.69298 -0.66466 -0.61817 -0.58915 -0.58237 -0.57196 -0.56497 -0.55070 -0.50055 -0.47888 -0.47347 -0.46539 -0.45456 -0.45122 -0.43908 -0.42655 -0.42177 -0.41701 -0.41116 -0.40375 -0.39044 -0.38331 -0.37367 -0.37092 -0.36479 -0.34759 -0.34492 -0.33750 -0.33369 -0.32856 -0.32239 -0.31392 -0.30157 -0.29443 -0.28780 -0.27818 -0.27415 -0.26977 -0.25090 -0.24992 -0.23038 -0.22395 -0.22350 -0.21612 -0.20231 -0.16560 -0.11438 -0.07627 -0.01756 0.03362 0.04580 0.04863 0.05823 0.06892 0.07758 0.08816 0.09502 0.10195 0.10701 0.10813 0.10946 0.11841 0.12654 0.12806 0.14096 0.14668 0.15152 0.15455 0.15765 0.16581 0.16783 0.17577 0.17848 0.18454 0.19146 0.19288 0.20096 0.20197 0.20893 0.20968 0.21916 0.22322 0.23283 0.23924 0.25355 0.26023 0.27455 0.28059 0.28538 0.29348 0.29752 0.30741 0.30952 0.31806 0.32937 0.34208 0.34501 0.35867 0.36601 0.37380 0.37926 0.38994 0.40070 0.40758 0.41663 0.42504 0.43434 0.44436 0.44593 0.46071 0.46292 0.46915 0.47697 0.48281 0.50341 0.53238 0.54701 0.55424 0.57079 0.58164 0.58536 0.59250 0.62638 0.63510 0.65639 0.66601 0.67029 0.71823 0.73816 0.75522 0.76902 0.77552 0.81782 0.82525 0.83885 0.84829 0.85946 0.86738 0.87792 0.89125 0.90313 0.90892 0.92087 0.93471 0.94047 0.96180 0.97278 0.98115 0.99202 0.99315 1.00785 1.03095 1.04114 1.04774 1.07676 1.08419 1.10320 1.10904 1.11652 1.13994 1.15581 1.16941 1.17521 1.18106 1.19756 1.20476 1.24713 1.27463 1.28757 1.31307 1.35015 1.42667 1.43179 1.46379 1.66104 1.69096 1.82094 4.97004 4.98803 5.01864 5.09512 5.09944 5.23873 7.09744 7.25056 22.43303 22.46827 22.50091 22.53573 22.56774 22.58246 22.59205 22.63309 22.65355 22.66141 31.45392 41.33425 41.38171 41.48058 41.52132 41.56306 191.28418 191.46432 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 S S O O O O O N 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 0.703473 -0.073488 -0.248818 -0.282189 -0.348906 -0.550561 -0.496755 -0.274443 -0.426954 -0.405720 -0.002256 -0.385986 -0.308154 -0.221588 -0.413655 -0.357271 -0.409732 -0.238574 0.218934 0.205023 0.217148 0.220542 0.212137 0.201594 0.209145 0.217133 0.197468 0.186052 0.208293 0.200370 0.235845 0.198463 0.218238 0.279279 0.250023 0.241105 0.237523 0.214476 0.372786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O O O N C C C C C C C C C C 0.703473 -0.073488 -0.248818 -0.282189 -0.348906 -0.177775 -0.496755 0.004836 -0.002997 0.031970 0.209881 0.024752 0.106447 0.172757 0.022560 0.059430 0.081396 0.213425 0.00000 -2.42366369e+00 -1.40996725e-02 3.58830623e-01 4.07060721e+02 4.53301740e+01 1.73058207e+02 -2.22469074e+01 1.07318192e-01 1.42781306e+02 -31.4846 -7.6647 -2.2633 0.0009 0.0014 0.0018 5.7867 7.7893 18.0636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.0327 6.5674 16.9089 23.8640 42.3167 57.2167 60.7848 73.8731 93.0711 103.8882 114.9960 122.5115 132.4927 169.5253 171.3616 193.0825 208.3049 224.4080 242.4121 266.6197 281.1166 302.7051 321.5889 348.9597 369.7605 410.6201 422.2926 454.7965 472.7150 501.8495 522.2297 537.8071 544.5624 558.2709 668.2077 767.0942 771.7765 795.2748 813.6005 846.8007 860.0656 870.7919 875.3596 877.0735 884.8980 937.7298 959.5316 994.0525 999.6213 1007.9359 1027.1044 1041.8519 1047.4240 1054.1525 1078.6459 1096.6756 1110.9054 1119.1909 1144.9872 1167.0965 1172.3338 1183.1011 1183.5430 1211.6854 1254.5252 1256.5661 1266.0701 1270.4906 1276.9234 1295.9154 1309.7271 1315.1034 1328.1274 1332.7921 1343.2491 1347.0172 1351.9037 1363.3538 1365.7416 1389.9288 1446.1314 1456.2151 1456.5446 1457.7769 1461.2590 1472.0640 1472.1727 1481.0407 1486.9562 1497.2951 2885.2351 2936.3769 2971.9251 2973.1604 2984.0637 2987.7384 2990.2068 2996.7877 3003.2231 3008.1864 3010.4673 3028.0996 3043.6953 3043.9757 3057.8937 3071.7297 3072.4607 3082.3357 3103.5822 3460.5399 3492.7154 4.1011 7.9288 6.1534 4.0453 4.5475 3.9519 3.1569 5.4213 2.3533 2.4581 2.2362 3.5953 2.9556 3.7854 6.5834 3.1101 5.4228 4.8753 2.7151 4.0633 3.8081 2.6559 3.7247 2.1178 4.0055 2.9137 4.1023 8.8265 6.5305 2.3549 4.0043 4.2086 1.8871 3.6518 3.1777 3.0315 1.2013 1.8653 1.1769 2.8038 1.9144 2.2873 2.3387 2.5294 6.9471 1.6195 3.5722 3.6581 5.3301 2.4354 2.9366 1.2274 2.7529 2.0340 2.1671 1.9758 2.0860 2.0524 1.6823 1.3012 1.2985 1.4705 2.9296 1.2976 1.2345 1.1900 1.1736 1.2091 1.1202 1.1987 1.3372 1.2222 1.1987 1.1522 1.4115 1.4610 1.4276 1.2871 1.3296 1.4990 1.0888 1.0938 1.0889 1.0858 1.2638 1.0901 1.0762 1.0845 1.0803 1.0852 1.0696 1.0612 1.0532 1.0666 1.0598 1.0800 1.0672 1.0611 1.0983 1.0691 1.0843 1.0588 1.1004 1.1084 1.1011 1.1014 1.1024 1.0999 1.1082 1.0662 1.0757 0.0016 0.0002 0.0010 0.0014 0.0048 0.0076 0.0069 0.0174 0.0120 0.0156 0.0174 0.0318 0.0306 0.0641 0.1139 0.0683 0.1386 0.1447 0.0940 0.1702 0.1773 0.1434 0.2270 0.1519 0.3227 0.2894 0.4310 1.0757 0.8598 0.3494 0.6434 0.7172 0.3297 0.6706 0.8360 1.0510 0.4216 0.6951 0.4590 1.1846 0.8343 1.0219 1.0559 1.1464 3.2051 0.8391 1.9378 2.1297 3.1380 1.4577 1.8253 0.7850 1.7794 1.3317 1.4855 1.4001 1.5168 1.5147 1.2995 1.0443 1.0514 1.2127 2.4179 1.1225 1.1447 1.1070 1.1083 1.1499 1.0762 1.1860 1.3515 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