Gaussian 09 GINC-KIMIK2071 CBGUSER 000298237 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 380.2846999999999 0 1 AuxInfo=1/0/N:20,23,21,22,19,17,15,16,18,13,14,9,10,11,12,8,4,7,5,6,3,1,2/E:(10,11)(12,13)(14,15)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:41SSSOOOOOO1O1O1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;;s1;s1;s2;s2;s3;s3;s5;s6s15;s7s15;s4s8s16;s4s17;s8;s1;s2;s3;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17815.inp" -scrdir="/scratch/" chk=000298237.chk nprocshared=4 mem=3GB #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 000298237 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 32 32 32 16 16 16 16 16 16 16 16 16 16 16 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 7 8 8 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 9 10 21 6 11 12 22 7 13 14 23 18 19 15 16 17 18 20 16 17 24 18 25 19 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.7125 1.4411 1.4366 1.7188 1.7016 1.4388 1.438 1.7217 1.7176 1.4349 1.4437 1.7192 1.4088 1.4431 1.428 1.4293 1.423 1.439 1.4451 1.5442 1.5495 1.1201 1.5477 1.1173 1.5362 1.1251 1.1176 1.1107 1.1045 1.0952 1.0967 1.094 1.1026 1.1018 1.1168 1.1024 1.1005 1.1161 1.1058 1.1172 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 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 5 5 5 9 9 10 6 6 6 11 11 12 7 7 7 13 13 14 18 1 2 3 18 5 5 5 16 16 17 6 6 6 15 15 18 7 7 7 15 15 19 4 4 4 8 8 16 4 4 4 17 17 28 8 8 8 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 10 21 10 21 21 11 12 22 12 22 22 13 14 23 14 23 23 19 15 16 17 20 16 17 24 17 24 24 15 18 25 18 25 25 15 19 26 19 26 26 8 16 27 16 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 99.6386 106.2516 104.2291 122.0917 110.5469 111.7092 106.7866 100.5115 101.5615 121.595 111.7638 111.7782 103.396 104.1799 103.1173 120.4019 110.9276 112.5725 117.3416 119.8517 122.5207 118.3188 113.9114 107.0652 105.0747 111.1742 112.1734 110.2035 110.986 102.6224 112.5646 108.6703 112.1786 110.8764 109.7218 108.6243 107.13 110.2297 111.6421 109.3533 109.8313 110.0709 112.4108 103.081 105.4666 111.395 114.5243 114.0712 100.9697 108.0664 110.8695 111.1983 111.2441 103.165 110.3947 109.5461 110.8444 111.8193 110.8223 114.1898 114.3423 113.9833 105.4473 103.2101 104.4904 114.0952 114.3171 111.6479 105.9207 104.9715 105.0379 112.8097 113.7606 114.3624 102.8284 106.2723 105.8174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 21 5 5 5 9 9 9 10 10 10 11 12 22 6 6 6 11 11 11 12 12 12 13 14 23 7 7 7 13 13 13 14 14 14 19 19 19 18 18 18 1 1 1 2 2 2 3 3 3 20 20 20 18 18 18 5 5 5 17 17 17 24 24 24 5 5 5 16 16 16 24 24 24 6 6 6 15 15 15 25 25 25 7 7 7 15 15 15 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 21 21 21 21 21 21 21 21 21 6 6 6 22 22 22 22 22 22 22 22 22 7 7 7 23 23 23 23 23 23 23 23 23 18 18 18 19 19 19 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 33 34 35 33 34 35 33 34 35 16 16 16 36 37 38 36 37 38 36 37 38 17 17 17 39 40 41 39 40 41 39 40 41 8 16 27 17 28 29 16 17 24 15 18 25 15 19 26 4 16 27 30 31 32 6 18 25 6 18 25 6 18 25 7 19 26 7 19 26 7 19 26 4 8 27 4 8 27 4 8 27 4 28 29 4 28 29 4 28 29 150.9091 23.2604 -94.8652 155.5353 -82.8836 37.2388 -98.2335 23.3476 143.47 41.2228 162.8039 -77.0736 -6.9608 -134.7344 110.2339 84.4228 -153.4479 -34.3915 -162.0562 -39.9269 79.1295 -21.9721 100.1572 -140.7863 141.3855 14.7487 -102.9874 -13.2473 103.3886 -134.857 96.8613 -146.5028 -24.7484 -124.9177 -8.2818 113.4726 -64.8294 52.4152 176.2482 -51.4263 -170.3746 72.7883 104.5816 -135.9762 -15.8378 -168.8379 -48.043 73.7019 103.8721 -135.3891 -15.9222 -59.975 178.5421 53.7249 167.7537 49.2746 -73.0307 -76.1246 162.8153 39.7566 169.1108 48.0507 -75.0079 44.9115 -76.1486 160.7927 -44.196 -162.1075 76.1431 71.7779 -46.1336 -167.883 -164.459 77.6295 -44.1199 -165.2641 -45.3121 77.5265 -50.1171 69.835 -167.3264 73.5897 -166.4582 -43.6196 -72.2696 40.8941 165.2126 46.5349 159.6986 -75.9829 168.0078 -78.8285 45.49 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 17391 NPrTT= 85612 LenC2= 14842 LenP2D= 44627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.90D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00197 0.00561 0.00565 0.00647 0.01225 0.01256 0.01328 0.01417 0.01599 0.01877 0.01959 0.02111 0.02515 0.03375 0.03478 0.04595 0.04797 0.04966 0.05347 0.05533 0.05754 0.06416 0.06743 0.06884 0.07037 0.07087 0.07106 0.07183 0.07229 0.07269 0.07573 0.07907 0.08150 0.08468 0.08859 0.09237 0.09349 0.09907 0.10124 0.10496 0.10577 0.10898 0.10964 0.11598 0.12580 0.13438 0.15151 0.15910 0.15977 0.15994 0.15999 0.16011 0.16017 0.16043 0.16087 0.16138 0.16243 0.16474 0.16731 0.16948 0.17671 0.17881 0.18416 0.19373 0.19513 0.19874 0.20086 0.20892 0.21878 0.22364 0.23914 0.25078 0.26104 0.26653 0.26891 0.27610 0.27931 0.28649 0.31120 0.31585 0.31638 0.31767 0.31900 0.31925 0.31946 0.32547 0.32782 0.33103 0.33161 0.33277 0.33412 0.33428 0.33508 0.33559 0.33738 0.33793 0.33837 0.34148 0.34255 0.34440 0.35223 0.37328 0.38467 0.38914 0.39361 0.39923 0.40460 0.42026 0.45364 0.47914 0.54832 0.99037 1.00272 1.01267 1.02223 1.02411 RFO step: Lambda=-3.35966278D-07. 1 2 3 0.00163704 0.00000178 0.00000000 0.00000138 0.00000014 0.00000014 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 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 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 3.59333 3.05245 3.05869 3.59351 3.54831 3.06256 3.05614 3.59178 3.62302 3.04196 3.06998 3.59023 2.74837 2.79077 2.76987 2.78168 2.77409 2.75965 2.79218 2.92062 2.92683 2.09889 2.94246 2.08926 2.90072 2.10216 2.08936 2.07820 2.09502 2.07988 2.08678 2.09505 2.07762 2.07505 2.07435 2.07511 2.07676 2.07655 2.07468 2.07474 2.07748 1.78711 1.89866 1.75704 2.12527 1.90804 1.94486 1.92954 1.83116 1.66605 2.11502 1.93666 1.92911 1.83428 1.86456 1.76952 2.12048 1.92253 1.91645 1.98239 2.01876 2.07610 1.96226 1.95508 1.90388 1.87590 1.92729 1.95753 1.89592 1.90354 1.76784 1.99036 1.94459 1.97132 1.90786 1.88044 1.91329 1.90998 1.90659 1.92813 1.90352 1.90214 1.96448 1.93578 1.81360 1.88183 1.93162 1.93714 1.95020 1.83159 1.91809 1.92409 1.91482 1.92376 1.84664 1.93544 1.93115 1.92256 1.92469 1.90308 1.84288 1.83123 1.86011 1.96638 1.98397 1.96444 1.83693 1.85997 1.82048 1.97391 1.95529 1.99952 1.83898 1.84598 1.84034 1.96855 1.97239 1.98158 2.43390 0.16321 -1.88203 -3.12559 -1.04457 1.04231 -1.25270 0.82832 2.91520 1.14673 -3.05543 -0.96855 0.05487 -2.25301 2.05871 1.12930 -3.05334 -0.93162 3.12726 -1.05538 1.06634 -0.75870 1.34184 -2.81963 2.46551 0.19118 -1.81527 -0.95167 1.13697 -3.04199 0.98409 3.07272 -1.10624 -2.91925 -0.83061 1.27361 -1.12165 0.98838 3.07092 -1.05083 -3.13592 1.07913 1.83812 -2.31875 -0.24421 3.08140 -1.07898 1.05438 1.98550 -2.18053 -0.09934 -1.08510 3.05744 0.93573 3.11917 1.03474 -1.07935 -1.24240 2.90474 0.81148 2.96466 0.82861 -1.26465 0.85931 -1.27674 2.91319 -0.84455 -2.95074 1.24218 1.24797 -0.85822 -2.94849 -2.93429 1.24271 -0.84756 -2.88270 -0.72453 1.39374 -0.87664 1.28153 -2.88338 1.23229 -2.89272 -0.77445 -1.15262 0.87700 2.99873 0.95554 2.98516 -1.17629 3.04664 -1.20693 0.91480 0.00001 -0.00006 0.00008 -0.00009 0.00016 0.00005 -0.00001 -0.00004 0.00007 0.00006 -0.00002 -0.00012 -0.00003 0.00001 0.00001 -0.00008 0.00004 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00007 0.00004 -0.00003 -0.00003 0.00007 0.00004 -0.00012 -0.00004 0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00007 0.00005 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 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-0.00031 -0.00017 0.00023 0.00016 0.00000 0.00018 0.00011 -0.00004 0.00026 0.00018 0.00003 -0.00011 -0.00016 -0.00010 0.00004 -0.00002 0.00005 -0.00017 -0.00022 -0.00016 -0.00010 -0.00019 -0.00017 -0.00014 -0.00022 -0.00020 0.00002 -0.00007 -0.00004 0.00043 -0.00010 0.00006 -0.00068 0.00105 0.00011 0.00003 -0.00049 0.00060 0.00016 -0.00005 -0.00072 -0.00041 -0.00008 -0.00001 -0.00022 0.00000 0.00011 -0.00003 0.00014 0.00015 -0.00001 0.00024 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00002 0.00000 -0.00003 0.00002 0.00041 -0.00039 0.00023 0.00005 0.00002 -0.00025 0.00010 0.00004 -0.00014 0.00000 -0.00006 0.00003 0.00083 0.00002 -0.00088 -0.00032 0.00013 0.00012 -0.00006 -0.00036 0.00012 -0.00015 0.00004 0.00011 -0.00015 0.00002 -0.00011 -0.00005 0.00020 0.00003 0.00020 0.00012 -0.00043 0.00009 -0.00001 -0.00036 0.00030 0.00008 0.00002 -0.00012 0.00009 0.00007 -0.00004 0.00018 -0.00010 -0.00008 -0.00003 -0.00012 0.00003 0.00001 0.00022 -0.00008 -0.00007 0.00001 0.00005 0.00003 -0.00006 0.00000 -0.00004 0.00004 0.00037 -0.00003 -0.00026 -0.00004 -0.00001 0.00017 0.00003 0.00008 -0.00023 0.00021 -0.00020 0.00011 0.00001 0.00031 -0.00005 -0.00016 -0.00016 -0.00037 -0.00047 -0.00015 -0.00165 -0.00175 -0.00160 -0.00109 -0.00120 -0.00104 -0.00123 -0.00133 -0.00118 -0.00063 -0.00073 -0.00072 0.00194 0.00178 0.00160 0.00198 0.00181 0.00163 0.00195 0.00179 0.00161 -0.00092 -0.00107 -0.00083 -0.00287 -0.00287 -0.00289 -0.00231 -0.00230 -0.00233 -0.00253 -0.00252 -0.00254 0.00077 0.00067 0.00071 -0.00018 -0.00040 -0.00035 -0.00058 -0.00075 -0.00059 0.00150 0.00110 0.00133 0.00167 0.00166 0.00199 0.00000 0.00008 0.00022 0.00106 0.00109 0.00109 0.00032 0.00028 0.00051 0.00051 0.00047 0.00070 0.00037 0.00033 0.00056 -0.00008 -0.00023 -0.00027 -0.00011 -0.00026 -0.00030 -0.00012 -0.00027 -0.00031 -0.00061 -0.00062 -0.00079 -0.00074 -0.00075 -0.00092 -0.00090 -0.00091 -0.00108 0.00020 0.00031 0.00032 -0.00003 0.00007 0.00008 -0.00012 -0.00001 0.00000 3.59376 3.05235 3.05875 3.59283 3.54936 3.06266 3.05618 3.59129 3.62362 3.04212 3.06993 3.58951 2.74796 2.79069 2.76985 2.78147 2.77409 2.75976 2.79216 2.92076 2.92698 2.09889 2.94270 2.08925 2.90068 2.10216 2.08937 2.07820 2.09503 2.07989 2.08679 2.09506 2.07764 2.07505 2.07432 2.07509 2.07681 2.07657 2.07468 2.07471 2.07749 1.78752 1.89828 1.75728 2.12532 1.90806 1.94461 1.92964 1.83120 1.66591 2.11502 1.93660 1.92913 1.83511 1.86458 1.76864 2.12017 1.92267 1.91657 1.98233 2.01840 2.07622 1.96211 1.95512 1.90398 1.87575 1.92731 1.95741 1.89586 1.90373 1.76787 1.99056 1.94471 1.97089 1.90795 1.88043 1.91293 1.91028 1.90667 1.92815 1.90339 1.90222 1.96455 1.93575 1.81378 1.88174 1.93155 1.93711 1.95008 1.83162 1.91810 1.92431 1.91474 1.92369 1.84666 1.93549 1.93119 1.92251 1.92470 1.90304 1.84291 1.83160 1.86008 1.96612 1.98393 1.96443 1.83710 1.86000 1.82056 1.97368 1.95551 1.99932 1.83909 1.84599 1.84065 1.96850 1.97223 1.98142 2.43353 0.16274 -1.88218 -3.12724 -1.04632 1.04071 -1.25379 0.82713 2.91416 1.14550 -3.05677 -0.96973 0.05424 -2.25374 2.05799 1.13125 -3.05156 -0.93002 3.12924 -1.05356 1.06797 -0.75675 1.34363 -2.81802 2.46459 0.19011 -1.81610 -0.95454 1.13410 -3.04489 0.98178 3.07042 -1.10857 -2.92177 -0.83313 1.27107 -1.12088 0.98905 3.07163 -1.05101 -3.13632 1.07878 1.83754 -2.31950 -0.24480 3.08289 -1.07789 1.05570 1.98717 -2.17887 -0.09736 -1.08509 3.05751 0.93595 3.12023 1.03583 -1.07826 -1.24208 2.90502 0.81199 2.96517 0.82908 -1.26395 0.85968 -1.27640 2.91375 -0.84463 -2.95097 1.24191 1.24785 -0.85849 -2.94879 -2.93441 1.24244 -0.84787 -2.88331 -0.72515 1.39295 -0.87738 1.28079 -2.88430 1.23139 -2.89363 -0.77553 -1.15241 0.87731 2.99905 0.95551 2.98523 -1.17621 3.04652 -1.20694 0.91480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000027 0.007088 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.589400e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 7 8 8 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 9 10 21 6 11 12 22 7 13 14 23 18 19 15 16 17 18 20 16 17 24 18 25 19 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.9015 1.6153 1.6186 1.9016 1.8777 1.6206 1.6172 1.9007 1.9172 1.6097 1.6246 1.8999 1.4544 1.4768 1.4657 1.472 1.468 1.4603 1.4776 1.5455 1.5488 1.1107 1.5571 1.1056 1.535 1.1124 1.1056 1.0997 1.1086 1.1006 1.1043 1.1087 1.0994 1.0981 1.0977 1.0981 1.099 1.0989 1.0979 1.0979 1.0994 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 5 5 5 9 9 10 6 6 6 11 11 12 7 7 7 13 13 14 18 1 2 3 18 5 5 5 16 16 17 6 6 6 15 15 18 7 7 7 15 15 19 4 4 4 8 8 16 4 4 4 17 17 28 8 8 8 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 10 21 10 21 21 11 12 22 12 22 22 13 14 23 14 23 23 19 15 16 17 20 16 17 24 17 24 24 15 18 25 18 25 25 15 19 26 19 26 26 8 16 27 16 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 102.3941 108.7854 100.6712 121.7689 109.3227 111.432 110.5542 104.9175 95.4577 121.1815 110.9622 110.5298 105.0967 106.8313 101.386 121.4948 110.1531 109.8044 113.5825 115.6664 118.9516 112.429 112.0178 109.0841 107.4812 110.4256 112.158 108.6282 109.0645 101.2899 114.0392 111.4166 112.9483 109.3123 107.7411 109.6235 109.434 109.2398 110.4738 109.0635 108.9845 112.5564 110.9122 103.9115 107.8211 110.6738 110.99 111.7381 104.9422 109.8984 110.242 109.7114 110.2233 105.8047 110.8923 110.6469 110.1548 110.2768 109.0385 105.5892 104.9215 106.5765 112.6653 113.6731 112.5543 105.2485 106.5685 104.3058 113.0969 112.0301 114.5643 105.3657 105.7669 105.4435 112.7896 113.0094 113.5364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 21 5 5 5 9 9 9 10 10 10 11 12 22 6 6 6 11 11 11 12 12 12 13 14 23 7 7 7 13 13 13 14 14 14 19 19 19 18 18 18 1 1 1 2 2 2 3 3 3 20 20 20 18 18 18 5 5 5 17 17 17 24 24 24 5 5 5 16 16 16 24 24 24 6 6 6 15 15 15 25 25 25 7 7 7 15 15 15 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 21 21 21 21 21 21 21 21 21 6 6 6 22 22 22 22 22 22 22 22 22 7 7 7 23 23 23 23 23 23 23 23 23 18 18 18 19 19 19 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 15 15 15 33 34 35 33 34 35 33 34 35 16 16 16 36 37 38 36 37 38 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-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.2846999999999 AuxInfo=1/0/N:20,23,21,22,19,17,15,16,18,13,14,9,10,11,12,8,4,7,5,6,3,1,2/E:(10,11)(12,13)(14,15)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:41SSSOOOOOO1O1O1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;;s1;s1;s2;s2;s3;s3;s5;s6s15;s7s15;s4s8s16;s4s17;s8;s1;s2;s3;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862591 0.000000 4.482752 7.173609 0.000000 5.602515 4.554178 4.681962 0.000000 1.712538 4.485065 3.188170 4.106780 0.000000 3.366399 1.701600 5.632603 3.701029 2.841451 0.000000 4.239190 5.778038 1.717622 2.994233 2.587577 4.333445 0.000000 5.250341 3.228575 6.136611 2.333856 4.322263 2.690877 4.546920 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5.998009 4.436696 1.110686 2.172306 2.180876 2.928478 2.862212 4.253212 3.989047 4.616066 4.969183 0.000000 4.125851 3.137367 4.600784 2.797757 2.594504 2.139536 2.882756 3.370350 5.246731 4.706307 3.092453 3.994456 5.462855 5.438120 2.177422 1.105587 2.910441 2.167018 3.400760 4.570420 4.212957 4.543320 4.696099 3.077359 0.000000 4.009666 6.284405 2.669096 3.440009 2.765000 4.492439 2.113925 4.357126 4.439137 4.128095 6.652967 7.134288 3.996949 2.204526 2.182146 3.511926 1.112418 3.945391 2.169024 5.376050 5.553247 6.869178 3.773204 2.433484 3.929993 0.000000 5.953686 3.228084 6.208854 2.027526 4.618284 2.983390 4.293240 2.120172 7.277908 5.959646 2.491932 4.720020 6.855672 6.827072 3.530404 2.209143 3.916807 1.105644 3.349985 2.654699 6.095528 3.928584 6.817339 3.956974 2.421700 4.952596 0.000000 6.157440 6.613100 3.819083 2.056193 4.579448 5.233277 2.633075 3.935643 6.844471 6.157688 6.402266 7.848949 4.288615 3.893872 3.487936 3.900594 2.175717 3.350256 1.099737 4.329984 7.343408 7.128633 5.395929 3.879262 4.192714 2.566134 4.081085 0.000000 5.384785 5.762946 4.723900 2.127093 4.196600 4.309918 3.407802 2.668271 6.333480 4.966766 5.874930 7.044827 5.639213 4.457672 2.834829 3.323896 2.175597 2.735955 1.108635 3.205231 6.610656 5.886324 5.973275 2.717653 4.062890 2.452151 3.719519 1.811464 0.000000 7.113271 5.050157 8.141562 3.896691 6.418513 4.645485 6.479022 2.068915 8.534365 6.242319 5.077706 6.566325 9.035243 8.036982 5.028686 4.507077 5.351911 3.350501 4.342380 1.100627 7.685322 4.143219 9.048923 4.577699 5.407829 5.874494 3.657768 5.059861 3.680327 0.000000 7.233710 5.466821 7.104016 2.602556 6.106687 4.849020 5.428918 2.136897 8.504490 6.665175 5.123466 7.046238 7.756274 7.143535 4.656538 4.155782 4.514038 2.705780 3.189313 1.104275 7.944630 5.159453 8.250352 4.531578 4.852480 5.135903 2.992600 3.653767 2.785987 1.807858 0.000000 7.419513 4.413275 8.035025 3.348235 6.422132 4.427398 6.193883 2.137175 8.862094 6.899033 3.896979 6.024697 8.725714 8.286868 5.095294 4.111378 5.404739 2.724043 4.367129 1.108655 7.703385 3.971997 8.881368 5.017563 4.724218 6.202433 2.469982 5.016133 4.141932 1.812800 1.802015 0.000000 2.438961 4.896490 7.167627 7.475218 3.881837 4.125756 6.580471 6.663752 3.145876 3.139128 6.292518 4.072151 8.582853 7.341115 4.806267 5.086355 6.188288 6.524036 7.332537 8.100192 1.099429 5.628241 6.096180 4.733587 5.278033 6.370267 7.039647 8.282234 7.429079 8.320306 8.749679 8.472117 0.000000 2.428416 4.663892 5.980250 6.705540 3.009898 3.819483 5.424735 6.457662 2.941823 3.779710 5.712155 3.952215 7.233094 6.503830 4.194689 4.376648 5.410729 5.922315 6.657453 7.913317 1.098071 5.926552 4.743579 4.550799 4.211660 5.746230 6.347519 7.498661 7.020400 8.365967 8.432655 8.211434 1.828914 0.000000 2.451953 3.136747 6.526548 5.947863 3.033964 2.424730 5.509306 5.136103 3.756892 3.075017 4.471279 2.560901 7.840297 6.908475 3.630682 3.478347 5.119268 4.879744 6.067372 6.553628 1.097696 4.151390 5.753037 3.722707 3.651664 5.581780 5.279003 7.058505 6.241133 6.895642 7.230877 6.812248 1.839244 1.826291 0.000000 5.205604 2.432346 8.752009 5.965463 5.475741 2.920910 7.226423 3.897765 6.798268 4.528088 3.779944 2.947270 9.996897 8.887953 4.948870 4.229977 6.328342 4.560055 6.432833 4.763257 4.705047 1.098102 8.662376 4.507029 4.945870 6.895942 4.729064 7.514819 6.151398 4.663164 5.796437 4.826412 4.960706 5.569178 3.743302 0.000000 6.696465 2.451868 9.624903 6.171776 6.598340 3.774997 7.907462 4.215112 8.295925 6.198606 3.103870 3.227140 10.678468 9.955254 5.933326 4.817865 7.161250 4.750684 6.997961 4.665624 6.036983 1.098976 9.641776 5.699790 5.343204 7.910896 4.503223 8.001750 6.815406 4.670017 5.744761 4.307640 6.414739 6.719640 4.968206 1.833137 0.000000 5.761753 2.419150 8.259260 4.650256 5.463800 2.789142 6.541445 2.455291 7.366704 5.102296 3.072438 3.740495 9.343185 8.439511 4.524011 3.571423 5.616199 3.288021 5.324850 3.040772 5.622740 1.098863 8.529379 4.175798 4.360947 6.309158 3.347232 6.337853 5.028075 3.046902 4.112347 3.009354 6.148578 6.353686 4.636036 1.821689 1.849135 0.000000 4.683214 7.051062 2.433149 5.765804 3.391600 5.750272 2.990820 7.130769 4.347876 6.036741 7.216459 7.200267 3.028226 3.758676 4.327340 4.926504 4.100979 6.024433 5.403163 8.336168 5.255388 8.516647 1.097872 5.268581 4.313161 4.324761 6.502304 5.585049 6.260225 9.116317 8.268328 8.734773 6.157697 4.586266 5.630625 8.585033 9.400727 8.421273 0.000000 3.298395 6.838044 2.438947 5.778602 2.462974 5.256180 3.101400 6.688143 2.708801 4.585861 7.366321 6.962901 3.763485 2.971391 3.606598 4.662794 3.587250 5.891295 5.099105 8.000359 4.355343 8.025998 1.097905 4.267005 4.434558 3.456395 6.611213 5.458954 5.693824 8.602459 8.006325 8.574679 5.121025 3.936924 4.914342 7.892583 9.013555 7.915523 1.828799 0.000000 5.106265 8.462404 2.435247 6.860223 4.223736 6.952703 3.902488 8.174596 4.255176 6.366358 8.796654 8.590500 3.085264 3.167772 5.196659 6.180192 4.767333 7.248420 6.138036 9.378793 6.066232 9.745907 1.099353 5.920803 5.793361 4.547640 7.897363 6.195721 6.851328 10.053626 9.229706 9.935878 6.787874 5.487539 6.657870 9.679335 10.709540 9.595186 1.832334 1.837919 0.000000 0.2635891 0.1464188 0.1132391 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= 278 278 279 279 280 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 85612 LenC2= 14525 LenP2D= 42971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.10D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2371.78111564268 -2371.75532706700 0.025788575687 -2372.53056214358 -0.775235076587 -2370.68785032081 1.842711822772 -2372.84548887257 -2.157638551762 -2372.98103776733 -0.135548894759 -2373.02003763902 -0.038999871694 -2373.02460994286 -0.004572303839 -2373.02483052147 -0.000220578601 -2373.02485901470 -0.000028493232 -2373.02486226647 -0.000003251776 -2373.02475513727 0.000107129201 -2373.02475563790 -0.000000500623 -2373.02475573107 -0.000000093174 -2373.02475703091 -0.000001299835 -2373.02475707294 -0.000000042033 -2373.02475707731 -0.000000004371 -2373.02475707762 -0.000000000313 -2373.02475707768 -0.000000000056 -2373.02475707770 -0.000000000023 -2373.02475708 20 2.369671945723e+03 -1.170284048454e+04 3.910460656320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93892446e+00 1.00753655e+00 -5.57150861e-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 16 16 16 8 8 8 8 8 8 8 8 8 8 8 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 0.065697282 -0.028421351 0.085177372 -0.013761657 0.004478270 -0.110254669 0.067063534 0.071674460 0.052282029 -0.002501818 -0.018662027 0.017666600 -0.004562267 -0.034165234 0.019949724 -0.036425656 0.018105309 -0.025957549 0.044197532 -0.016301238 0.020584697 -0.002370875 0.019529338 -0.005080089 -0.177452690 0.037662418 0.044861974 0.065792488 0.028701351 -0.183997752 0.048422826 -0.164845346 0.090997227 -0.008844923 0.165238129 0.098603466 -0.073330360 -0.158027697 0.086853816 -0.054002280 0.046709791 -0.176847365 0.013138137 -0.016263136 -0.007415510 -0.007187408 -0.019249952 0.004403851 0.011332574 0.002846164 -0.021721196 0.005619232 -0.005988328 0.009724011 -0.008196125 -0.008638353 -0.009063670 -0.000103926 0.000473869 -0.006903154 0.065093497 0.032997639 0.063408730 0.043478297 0.007648237 -0.083617945 -0.004002452 0.079612998 0.053128074 -0.000800162 -0.005178365 0.006498553 -0.001222680 -0.004129630 -0.009443569 0.006037997 -0.001863435 0.006795140 -0.005535312 0.007875897 -0.003516590 -0.003554828 0.008543612 -0.007029927 -0.003868188 0.001510497 -0.004067475 0.005702862 -0.003837186 -0.004919223 0.000662775 -0.005473712 -0.001361251 0.008887321 -0.004307512 0.002227228 -0.008063291 0.000100566 -0.009275881 -0.010303886 -0.004501474 -0.005220316 -0.011292202 -0.001394577 -0.010065640 -0.006017690 0.002192306 0.009776387 -0.000573560 -0.001280130 0.011710005 -0.003692547 0.000662877 0.014345264 -0.001623223 -0.009084686 -0.005074370 0.002781002 -0.013553863 -0.004457286 -0.004617350 -0.011396495 -0.003703718 0.183997752 0.049349445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2373.27838640049 -2373.27843027638 -0.000043875891 -2373.27842489375 0.000005382635 -2373.27843084771 -0.000005953958 -2373.27843091764 -0.000000069937 -2373.27843098916 -0.000000071516 -2373.27843101414 -0.000000024980 -2373.27843101536 -0.000000001219 -2373.27843101555 -0.000000000194 -2373.27843101568 -0.000000000129 -2373.27843102 10 2.365039033234e+03 -1.134237101275e+04 3.734629217122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74109 1.22730 0.97822 1.00513 1.17131 0.52723 1.79673 1.79611 1.79677 0.20825 0.21047 0.20884 0.70591 0.67026 0.69950 0.29288 0.53288 0.36789 0.74110 1.22730 0.97827 1.00518 1.17094 0.52349 1.79625 1.79632 1.79686 0.21024 0.20806 0.20923 0.67571 0.70243 0.69571 0.51115 0.25425 0.42593 0.74109 1.22730 0.97815 1.00525 1.17038 0.52872 1.79607 1.79715 1.79655 0.21043 0.20866 0.20848 0.66937 0.70697 0.70120 0.52259 0.36436 0.30801 1.13242 0.85928 0.95099 0.90049 1.06016 1.12153 1.22463 0.24092 0.33841 0.38617 1.13267 0.85905 0.96148 0.96803 1.22510 0.92372 1.16619 0.44964 0.30927 0.43466 1.13266 0.85906 0.95915 0.97503 1.01655 1.08376 1.21930 0.37197 0.36522 0.47188 1.13271 0.85901 0.96693 0.96424 0.91253 1.29536 1.09438 0.33012 0.48541 0.35332 1.13240 0.85936 0.94252 0.92250 1.17974 1.13971 1.08795 0.36115 0.38763 0.28472 1.13289 0.85887 0.98327 1.01734 0.85820 1.15894 1.23840 0.29523 0.47159 0.49856 1.13289 0.85886 0.98406 1.02155 1.15329 1.17030 0.92810 0.45463 0.47752 0.32756 1.13288 0.85888 0.98251 1.02219 1.15932 0.91760 1.17822 0.47389 0.32684 0.46203 1.13288 0.85887 0.98285 1.01781 1.18692 0.92075 1.14805 0.48975 0.33803 0.44049 1.13290 0.85884 0.98625 1.01681 1.13043 0.98069 1.14073 0.44639 0.35436 0.44754 1.13289 0.85888 0.98244 1.02103 1.13855 1.23484 0.87987 0.46729 0.50393 0.30324 1.17442 0.81392 0.74085 0.58673 0.82799 0.82587 0.90175 0.04964 0.02399 0.14866 1.17445 0.81392 0.74782 0.57253 0.83387 0.74941 0.96618 0.03159 -0.03063 0.20278 1.17441 0.81397 0.73927 0.60756 0.89528 0.86835 0.79823 0.10484 0.06142 0.05228 1.17457 0.81395 0.76087 0.55432 0.86063 0.81466 0.80607 0.12913 0.09074 0.05657 1.17439 0.81409 0.74406 0.63677 0.78926 0.94017 0.86753 0.07908 0.17605 0.12746 1.17436 0.81428 0.74814 0.67569 0.86350 0.84519 0.92125 0.15294 0.13758 0.17707 1.17433 0.81418 0.74238 0.81280 0.92537 0.92602 0.83090 0.17713 0.18886 0.13578 1.17432 0.81419 0.74136 0.80871 0.90117 0.98959 0.79304 0.17731 0.21075 0.11914 1.17433 0.81419 0.74263 0.80896 0.97595 0.81311 0.89443 0.20427 0.13159 0.16926 0.50060 0.18228 0.50803 0.20181 0.50069 0.20058 0.51302 0.20391 0.51078 0.23174 0.51004 0.27530 0.51355 0.25319 0.51075 0.24059 0.51143 0.26981 0.50025 0.21286 0.50000 0.21699 0.49283 0.17919 0.49925 0.20893 0.50036 0.21808 0.49508 0.18396 0.50016 0.21709 0.49374 0.18349 0.50035 0.21379 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 S S S O O O O O O O O O O O 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 1.063221 1.071586 1.059291 -0.215013 -0.429803 -0.454594 -0.394025 -0.297692 -0.513297 -0.508771 -0.514354 -0.516395 -0.494927 -0.522942 -0.093819 -0.061927 -0.115614 -0.061507 -0.348864 -0.510000 -0.727746 -0.729589 -0.728711 0.317115 0.290158 0.298736 0.283073 0.257476 0.214664 0.233253 0.248658 0.218762 0.286888 0.283019 0.327982 0.291823 0.281555 0.320954 0.282756 0.322765 0.285854 0.00000 2.32958174e+00 1.08014106e+00 -4.43349010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9212 2.7454 -1.1269 6.6233 -158.4751 -168.7936 -164.0905 -8.1914 -25.5328 15.4754 5.3113 -5.0072 -0.3041 -8.1914 -25.5328 15.4754 234.8806 -24.1716 -103.4428 102.0034 21.7252 -46.7415 -1.6186 -48.8461 -46.9918 -32.9083 -6832.0666 -3838.4525 -1362.5387 -560.1088 -340.6644 -545.2622 -87.6742 -69.5179 -217.4871 -2142.2733 -1486.6628 -927.6090 -33.3144 -3.6294 -246.1033 0 -2373.278431 9.557E-9 4.694E-5 3.9488227,-3.7227499,-0.2260728,-6.0901212,-18.9829965,11.5055513 C01 [X(C9H18O11S3)] 2.3295817 1.0801411 -0.443349 @ -0.000081591 0.000062672 0.000153072 0.000149465 0.000071242 0.000051399 -0.000049814 0.000117915 0.000018328 0.000013911 0.000015304 0.000036547 0.000035199 -0.000020528 0.000021741 -0.000183507 -0.000096481 -0.000058159 0.000061573 0.000089492 0.000079157 0.000012072 -0.000015424 0.000013092 0.000066338 -0.000011088 -0.000009172 0.000052957 0.000003093 -0.000063884 0.000017036 -0.000059950 0.000002869 -0.000005246 0.000006424 -0.000037410 -0.000058619 -0.000040721 0.000014077 -0.000022753 -0.000018696 0.000025365 -0.000052832 -0.000010376 -0.000059687 0.000068883 0.000108095 0.000058040 0.000024124 -0.000035566 -0.000079081 -0.000031899 -0.000052181 -0.000053895 -0.000027437 0.000002404 -0.000012602 -0.000028658 0.000018740 -0.000022096 -0.000043665 -0.000073725 -0.000093943 -0.000048004 -0.000010937 0.000050242 0.000057887 -0.000106810 -0.000103032 0.000014467 0.000012812 0.000011062 -0.000004799 -0.000004050 -0.000005107 0.000008620 0.000018117 0.000008079 -0.000001319 -0.000006032 0.000006603 0.000007503 -0.000002887 -0.000002937 -0.000002993 0.000003059 -0.000004470 -0.000003831 -0.000006663 0.000004057 0.000000042 -0.000013774 0.000009724 0.000006197 -0.000019694 0.000005508 0.000012410 0.000010531 -0.000002230 0.000010885 0.000033212 0.000006890 -0.000010019 0.000000942 0.000013210 0.000028213 -0.000000125 0.000004184 0.000012513 -0.000021429 -0.000003108 0.000007479 -0.000003106 -0.000008973 -0.000012546 0.000013013 0.000011740 0.000003749 0.000006796 0.000016023 -0.000001991 0.000036381 -0.000001227 380.2846999999999 AuxInfo=1/0/N:20,23,21,22,19,17,15,16,18,13,14,9,10,11,12,8,4,7,5,6,3,1,2/E:(10,11)(12,13)(14,15)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:41SSSOOOOOO1O1O1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;;s1;s1;s2;s2;s3;s3;s5;s6s15;s7s15;s4s8s16;s4s17;s8;s1;s2;s3;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000298237 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C9H18O11S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2846999999999 0 1 AuxInfo=1/0/N:20,23,21,22,19,17,15,16,18,13,14,9,10,11,12,8,4,7,5,6,3,1,2/E:(10,11)(12,13)(14,15)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:41SSSOOOOOO1O1O1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;;s1;s1;s2;s2;s3;s3;s5;s6s15;s7s15;s4s8s16;s4s17;s8;s1;s2;s3;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18986.inp" -scrdir="/scratch/" chk=000298237-Freq.chk nprocshared=4 mem=3GB #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 000298237 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 32 32 32 16 16 16 16 16 16 16 16 16 16 16 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000465 0.000118 0.105184 0.026788 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.379041e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2869.4243094259 290 660 290 104 104 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 41 41 41 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 0 380.2846999999999 AuxInfo=1/0/N:20,23,21,22,19,17,15,16,18,13,14,9,10,11,12,8,4,7,5,6,3,1,2/E:(10,11)(12,13)(14,15)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:41SSSOOOOOO1O1O1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;;s1;s1;s2;s2;s3;s3;s5;s6s15;s7s15;s4s8s16;s4s17;s8;s1;s2;s3;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.967178 0.000000 5.040667 7.556225 0.000000 5.774364 4.812359 4.789007 0.000000 1.901511 4.552879 3.565299 4.194575 0.000000 3.397789 1.877684 5.953939 3.787360 2.839431 0.000000 4.564982 5.897750 1.917217 2.977032 2.731292 4.401388 0.000000 5.365128 3.584450 6.415957 2.424299 4.461509 2.778500 4.673245 0.000000 1.615287 6.481075 4.838060 6.837866 2.746524 4.927663 4.988872 6.783155 0.000000 1.618588 4.996414 5.885962 5.772482 2.866671 3.419334 5.229672 4.822888 2.825243 0.000000 6.121281 1.620634 7.678596 4.413421 5.256192 2.879051 5.879758 3.711739 7.548044 6.279721 0.000000 4.902609 1.617240 8.135122 6.181027 4.901462 2.775717 6.695277 5.079948 6.283252 5.173324 2.820625 0.000000 6.572010 8.571194 1.609737 5.380810 4.986190 7.134696 2.806167 7.385143 6.349371 7.456320 8.428340 9.204575 0.000000 4.994745 8.113880 1.624565 5.227491 3.914407 6.337810 2.849324 6.525429 4.681143 5.509257 8.437822 8.744323 2.821853 0.000000 2.859818 4.143577 3.840401 2.928022 1.465750 2.333713 2.465958 3.102260 3.964081 3.073652 4.684587 4.955938 5.152497 4.034732 0.000000 3.768740 2.892817 4.829894 2.481198 2.453244 1.472004 3.097447 2.439044 5.070752 3.986526 3.168479 3.959658 5.872787 5.346845 1.545524 0.000000 4.018921 5.434541 2.824597 2.493260 2.431281 3.750194 1.467985 3.640583 4.711202 4.252443 5.646963 6.372875 3.992104 2.967339 1.548812 2.567704 0.000000 5.163689 3.406858 5.495985 1.454375 3.842241 2.541393 3.622481 1.460344 6.465882 5.071317 3.175319 4.843428 6.315781 5.930483 2.586455 1.557083 2.970380 0.000000 5.288323 5.618096 3.939447 1.476812 3.788295 4.183376 2.451666 2.975499 6.153259 5.207038 5.559387 6.851584 4.727927 4.009134 2.533412 2.923515 1.534996 2.452498 0.000000 6.824018 4.600375 7.426917 2.928923 5.877467 4.175118 5.676519 1.477560 8.218711 6.187358 4.389652 6.183036 8.219525 7.500842 4.471606 3.784790 4.701880 2.435908 3.629404 0.000000 1.901603 4.216569 6.272092 6.497485 2.927623 3.287186 5.569154 5.893339 2.873671 2.912944 5.484148 3.585817 7.641674 6.584632 3.884964 4.103031 5.261249 5.593008 6.412214 7.351214 0.000000 5.679040 1.900688 8.650221 5.398913 5.585947 2.795923 6.980375 3.389768 7.289117 5.144019 2.905693 2.895523 9.769418 8.913370 4.900018 3.899031 6.165468 3.963668 6.088008 4.102993 5.194608 0.000000 4.343323 7.392804 1.899869 5.862944 3.223940 5.890562 2.953540 7.132333 3.794237 5.602572 7.708684 7.590270 2.882378 2.887934 4.171571 5.090228 3.830091 6.179710 5.230762 8.354346 5.273492 8.686388 0.000000 2.779393 4.284991 4.603584 3.411821 2.125641 2.448855 3.411301 2.888739 4.014456 2.390644 5.058027 5.119359 5.998009 4.436696 1.110685 2.172306 2.180875 2.928478 2.862211 4.253212 3.989048 4.616067 4.969182 0.000000 4.125851 3.137368 4.600784 2.797757 2.594504 2.139536 2.882756 3.370350 5.246732 4.706307 3.092452 3.994455 5.462855 5.438120 2.177422 1.105588 2.910440 2.167017 3.400760 4.570420 4.212957 4.543320 4.696099 3.077360 0.000000 4.009666 6.284406 2.669096 3.440010 2.765001 4.492439 2.113925 4.357127 4.439137 4.128095 6.652967 7.134288 3.996949 2.204526 2.182146 3.511926 1.112418 3.945390 2.169023 5.376050 5.553247 6.869178 3.773204 2.433484 3.929993 0.000000 5.953686 3.228084 6.208854 2.027526 4.618284 2.983390 4.293240 2.120171 7.277908 5.959646 2.491932 4.720019 6.855672 6.827071 3.530403 2.209143 3.916806 1.105644 3.349985 2.654699 6.095529 3.928583 6.817338 3.956974 2.421700 4.952595 0.000000 6.157440 6.613101 3.819084 2.056194 4.579449 5.233278 2.633075 3.935644 6.844472 6.157689 6.402267 7.848950 4.288615 3.893872 3.487936 3.900595 2.175718 3.350257 1.099738 4.329985 7.343409 7.128633 5.395930 3.879263 4.192715 2.566134 4.081085 0.000000 5.384785 5.762946 4.723899 2.127093 4.196600 4.309917 3.407802 2.668271 6.333480 4.966766 5.874930 7.044827 5.639212 4.457671 2.834829 3.323896 2.175596 2.735955 1.108634 3.205231 6.610656 5.886324 5.973274 2.717652 4.062890 2.452150 3.719518 1.811464 0.000000 7.113271 5.050158 8.141562 3.896692 6.418513 4.645485 6.479022 2.068915 8.534365 6.242318 5.077707 6.566325 9.035243 8.036981 5.028686 4.507077 5.351910 3.350501 4.342380 1.100628 7.685323 4.143220 9.048922 4.577699 5.407830 5.874494 3.657768 5.059861 3.680327 0.000000 7.233710 5.466821 7.104016 2.602556 6.106687 4.849020 5.428918 2.136897 8.504490 6.665175 5.123466 7.046237 7.756274 7.143535 4.656537 4.155782 4.514038 2.705780 3.189313 1.104275 7.944630 5.159453 8.250351 4.531578 4.852480 5.135903 2.992600 3.653767 2.785987 1.807858 0.000000 7.419513 4.413275 8.035025 3.348235 6.422133 4.427398 6.193883 2.137174 8.862094 6.899033 3.896979 6.024697 8.725714 8.286868 5.095293 4.111378 5.404739 2.724043 4.367129 1.108654 7.703386 3.971996 8.881368 5.017563 4.724218 6.202433 2.469982 5.016134 4.141932 1.812800 1.802015 0.000000 2.438960 4.896489 7.167626 7.475218 3.881837 4.125755 6.580470 6.663752 3.145876 3.139128 6.292517 4.072151 8.582853 7.341114 4.806266 5.086354 6.188287 6.524035 7.332536 8.100192 1.099429 5.628241 6.096179 4.733587 5.278033 6.370267 7.039646 8.282234 7.429078 8.320306 8.749678 8.472117 0.000000 2.428415 4.663892 5.980249 6.705540 3.009898 3.819483 5.424735 6.457662 2.941823 3.779711 5.712154 3.952215 7.233094 6.503830 4.194689 4.376648 5.410728 5.922314 6.657453 7.913317 1.098071 5.926552 4.743579 4.550799 4.211659 5.746230 6.347519 7.498661 7.020400 8.365968 8.432655 8.211434 1.828914 0.000000 2.451953 3.136747 6.526548 5.947863 3.033964 2.424730 5.509306 5.136103 3.756893 3.075017 4.471278 2.560900 7.840297 6.908475 3.630682 3.478347 5.119267 4.879743 6.067372 6.553628 1.097697 4.151390 5.753037 3.722707 3.651664 5.581781 5.279002 7.058506 6.241133 6.895642 7.230876 6.812248 1.839244 1.826292 0.000000 5.205603 2.432345 8.752008 5.965463 5.475740 2.920910 7.226423 3.897765 6.798268 4.528088 3.779944 2.947270 9.996897 8.887952 4.948869 4.229976 6.328341 4.560055 6.432833 4.763257 4.705047 1.098103 8.662375 4.507029 4.945869 6.895942 4.729064 7.514819 6.151397 4.663164 5.796437 4.826411 4.960705 5.569178 3.743301 0.000000 6.696465 2.451868 9.624903 6.171776 6.598340 3.774997 7.907463 4.215112 8.295925 6.198606 3.103870 3.227140 10.678468 9.955253 5.933326 4.817864 7.161249 4.750684 6.997961 4.665624 6.036984 1.098976 9.641776 5.699790 5.343204 7.910896 4.503223 8.001751 6.815406 4.670017 5.744761 4.307640 6.414739 6.719641 4.968206 1.833138 0.000000 5.761754 2.419151 8.259260 4.650256 5.463801 2.789143 6.541445 2.455291 7.366704 5.102296 3.072439 3.740495 9.343186 8.439511 4.524011 3.571422 5.616199 3.288021 5.324850 3.040771 5.622741 1.098863 8.529379 4.175799 4.360947 6.309158 3.347231 6.337854 5.028075 3.046902 4.112347 3.009354 6.148578 6.353687 4.636036 1.821689 1.849135 0.000000 4.683214 7.051062 2.433150 5.765804 3.391600 5.750272 2.990820 7.130770 4.347876 6.036742 7.216458 7.200267 3.028226 3.758676 4.327341 4.926505 4.100979 6.024433 5.403163 8.336169 5.255388 8.516647 1.097873 5.268581 4.313161 4.324762 6.502304 5.585050 6.260226 9.116318 8.268329 8.734774 6.157696 4.586266 5.630626 8.585032 9.400727 8.421274 0.000000 3.298396 6.838045 2.438946 5.778602 2.462974 5.256180 3.101400 6.688143 2.708801 4.585862 7.366321 6.962901 3.763484 2.971391 3.606598 4.662794 3.587250 5.891294 5.099105 8.000360 4.355343 8.025997 1.097904 4.267005 4.434558 3.456395 6.611213 5.458954 5.693823 8.602459 8.006325 8.574679 5.121025 3.936924 4.914343 7.892583 9.013556 7.915524 1.828799 0.000000 5.106266 8.462404 2.435247 6.860223 4.223736 6.952703 3.902488 8.174596 4.255176 6.366358 8.796653 8.590499 3.085263 3.167772 5.196659 6.180192 4.767333 7.248419 6.138036 9.378793 6.066232 9.745906 1.099353 5.920803 5.793361 4.547640 7.897363 6.195721 6.851327 10.053625 9.229705 9.935878 6.787874 5.487538 6.657870 9.679334 10.709540 9.595186 1.832334 1.837919 0.000000 C9H18O11S3 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 0 380.2846999999999 AuxInfo=1/0/N:20,23,21,22,19,17,15,16,18,13,14,9,10,11,12,8,4,7,5,6,3,1,2/E:(10,11)(12,13)(14,15)/CRV:10.1,11.1,12.1,13.1,14.1,15.1/rA:41SSSOOOOOO1O1O1O1O1O1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;;s1;s1;s2;s2;s3;s3;s5;s6s15;s7s15;s4s8s16;s4s17;s8;s1;s2;s3;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2635890 0.1464188 0.1132391 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= 17391 NPrTT= 85612 LenC2= 14525 LenP2D= 42971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.10D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 276 276 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2371.87902081712 -2372.19513652643 -0.316115709315 -2366.96060089493 5.234535631508 -2372.34424191751 -5.383641022582 -2371.52633138190 0.817910535606 -2373.18476075029 -1.658429368391 -2373.16688579013 0.017874960162 -2373.01010142286 0.156784367268 -2373.26166788513 -0.251566462267 -2373.27618786509 -0.014519979961 -2373.27766543519 -0.001477570102 -2373.27795613215 -0.000290696952 -2373.27804564582 -0.000089513673 -2373.27806312774 -0.000017481917 -2373.27848780736 -0.000424679623 -2373.27847853169 0.000009275667 -2373.27848967603 -0.000011144342 -2373.27848959995 0.000000076087 -2373.27849029251 -0.000000692561 -2373.27849043791 -0.000000145405 -2373.27849045032 -0.000000012410 -2373.27849045064 -0.000000000317 -2373.27849045103 -0.000000000391 -2373.27849045108 -0.000000000045 -2373.27849045111 -0.000000000031 -2373.27849045 25 2.365038585539e+03 -1.134237007630e+04 3.734628690885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274888 IEndB= 274888 NGot= 402653184 MDV= 402479327 LenX= 402479327 LenY= 402394786 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 5.80D+02 7.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 5.18D+02 3.82D+00. 123 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.91D+00 1.64D-01. 123 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.20D-03 3.00D-03. 101 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.99D-07 5.17D-05. 15 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.85D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 4.76D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 611 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.552 -0.971 223.223 -6.957 -5.635 177.512 506.313 3.967 479.647 -9.254 36.719 464.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6765.700S 2018-04-19T09:05:11.000+02:00 -88.33687 -88.32842 -88.31621 -18.82735 -18.82023 -18.80879 -18.80684 -18.80675 -18.80461 -18.79982 -18.79951 -18.79452 -18.79322 -18.79058 -10.02111 -9.99266 -9.99256 -9.98331 -9.97793 -9.97062 -9.96774 -9.96146 -9.95951 -7.92770 -7.91944 -7.90741 -5.94761 -5.94624 -5.94459 -5.93944 -5.93764 -5.93652 -5.92746 -5.92547 -5.92454 -1.02348 -1.01580 -1.00456 -0.99691 -0.95576 -0.94512 -0.93331 -0.92310 -0.92040 -0.91758 -0.90680 -0.75712 -0.74550 -0.73588 -0.72187 -0.71381 -0.65421 -0.63237 -0.61827 -0.60546 -0.59062 -0.58393 -0.52466 -0.50950 -0.50274 -0.49192 -0.47800 -0.47308 -0.46638 -0.45758 -0.45631 -0.45134 -0.44854 -0.44596 -0.44155 -0.43847 -0.43391 -0.42419 -0.42115 -0.41668 -0.41085 -0.40884 -0.39980 -0.39379 -0.39013 -0.38017 -0.37357 -0.36732 -0.35429 -0.33590 -0.32560 -0.30443 -0.29139 -0.28881 -0.28611 -0.28362 -0.28229 -0.27926 -0.27742 -0.27592 -0.27008 -0.26855 -0.26754 -0.26599 -0.26380 -0.26007 -0.25446 -0.24731 -0.23832 -0.14337 -0.14004 -0.13222 -0.09111 -0.08292 -0.07022 -0.03681 -0.02678 -0.01882 -0.01246 -0.00302 0.00792 0.01867 0.02630 0.04787 0.06302 0.06662 0.08151 0.08829 0.09082 0.09625 0.10054 0.11130 0.11442 0.12218 0.12533 0.13118 0.13444 0.14099 0.14420 0.14534 0.15087 0.15538 0.16017 0.16658 0.17037 0.17450 0.18784 0.19545 0.20190 0.21207 0.21535 0.21867 0.22284 0.22623 0.22949 0.23208 0.23636 0.24501 0.24676 0.26066 0.28271 0.30107 0.30809 0.31701 0.33923 0.34254 0.34858 0.36159 0.37635 0.38883 0.40423 0.40596 0.42304 0.42754 0.44354 0.45266 0.45377 0.46764 0.48449 0.50114 0.50173 0.51678 0.53720 0.54571 0.55357 0.57090 0.57530 0.59103 0.59700 0.59903 0.61502 0.62256 0.63281 0.65199 0.66270 0.67484 0.68570 0.69199 0.70948 0.71547 0.72209 0.72628 0.73249 0.73573 0.73881 0.74660 0.76139 0.77097 0.79175 0.81092 0.81739 0.82135 0.83032 0.86148 0.86245 0.86753 0.87975 0.89707 0.90075 0.90337 0.93474 0.93998 0.94629 0.97095 0.98890 1.00029 1.01160 1.01621 1.03291 1.03631 1.04844 1.05847 1.06681 1.07633 1.09496 1.09648 1.10531 1.11662 1.14511 1.14959 1.15296 1.15741 1.18468 1.20241 1.21443 1.25714 1.26858 1.31909 1.35644 1.37085 1.38946 1.41013 1.45009 1.45962 1.47737 1.63956 1.67040 1.74812 1.76673 1.82296 5.01441 5.01603 5.02705 5.03464 5.05018 5.05763 5.06553 5.07944 5.09426 7.21382 7.22360 7.25246 22.39220 22.48126 22.49027 22.50041 22.50553 22.53870 22.55358 22.60914 22.63121 41.36584 41.36899 41.37728 41.38143 41.39022 41.39784 41.46346 41.48407 41.51277 41.52256 41.54658 191.42852 191.44067 191.47156 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 S S S O O O O O O O O O O O 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 1.062888 1.071913 1.059063 -0.215103 -0.429587 -0.454862 -0.393678 -0.297930 -0.513213 -0.508655 -0.514497 -0.516405 -0.494939 -0.522825 -0.093849 -0.061904 -0.116378 -0.060573 -0.348971 -0.510038 -0.727727 -0.729706 -0.728599 0.317153 0.290125 0.298980 0.282821 0.257478 0.214699 0.233258 0.248659 0.218748 0.286886 0.283013 0.328013 0.291831 0.281558 0.320980 0.282750 0.322764 0.285859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S O O O O O O O O O O O C C C C C C C C C 1.062888 1.071913 1.059063 -0.215103 -0.429587 -0.454862 -0.393678 -0.297930 -0.513213 -0.508655 -0.514497 -0.516405 -0.494939 -0.522825 0.223304 0.228221 0.182602 0.222248 0.123206 0.190627 0.170184 0.164663 0.162774 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