Gaussian 09 GINC-KIMIK2106 CBGUSER 000008207 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32129.inp" -scrdir="/scratch/" chk=000008207.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008207 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 13 42 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 37 38 39 40 41 1.4211 0.9723 1.5313 1.5311 1.0971 1.0971 1.5304 1.0971 1.0971 1.531 1.0965 1.0963 1.5306 1.0967 1.0966 1.5317 1.0969 1.097 1.5295 1.0968 1.0968 1.5323 1.0974 1.0973 1.527 1.0968 1.0968 1.5304 1.0974 1.0974 1.5221 1.0972 1.0972 1.5206 1.0963 1.0965 1.0947 1.0946 1.0945 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 1 1 1 11 11 37 12 12 12 39 39 40 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 42 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 39 40 41 40 41 41 107.0428 113.4265 109.0112 108.9438 109.2888 109.1957 106.759 113.4394 109.044 108.9152 109.3005 109.1754 106.7491 111.1095 109.5294 109.6643 109.591 109.6421 107.2218 111.2041 109.4165 109.5627 109.7602 109.6195 107.1901 113.413 109.3704 109.3094 108.9768 108.7874 106.7682 111.3375 109.6417 109.4759 109.4754 109.6537 107.163 115.7521 108.569 108.8036 108.522 108.474 106.3196 111.331 109.4574 109.6666 109.5152 109.6336 107.1426 115.6321 108.6653 108.3464 108.6329 108.858 106.3138 111.6641 110.2452 110.2737 109.2174 109.4325 105.8346 113.4924 109.259 109.2042 109.0847 108.7489 106.837 108.858 108.5792 108.5051 110.8983 110.9288 109.0081 110.9085 110.3471 110.8685 108.1636 108.2852 108.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 42 42 42 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 37 38 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 179.9863 59.1573 -59.192 -178.9801 58.9627 -57.1766 59.0103 -63.0469 -179.1863 -57.1386 -179.1958 64.6648 179.5188 58.3008 -59.1089 -58.6262 -179.8443 62.746 57.8179 -63.4001 179.1902 178.7316 -59.8522 57.3941 -59.3539 62.0623 179.3085 57.0735 178.4896 -64.2641 -178.7604 59.3786 -57.187 -57.5785 -179.4395 63.9949 59.8543 -62.0066 -178.5723 178.6379 57.3411 -59.9528 57.4228 -63.874 178.832 -60.0577 178.6455 61.3515 179.1138 -58.602 56.7086 -58.806 63.4782 178.7888 57.2488 179.533 -65.1564 178.6505 57.4319 -59.841 -59.9556 178.8258 61.5529 57.345 -63.8736 178.8535 177.6644 55.2436 -59.8685 55.3553 -67.0655 177.8223 -59.7558 177.8234 62.7112 -178.2421 -56.6414 59.8635 -57.0573 64.5435 -178.9516 60.2301 -178.1691 -61.6642 176.5843 -61.4431 55.0827 -60.9777 60.9949 177.5207 54.3892 176.3619 -67.1123 179.3522 -61.2538 60.0308 57.1591 176.5531 -62.1623 -58.27 61.124 -177.5914 -60.2522 179.9073 60.0849 177.6782 57.8377 -61.9846 61.5036 -58.337 -178.1593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 7543 LenP2D= 23722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.09D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00343 0.00348 0.00353 0.00356 0.00360 0.00367 0.00375 0.00405 0.00425 0.00460 0.00475 0.01409 0.03437 0.03442 0.03443 0.03445 0.03448 0.03454 0.03462 0.03519 0.03540 0.03596 0.03725 0.04488 0.04797 0.04800 0.04803 0.04804 0.04807 0.04810 0.04814 0.04843 0.04868 0.04890 0.05469 0.05522 0.05605 0.05630 0.08396 0.08410 0.08453 0.08456 0.08457 0.08459 0.08460 0.08461 0.08462 0.08486 0.08580 0.11230 0.12223 0.12240 0.12262 0.12277 0.12294 0.12294 0.12296 0.12297 0.12298 0.12304 0.12317 0.13568 0.15886 0.15959 0.16020 0.16125 0.20902 0.21698 0.21904 0.21906 0.21909 0.21910 0.21910 0.21911 0.21921 0.21983 0.22322 0.23948 0.28954 0.29200 0.29275 0.29323 0.29334 0.29336 0.29388 0.29457 0.29663 0.30020 0.30435 0.30647 0.33130 0.33478 0.33971 0.33976 0.33980 0.33983 0.33994 0.34001 0.34003 0.34004 0.34015 0.34019 0.34027 0.34036 0.34038 0.34041 0.34052 0.34066 0.34070 0.34076 0.34085 0.34103 0.34278 0.34280 0.34290 0.34309 0.34659 0.37708 0.52664 RFO step: Lambda=-2.21365675D-08. 1 2 0.00114692 0.00000050 0.00000014 0.00000007 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 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.78646 1.87160 2.92026 2.92025 2.09821 2.09822 2.92029 2.09806 2.09806 2.92034 2.09818 2.09818 2.91987 2.09826 2.09827 2.92059 2.09820 2.09821 2.92055 2.09757 2.09757 2.92056 2.09822 2.09821 2.92057 2.09854 2.09854 2.92156 2.09824 2.09825 2.89237 2.09262 2.09263 2.91804 2.09628 2.09627 2.10255 2.10255 2.09106 2.08944 2.09107 1.90996 1.97878 1.90693 1.90683 1.90683 1.90676 1.85354 1.97833 1.90701 1.90686 1.90702 1.90695 1.85353 1.97858 1.90696 1.90699 1.90678 1.90694 1.85341 1.97776 1.90669 1.90662 1.90746 1.90741 1.85381 1.97896 1.90690 1.90686 1.90678 1.90673 1.85341 1.97744 1.90782 1.90770 1.90646 1.90641 1.85394 1.97868 1.90696 1.90694 1.90678 1.90673 1.85359 1.96937 1.90415 1.90421 1.91358 1.91351 1.85550 1.97855 1.90802 1.90803 1.90576 1.90579 1.85351 1.96699 1.91982 1.91980 1.89463 1.89455 1.86498 1.97197 1.90468 1.90468 1.91239 1.91232 1.85406 1.86979 1.93289 1.93283 1.91959 1.91962 1.88939 1.93640 1.94766 1.93629 1.88158 1.87754 1.88159 3.14123 1.04777 -1.04850 -3.14125 1.01073 -1.01024 1.01072 -1.12049 -3.14145 -1.01019 -3.14141 1.12082 3.14157 1.01053 -1.01034 -1.01034 -3.14138 1.12094 1.01048 -1.12056 -3.14143 3.14124 -1.01079 1.01020 -1.01074 1.12041 3.14140 1.01028 3.14143 -1.12076 -3.14138 1.01055 -1.01021 -1.01024 -3.14149 1.12093 1.01051 -1.12075 -3.14151 -3.14100 1.01171 -1.01067 1.01146 -1.11902 -3.14140 -1.01040 -3.14088 1.11993 3.14131 -1.01077 1.01028 -1.01055 1.12056 -3.14158 1.01007 3.14119 -1.12095 -3.14127 1.01044 -1.00983 -1.01003 -3.14151 1.12141 1.01087 -1.12061 -3.14087 3.14156 1.01108 -1.01109 1.01035 -1.12014 3.14088 -1.01048 -3.14097 1.12005 -3.14127 -1.02446 1.02521 -1.01510 1.10171 -3.13180 1.01571 3.13252 -1.10099 -3.14158 -1.00949 1.00961 -1.00983 1.12226 3.14136 1.00983 -3.14127 -1.12217 -3.14071 -1.03877 1.04059 1.01140 3.11334 -1.09049 -1.00971 1.09223 -3.11160 -1.04448 3.14008 1.04150 3.11095 1.01231 -1.08626 1.08324 -1.01540 -3.11397 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 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0.00003 -0.00001 0.00012 0.00011 0.00013 -0.00017 -0.00007 -0.00011 -0.00006 0.00004 -0.00001 -0.00011 -0.00001 -0.00006 0.00041 0.00035 0.00027 0.00029 0.00022 0.00014 0.00032 0.00026 0.00018 0.00062 0.00049 0.00060 0.00050 0.00037 0.00048 0.00054 0.00041 0.00052 -0.00022 -0.00016 -0.00016 -0.00018 -0.00012 -0.00012 -0.00011 -0.00005 -0.00005 -0.00016 -0.00007 -0.00015 -0.00006 0.00003 -0.00005 -0.00014 -0.00005 -0.00013 0.00052 0.00050 0.00044 0.00043 0.00041 0.00034 0.00046 0.00044 0.00037 0.00022 0.00021 0.00018 0.00010 0.00009 0.00006 0.00020 0.00018 0.00015 -0.00016 -0.00015 -0.00011 -0.00012 -0.00012 -0.00008 -0.00009 -0.00008 -0.00004 0.00006 0.00005 0.00004 0.00006 0.00005 0.00004 0.00012 0.00012 0.00010 0.00006 0.00001 0.00006 0.00005 0.00000 0.00005 -0.00002 -0.00007 -0.00002 -0.00019 -0.00027 -0.00014 -0.00023 -0.00030 -0.00018 -0.00016 -0.00024 -0.00011 0.00062 0.00063 0.00063 0.00063 0.00064 0.00064 0.00067 0.00068 0.00068 0.00027 -0.00004 0.00006 0.00006 0.00000 0.00000 0.00004 0.00000 0.00000 0.00004 -0.00003 -0.00004 0.00007 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00009 -0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00005 -0.00001 -0.00002 -0.00005 0.00003 0.00003 -0.00008 0.00004 0.00004 0.00002 0.00000 0.00001 -0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00008 0.00004 -0.00011 0.00007 -0.00006 0.00001 0.00005 0.00001 -0.00009 0.00005 -0.00005 0.00004 0.00005 -0.00014 0.00004 -0.00002 0.00009 -0.00007 0.00010 -0.00010 -0.00003 0.00005 -0.00006 0.00005 0.00011 -0.00002 -0.00006 0.00005 -0.00004 0.00004 0.00003 -0.00003 -0.00008 0.00003 -0.00005 0.00001 0.00013 0.00006 -0.00005 0.00003 -0.00001 0.00004 -0.00007 -0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00009 0.00007 -0.00001 0.00003 -0.00002 0.00000 -0.00008 0.00000 0.00000 -0.00001 0.00006 0.00007 -0.00014 0.00001 0.00003 0.00006 -0.00004 -0.00005 0.00000 -0.00005 -0.00011 -0.00009 0.00004 0.00003 0.00018 0.00000 -0.00004 0.00009 -0.00002 0.00002 -0.00003 0.00016 0.00021 0.00011 -0.00037 -0.00025 -0.00028 -0.00024 -0.00011 -0.00015 -0.00028 -0.00015 -0.00019 0.00003 -0.00003 -0.00017 -0.00013 -0.00019 -0.00033 -0.00010 -0.00016 -0.00029 0.00057 0.00040 0.00055 0.00043 0.00026 0.00040 0.00047 0.00030 0.00045 -0.00049 -0.00038 -0.00041 -0.00045 -0.00035 -0.00037 -0.00032 -0.00021 -0.00024 -0.00021 -0.00007 -0.00019 -0.00006 0.00008 -0.00004 -0.00019 -0.00004 -0.00017 0.00041 0.00041 0.00031 0.00030 0.00029 0.00019 0.00033 0.00033 0.00022 0.00013 0.00015 0.00005 -0.00003 -0.00001 -0.00011 0.00010 0.00012 0.00002 -0.00011 -0.00011 -0.00003 -0.00008 -0.00008 0.00000 0.00000 -0.00001 0.00007 0.00002 0.00011 -0.00007 0.00001 0.00009 -0.00008 0.00011 0.00019 0.00002 -0.00002 -0.00006 -0.00001 -0.00001 -0.00004 0.00001 -0.00011 -0.00014 -0.00009 -0.00030 -0.00045 -0.00018 -0.00035 -0.00050 -0.00023 -0.00025 -0.00040 -0.00013 0.00083 0.00090 0.00091 0.00083 0.00089 0.00090 0.00088 0.00094 0.00095 2.78673 1.87156 2.92032 2.92031 2.09821 2.09822 2.92033 2.09806 2.09806 2.92039 2.09815 2.09814 2.91995 2.09824 2.09824 2.92060 2.09820 2.09821 2.92065 2.09754 2.09754 2.92052 2.09825 2.09825 2.92062 2.09852 2.09852 2.92151 2.09828 2.09828 2.89229 2.09266 2.09267 2.91806 2.09628 2.09628 2.10251 2.10251 2.09106 2.08948 2.09106 1.90988 1.97882 1.90683 1.90689 1.90676 1.90677 1.85359 1.97834 1.90692 1.90691 1.90697 1.90698 1.85358 1.97844 1.90700 1.90697 1.90688 1.90687 1.85351 1.97766 1.90666 1.90666 1.90740 1.90745 1.85392 1.97895 1.90684 1.90690 1.90674 1.90677 1.85344 1.97740 1.90774 1.90773 1.90641 1.90643 1.85406 1.97874 1.90691 1.90697 1.90678 1.90676 1.85351 1.96933 1.90417 1.90418 1.91358 1.91349 1.85559 1.97862 1.90801 1.90806 1.90574 1.90579 1.85343 1.96700 1.91982 1.91980 1.89469 1.89462 1.86483 1.97197 1.90471 1.90474 1.91235 1.91227 1.85406 1.86974 1.93277 1.93275 1.91963 1.91965 1.88957 1.93640 1.94762 1.93638 1.88155 1.87755 1.88156 3.14138 1.04798 -1.04839 3.14156 1.01048 -1.01052 1.01048 -1.12060 3.14158 -1.01047 -3.14156 1.12063 -3.14158 1.01050 -1.01051 -1.01047 -3.14157 1.12061 1.01039 -1.12071 3.14146 -3.14137 -1.01039 1.01075 -1.01032 1.12067 -3.14138 1.01075 -3.14145 -1.12031 3.14132 1.01017 -1.01062 -1.01069 3.14134 1.12055 1.01019 -1.12096 3.14143 -3.14121 1.01164 -1.01086 1.01140 -1.11894 -3.14144 -1.01059 -3.14092 1.11976 -3.14147 -1.01036 1.01059 -1.01026 1.12085 -3.14139 1.01040 3.14151 -1.12073 -3.14114 1.01058 -1.00978 -1.01006 -3.14152 1.12130 1.01097 -1.12049 -3.14086 3.14146 1.01096 -1.01112 1.01028 -1.12022 3.14088 -1.01048 -3.14098 1.12012 -3.14125 -1.02436 1.02514 -1.01509 1.10180 -3.13188 1.01582 3.13272 -1.10097 3.14158 -1.00955 1.00960 -1.00984 1.12222 3.14137 1.00972 -3.14141 -1.12227 -3.14101 -1.03922 1.04040 1.01105 3.11284 -1.09073 -1.00996 1.09183 -3.11173 -1.04364 3.14097 1.04241 3.11178 1.01321 -1.08536 1.08412 -1.01445 -3.11302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.004309 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.539560e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 13 42 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 37 38 39 40 41 1.4745 0.9904 1.5453 1.5453 1.1103 1.1103 1.5453 1.1102 1.1102 1.5454 1.1103 1.1103 1.5451 1.1104 1.1104 1.5455 1.1103 1.1103 1.5455 1.11 1.11 1.5455 1.1103 1.1103 1.5455 1.1105 1.1105 1.546 1.1103 1.1103 1.5306 1.1074 1.1074 1.5442 1.1093 1.1093 1.1126 1.1126 1.1065 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 1 1 1 11 11 37 12 12 12 39 39 40 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 42 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 39 40 41 40 41 41 109.4329 113.3757 109.2592 109.2531 109.2531 109.2492 106.2 113.3501 109.2634 109.2548 109.2641 109.2599 106.1995 113.3642 109.2607 109.2626 109.2505 109.2598 106.1927 113.3175 109.2453 109.2411 109.2892 109.2864 106.2155 113.3862 109.2572 109.2548 109.2505 109.2476 106.1928 113.2988 109.3101 109.3031 109.2324 109.2294 106.2228 113.37 109.2607 109.2595 109.2506 109.2474 106.2026 112.8366 109.1 109.1034 109.6402 109.6362 106.312 113.3626 109.3218 109.3223 109.1921 109.1938 106.1983 112.7005 109.9974 109.9967 108.5542 108.5495 106.8553 112.9853 109.1301 109.1304 109.5719 109.5676 106.2296 107.131 110.7463 110.7432 109.9845 109.986 108.2539 110.9476 111.5927 110.9415 107.8064 107.5749 107.8071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 42 42 42 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 37 38 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 179.979 60.0328 -60.0748 180.0198 57.9103 -57.8824 57.9101 -64.1994 180.008 -57.8799 -179.9894 64.218 -180.0011 57.8993 -57.8881 -57.888 -179.9876 64.225 57.8964 -64.2032 180.0094 -180.0204 -57.9141 57.88 -57.9113 64.195 -180.0109 57.8846 -180.0091 -64.215 180.0124 57.9003 -57.881 -57.8823 180.0056 64.2243 57.8978 -64.2143 180.0045 -179.9658 57.9666 -57.907 57.9524 -64.1152 -179.9888 -57.8915 -179.9591 64.1673 -180.0163 -57.9126 57.8849 -57.9005 64.2033 -179.9992 57.873 179.9767 -64.2258 -179.9813 57.8937 -57.859 -57.8704 -179.9954 64.252 57.9188 -64.2062 -179.9589 179.9983 57.9303 -57.9312 57.889 -64.179 179.9594 -57.8963 -179.9642 64.1742 -179.9818 -58.6974 58.7404 -58.161 63.1233 -179.4388 58.196 179.4803 -63.0818 180.0008 -57.8395 57.8463 -57.8591 64.3007 179.9865 57.8587 -179.9815 -64.2957 -179.9495 -59.5172 59.6211 57.9487 178.381 -62.4807 -57.8519 62.5804 -178.2813 -59.844 179.9131 59.6735 178.2442 58.0013 -62.2383 62.065 -58.1779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 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9.204969 1.110499 10.386508 2.185240 11.751203 2.797840 12.950944 5.161454 5.457734 4.442828 4.784208 7.039341 6.812190 2.579008 3.131045 7.744086 7.944391 2.533301 3.093936 9.296394 9.463713 1.777400 0.000000 14.152680 5.285155 6.693356 4.255481 7.828810 2.812901 9.209696 2.181052 10.390947 1.110342 11.749137 2.179832 12.940686 2.802615 5.167088 5.463508 6.817926 7.044890 4.789390 4.448460 7.749534 7.949677 2.584456 3.135426 9.301699 9.468565 2.536442 3.096264 10.479552 10.328541 0.000000 14.151937 5.284933 6.693070 4.255328 7.828388 2.812918 9.209159 2.181062 10.390193 1.110346 11.748402 2.179857 12.939736 2.802640 5.463513 5.166622 7.045128 6.817150 4.447832 4.789620 7.950010 7.748344 3.135819 2.584190 9.469188 9.300083 3.096305 2.536371 10.327021 10.479401 1.775831 0.000000 2.624385 6.697476 5.289189 7.832914 4.260508 9.214374 2.818167 10.396301 2.187550 11.760225 1.107367 12.967697 2.155822 14.313822 7.049697 6.821506 5.467465 5.170348 7.753282 7.954651 4.795170 4.453722 9.473428 9.304740 3.139021 2.588210 10.488846 10.336461 2.543810 3.103450 11.965679 11.832324 0.000000 2.623507 6.697865 5.289669 7.833670 4.260530 9.215029 2.818496 10.397253 2.187545 11.761137 1.107373 12.968816 2.155765 14.314890 6.822208 7.049427 5.171271 5.467914 7.955273 7.754527 4.453363 4.795041 9.305732 9.473430 2.588207 3.140126 10.338254 10.489201 3.103481 2.543467 11.833764 11.965852 1.778668 0.000000 15.356459 6.689707 7.825996 5.281823 9.206947 4.251667 10.388338 2.809087 11.751810 2.178258 12.951207 1.109304 14.287311 2.182345 6.813818 7.040998 7.747521 7.947654 5.460467 5.164265 9.297430 9.464624 4.444466 4.785740 10.330585 10.480636 2.580538 3.132181 11.951781 11.820079 2.533478 3.093513 13.039173 12.918791 0.000000 15.355846 6.689590 7.825817 5.281762 9.206650 4.251723 10.387931 2.809143 11.751208 2.178258 12.950610 1.109300 14.286517 2.182287 7.041141 6.813422 7.948118 7.746721 5.163786 5.460742 9.465113 9.296342 4.785940 4.444443 10.481608 10.328860 3.132213 2.580607 11.818427 11.952092 3.093493 2.533473 12.917068 13.039876 1.774528 0.000000 2.138799 7.827582 6.687818 9.206516 5.283269 10.390960 4.248034 11.753365 2.810693 12.962353 2.178211 14.313442 1.112620 15.530915 7.749934 7.952646 6.807840 7.038149 9.464180 9.294461 5.167518 5.467723 10.332553 10.485225 4.433224 4.780377 11.822845 11.956296 3.146790 2.588607 12.917003 13.039267 3.084157 2.511205 14.367678 14.477679 0.000000 2.138762 7.828192 6.688195 9.206690 5.284179 10.391328 4.248419 11.753373 2.811548 12.962475 2.178233 14.313297 1.112623 15.530882 7.954694 7.749587 7.039154 6.806973 9.293415 9.465073 5.469869 5.167908 10.486932 10.332000 4.780691 4.432877 11.957332 11.821458 2.589329 3.148502 13.040640 12.916177 2.510622 3.084116 14.478315 14.366459 1.803154 0.000000 16.749126 7.862170 9.242639 6.724710 10.424982 5.318001 11.787610 4.284142 12.994684 2.843445 14.340104 2.197868 15.548029 1.106541 7.984561 7.782988 9.500879 9.331771 6.846593 7.075017 10.517563 10.364709 5.497491 5.200559 11.992283 11.857974 4.814830 4.473114 12.943383 13.066350 3.165263 2.616378 14.410662 14.521510 3.108388 2.547642 15.635805 15.532510 0.000000 17.519186 8.673662 9.945578 7.363665 11.251089 6.100371 12.526856 4.782378 13.829582 3.540633 15.101732 2.205361 16.387450 1.105687 8.791488 8.791487 10.022922 10.022536 7.467217 7.467300 11.342116 11.341485 6.266878 6.267106 12.589550 12.588390 4.939832 4.940400 13.900200 13.900994 3.819136 3.819888 15.166172 15.167176 2.530887 2.531929 16.473927 16.473904 1.787530 0.000000 16.748296 7.860753 9.241491 6.723559 10.423721 5.316454 11.786617 4.283145 12.993705 2.842023 14.339261 2.197794 15.547238 1.106546 7.781848 7.982519 9.331534 9.499161 7.073497 6.846387 10.364295 10.515191 5.199217 5.495154 11.858466 11.990024 4.472820 4.813955 13.064384 12.943302 2.614766 3.163122 14.519624 14.410920 2.548754 3.108326 15.531747 15.635057 1.785588 1.787542 0.000000 0.990409 9.721623 8.430450 11.010929 7.142732 12.302278 5.853074 13.592625 4.568693 14.884000 3.290663 16.174972 2.031477 17.459888 9.814925 9.814262 8.535525 8.535191 11.091439 11.091943 7.269206 7.269153 12.376089 12.375377 6.002125 6.002708 13.658839 13.657946 4.766658 4.766233 14.946488 14.945672 3.538798 3.537934 16.227791 16.227109 2.411645 2.411855 17.551907 18.364226 17.551071 0.000000 6.0628617 0.0903090 0.0896379 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= 177 177 177 177 177 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 7491 LenP2D= 23504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.15D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 175 175 177 177 177 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -586.118934946844 -586.263693256421 -0.144758309577 -586.566487783872 -0.302794527450 -586.569846676317 -0.003358892445 -586.574004218024 -0.004157541707 -586.574012596572 -0.000008378548 -586.574015992832 -0.000003396260 -586.574364160613 -0.000348167781 -586.574364252165 -0.000000091552 -586.574364253554 -0.000000001389 -586.574364263856 -0.000000010302 -586.574364263955 -0.000000000099 -586.574364263965 -0.000000000010 -586.574364264 13 5.841476018426e+02 -3.033903385049e+03 1.027659145156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329685. IVT= 136626 IEndB= 136626 NGot= 2818572288 MDV= 2632065192 LenX= 2632065192 LenY= 2632026335 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25382679e-02 -7.18877075e-01 -3.02028959e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016241072 0.027981850 0.001467480 -0.002810027 0.004809941 -0.000199035 0.003629657 -0.004728023 0.000358509 0.000566616 -0.007312492 0.000063617 0.002955635 0.009520111 -0.000456834 0.006811862 0.001922232 0.000716743 0.000250996 -0.010924734 -0.000894684 0.003294549 0.005652562 -0.001043219 -0.001593542 0.008280356 0.000844424 -0.003761905 -0.005516758 0.000002980 -0.005331667 -0.004462634 0.000100327 -0.006025938 0.004094856 0.000558224 0.013787104 -0.003000532 -0.001008507 0.002461566 -0.001028018 -0.000386108 0.000599710 -0.005550562 -0.006032782 0.000548335 -0.005523205 0.006035176 -0.000590746 0.005492482 -0.006037540 -0.000457321 0.005613601 0.006050262 -0.000027350 0.005601563 0.006026007 0.000023724 0.005722319 -0.006026948 -0.000424667 -0.005411412 -0.006001781 -0.000019268 -0.005484273 0.005990319 -0.000550561 -0.005688068 -0.006205527 -0.001006745 -0.005945441 0.006033064 0.000077731 0.005340172 -0.005587288 -0.000182187 0.004907656 0.005909490 -0.000098450 0.006341060 -0.006314237 -0.000570790 0.006072031 0.006274267 0.000716494 -0.005730773 0.005807376 0.000659526 -0.005135175 -0.006190868 0.000452789 -0.006449104 -0.006141771 0.000763251 -0.006013514 0.006552981 -0.000709391 0.002390142 0.006579530 -0.001292832 0.002802928 -0.006319933 -0.000571608 0.005686446 -0.006249513 -0.001129561 0.006634415 0.005306906 0.006381946 -0.009564579 -0.009291692 0.007308552 -0.010089741 0.008152538 0.000937998 -0.004666088 0.005913116 0.007196055 0.002552106 0.000018584 0.001542488 -0.005657409 -0.004978193 -0.017570958 -0.003536295 0.000604540 0.027981850 0.005868522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.583630286112 -586.583635599723 -0.000005313611 -586.583635549353 0.000000050370 -586.583635619127 -0.000000069774 -586.583635619384 -0.000000000257 -586.583635619460 -0.000000000077 -586.583635619470 -0.000000000010 -586.583635619 7 5.832637532548e+02 -3.012756666408e+03 1.017651034973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329685. IVT= 136626 IEndB= 136626 NGot= 2818572288 MDV= 2632065192 LenX= 2632065192 LenY= 2632026335 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751135 -9.936922 -9.887864 -9.884096 -9.884068 -9.883570 -9.883090 -9.882217 -9.881922 -9.881588 -9.881501 -9.881369 -9.881286 -9.876130 -0.915316 -0.729274 -0.720486 -0.705175 -0.683988 -0.657585 -0.626809 -0.592848 -0.557947 -0.527350 -0.512905 -0.509530 -0.504286 -0.502607 -0.444331 -0.428762 -0.421553 -0.409402 -0.392592 -0.376630 -0.374548 -0.371961 -0.358631 -0.354333 -0.348779 -0.336862 -0.324966 -0.318373 -0.314806 -0.303215 -0.296678 -0.286359 -0.284789 -0.279527 -0.275959 -0.275710 -0.271936 -0.270584 -0.267985 -0.267268 -0.266905 -0.246228 -0.210307 0.042163 0.086281 0.088163 0.089527 0.091545 0.095128 0.107701 0.112004 0.123784 0.126866 0.130055 0.138778 0.150027 0.150446 0.153427 0.153702 0.159309 0.161464 0.168002 0.174913 0.181813 0.184198 0.187176 0.187188 0.194117 0.195176 0.195917 0.198677 0.202899 0.204535 0.216948 0.218239 0.222587 0.223433 0.237132 0.241475 0.241516 0.249705 0.251019 0.256963 0.274360 0.276291 0.282198 0.296920 0.302445 0.308267 0.308694 0.310752 0.312242 0.316580 0.323580 0.332785 0.339336 0.346482 0.364934 0.365236 0.373167 0.383474 0.390475 0.391697 0.415101 0.421519 0.431967 0.440855 0.462553 0.467580 0.479655 0.487490 0.500977 0.506378 0.512488 0.514225 0.522080 0.541987 0.555228 0.558784 0.576553 0.622155 0.638566 0.665824 0.772776 0.776057 0.809227 0.837841 0.854016 0.876187 0.899096 0.920292 0.947866 0.949314 0.967740 0.969782 0.973754 0.991114 0.994453 1.001027 1.003615 1.018819 1.028844 1.036231 1.048265 1.083601 1.086486 1.108487 1.111775 1.114937 1.117243 1.146801 1.151140 1.167204 1.176350 1.180217 1.183246 1.184569 1.189597 1.199668 1.205306 1.236749 1.289052 1.339155 1.355865 1.426230 1.499523 1.571285 1.661017 22.476062 22.517122 22.553564 22.578174 22.600491 22.622436 22.642334 22.658648 22.671675 22.682940 22.692962 22.697144 22.697791 41.489594 29.119243 15.960310 15.958408 15.958933 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13238 0.85948 0.94613 0.91814 0.95682 1.11326 1.35961 0.20262 0.42645 0.53780 1.17431 0.81421 0.72346 0.61876 0.85944 0.87746 0.91388 0.04960 0.14370 0.21045 1.17431 0.81421 0.72354 0.61890 0.85906 0.87759 0.91443 0.04953 0.14271 0.21124 1.17431 0.81421 0.72353 0.61874 0.85932 0.87751 0.91406 0.04957 0.14328 0.21040 1.17431 0.81421 0.72339 0.61910 0.85951 0.87750 0.91391 0.04904 0.14412 0.20762 1.17431 0.81421 0.72358 0.61838 0.85933 0.87740 0.91391 0.04905 0.14387 0.20777 1.17431 0.81422 0.72405 0.61755 0.85730 0.87760 0.91632 0.04461 0.13911 0.21080 1.17431 0.81422 0.72387 0.61775 0.85954 0.87742 0.91391 0.04660 0.14351 0.20187 1.17430 0.81424 0.72271 0.62103 0.85789 0.87902 0.91504 0.06108 0.14641 0.18578 1.17432 0.81423 0.72488 0.61170 0.85866 0.87669 0.91356 0.04007 0.13952 0.19967 1.17428 0.81423 0.72625 0.60222 0.85307 0.88106 0.93106 0.03502 0.12736 0.22094 1.17431 0.81428 0.72449 0.60700 0.85280 0.87939 0.91628 0.04738 0.14238 0.19850 1.17444 0.81422 0.74354 0.61414 0.77663 0.84581 0.94727 0.06550 0.12885 0.23210 1.17427 0.81436 0.72500 0.68403 0.88336 0.89934 0.91559 0.16807 0.19914 0.23353 0.51393 0.29291 0.51393 0.29294 0.51387 0.29219 0.51387 0.29224 0.51388 0.29301 0.51388 0.29298 0.51385 0.29385 0.51385 0.29391 0.51382 0.29449 0.51382 0.29452 0.51366 0.29154 0.51366 0.29157 0.51368 0.29690 0.51368 0.29692 0.51361 0.29744 0.51361 0.29743 0.51358 0.29894 0.51357 0.29894 0.51193 0.27447 0.51192 0.27447 0.51420 0.29102 0.51420 0.29100 0.51591 0.29718 0.51591 0.29716 0.51097 0.27948 0.51144 0.27369 0.51097 0.27950 0.49107 0.16890 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452685 -0.385265 -0.385518 -0.384935 -0.382715 -0.381806 -0.375867 -0.373001 -0.377500 -0.353308 -0.365484 -0.356818 -0.342512 -0.696695 0.193164 0.193127 0.193947 0.193896 0.193111 0.193143 0.192297 0.192244 0.191686 0.191657 0.194793 0.194764 0.189416 0.189398 0.188945 0.188955 0.187483 0.187487 0.213594 0.213608 0.194782 0.194799 0.186908 0.186935 0.209551 0.214864 0.209529 0.340026 0.00000 2.65045658e-02 -7.12544002e-01 3.97871001e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0674 -1.8111 0.0101 1.8124 -91.5973 -93.5957 -90.2238 16.1585 -0.0895 0.0503 0.2083 -1.7901 1.5818 16.1585 -0.0895 0.0503 -125.4883 3.0214 0.3202 -5.2365 -126.3552 0.5729 -7.8598 0.2426 0.1019 -0.2996 -14118.7410 -325.8214 -179.4420 1144.9045 -19.9941 -4.6697 0.4742 -15.9644 0.1585 -2654.0511 -2542.5992 -72.6220 3.0301 -5.5482 -2.2041 0 -586.5836356 3.009E-9 1.414E-5 0.1548433,-1.3308926,1.1760493,12.013465,-0.0665361,0.0374122 C01 [X(C13H28O1)] 0.0265046 -0.712544 0.0039787 @ -0.000045614 0.000029982 -0.000002423 0.000000778 -0.000022866 0.000002023 -0.000006838 0.000019497 0.000002534 0.000002404 0.000043975 0.000002668 0.000008899 -0.000044651 0.000000119 0.000006806 -0.000016627 -0.000000258 0.000000284 0.000054679 0.000003351 0.000012591 -0.000027573 0.000001203 -0.000011293 -0.000037090 -0.000000803 0.000000666 0.000038146 0.000001936 -0.000027231 -0.000019216 0.000000590 -0.000023436 -0.000006456 0.000004090 0.000054316 -0.000053179 0.000003355 -0.000005256 -0.000011124 -0.000006177 -0.000001104 0.000007875 -0.000004482 0.000003545 -0.000000392 -0.000000226 0.000000262 -0.000003308 -0.000000697 -0.000001084 -0.000002076 0.000003024 -0.000002487 -0.000007796 -0.000002004 0.000003061 -0.000011160 0.000003738 -0.000001947 0.000011223 -0.000000039 -0.000000449 0.000006612 -0.000001514 -0.000002291 0.000004288 -0.000002227 -0.000001164 0.000000442 -0.000001460 0.000002645 -0.000010848 0.000000873 0.000000362 -0.000010242 0.000000695 -0.000001841 0.000008898 -0.000001758 -0.000001168 0.000007590 0.000005058 -0.000002752 0.000003852 -0.000000146 -0.000001775 0.000011111 -0.000001373 -0.000000104 -0.000006991 -0.000006081 0.000003097 -0.000009861 0.000001274 0.000003899 0.000011844 0.000002841 0.000005562 0.000010721 -0.000001446 0.000001067 -0.000002283 -0.000003047 0.000005976 0.000004521 -0.000000469 -0.000003843 0.000012678 -0.000002896 -0.000000825 0.000006904 -0.000002351 -0.000001127 -0.000003619 -0.000002061 0.000004987 0.000005032 0.000003893 0.000007667 0.000005404 -0.000002617 0.000014754 0.000002084 0.000003289 172.13849999999996 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000008207 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1891.inp" -scrdir="/scratch/" chk=000008207-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008207 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000055 0.000014 0.004812 0.001329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.397876e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.2582475019 196 448 196 57 57 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.915291 0.000000 7.573812 1.545335 0.000000 10.156480 1.545328 2.582839 0.000000 6.353554 2.582478 1.545349 3.965896 0.000000 11.486620 2.582706 3.966062 1.545380 5.165184 0.000000 4.992337 3.965146 2.581823 5.164662 1.545130 6.511540 0.000000 12.739565 3.966312 5.166021 2.583182 6.512598 1.545507 7.747844 0.000000 3.820609 5.164141 3.964847 6.511243 2.581664 7.746847 1.545490 9.078529 0.000000 14.062506 5.165744 6.512885 3.966494 7.748221 2.583038 9.078880 1.545495 10.329884 0.000000 2.417946 6.505268 5.156910 7.739746 3.960229 9.071804 2.575097 10.322926 1.545500 11.645883 0.000000 15.322859 6.513309 7.749379 5.166540 9.080111 3.966868 10.331202 2.583358 11.653021 1.546022 12.906283 0.000000 1.474532 7.724771 6.487225 9.054705 5.142301 10.307473 3.940876 11.629282 2.560662 12.890510 1.530575 14.207160 0.000000 16.634629 7.742377 9.074496 6.507830 10.324853 5.159674 11.647302 3.961758 12.906515 2.576642 14.217256 1.544162 15.467146 0.000000 9.054708 1.110325 2.180088 2.180002 2.811130 2.811140 4.253149 4.253860 5.282482 5.283608 6.685932 6.692300 7.805915 7.820847 0.000000 9.054129 1.110328 2.180013 2.179954 2.810800 2.811146 4.252680 4.253712 5.281676 5.283376 6.685262 6.692031 7.804950 7.820545 1.775823 0.000000 7.645967 2.180085 1.110246 2.811639 2.180105 4.253985 2.810440 5.284424 4.252887 6.692444 5.273880 7.829046 6.665760 9.204978 2.535642 3.095584 0.000000 7.645707 2.179972 1.110245 2.811284 2.180050 4.253683 2.810165 5.283935 4.252324 6.691907 5.273460 7.828431 6.665067 9.204350 3.095556 2.535550 1.775687 0.000000 10.210326 2.180088 2.811533 1.110306 4.253688 2.180001 5.282656 2.811593 6.690294 4.254007 7.818013 5.284329 9.183066 6.687637 3.095603 2.535505 3.134845 2.582934 0.000000 10.210740 2.180115 2.811476 1.110310 4.253869 2.180124 5.282929 2.811862 6.690873 4.254416 7.818487 5.284736 9.183820 6.688101 2.535739 3.095591 2.583257 3.134281 1.775708 0.000000 6.547727 2.810956 2.179940 4.253452 1.110353 5.283044 2.180318 6.691534 2.810878 7.827239 4.250438 9.209286 5.263404 10.383776 2.582446 3.133878 2.535441 3.095510 4.787802 4.446482 0.000000 6.547772 2.810624 2.179888 4.253000 1.110355 5.282517 2.180283 6.690889 2.810358 7.826486 4.250272 9.208487 5.262857 10.382919 3.133850 2.581724 3.095513 2.535452 4.445799 4.787562 1.776045 0.000000 11.595106 2.811313 4.253734 2.180099 5.283208 1.110320 6.690780 2.180123 7.826201 2.811540 9.202168 4.254500 10.368383 5.276830 2.582631 3.134309 4.446643 4.787888 3.095582 2.535730 5.165078 5.461377 0.000000 11.594486 2.811126 4.253584 2.180071 5.282835 1.110326 6.690334 2.180089 7.825457 2.811281 9.201518 4.254328 10.367457 5.276574 3.133979 2.582432 4.788025 4.446361 2.535625 3.095652 5.461451 5.164155 1.775733 0.000000 5.099865 4.253834 2.811437 5.283950 2.180316 6.691885 1.109986 7.828474 2.179624 9.209671 2.800738 10.392294 4.227009 11.750406 4.446697 4.787787 2.583065 3.134331 5.462782 5.166322 2.535912 3.095956 6.816046 7.043197 0.000000 5.100524 4.253196 2.810861 5.283003 2.180225 6.690966 1.109985 7.827327 2.179585 9.208494 2.801073 10.390986 4.227022 11.749094 4.787636 4.445801 3.133888 2.582140 5.165074 5.461920 3.095915 2.536120 7.042747 6.814885 1.775542 0.000000 12.783375 4.254353 5.284491 2.812033 6.692298 2.180261 7.827659 1.110329 9.208684 2.180121 10.382593 2.811640 11.730580 4.250758 4.446955 4.788278 5.166984 5.463113 3.134936 2.583727 6.816253 7.043197 2.535693 3.095705 7.750049 7.949688 0.000000 12.782556 4.254060 5.284128 2.811796 6.691794 2.180244 7.827028 1.110326 9.207827 2.180077 10.381763 2.811646 11.729528 4.250747 4.788149 4.446501 5.463294 5.166114 2.583179 3.134874 7.043331 6.815117 3.095714 2.535785 7.950305 7.748253 1.775855 0.000000 4.137929 5.279015 4.249537 6.686949 2.807586 7.822615 2.178284 9.204219 1.110497 10.385751 2.185291 11.750283 2.797628 12.950041 5.458587 5.160401 4.784500 4.441752 6.810791 7.039372 3.132236 2.578678 7.944893 7.742832 3.093931 2.532892 9.463816 9.294618 0.000000 4.137494 5.279239 4.249771 6.687495 2.807368 7.823112 2.178330 9.204969 1.110498 10.386508 2.185240 11.751203 2.797839 12.950944 5.161454 5.457735 4.442828 4.784208 7.039341 6.812190 2.579008 3.131045 7.744086 7.944391 2.533301 3.093936 9.296394 9.463713 1.777399 0.000000 14.152681 5.285155 6.693356 4.255481 7.828810 2.812901 9.209696 2.181052 10.390947 1.110342 11.749138 2.179832 12.940686 2.802615 5.167088 5.463508 6.817927 7.044889 4.789390 4.448459 7.749534 7.949677 2.584456 3.135426 9.301699 9.468566 2.536442 3.096264 10.479552 10.328541 0.000000 14.151937 5.284933 6.693069 4.255328 7.828387 2.812918 9.209159 2.181062 10.390192 1.110346 11.748402 2.179857 12.939735 2.802640 5.463513 5.166621 7.045128 6.817149 4.447832 4.789619 7.950010 7.748344 3.135819 2.584190 9.469188 9.300082 3.096304 2.536370 10.327021 10.479401 1.775831 0.000000 2.624385 6.697476 5.289189 7.832914 4.260508 9.214374 2.818167 10.396301 2.187551 11.760225 1.107367 12.967697 2.155822 14.313822 7.049697 6.821506 5.467464 5.170348 7.753282 7.954651 4.795171 4.453722 9.473428 9.304740 3.139021 2.588210 10.488846 10.336461 2.543810 3.103450 11.965680 11.832324 0.000000 2.623507 6.697865 5.289669 7.833670 4.260530 9.215029 2.818496 10.397253 2.187546 11.761137 1.107372 12.968816 2.155764 14.314890 6.822208 7.049427 5.171270 5.467914 7.955273 7.754527 4.453364 4.795041 9.305732 9.473430 2.588207 3.140126 10.338254 10.489201 3.103481 2.543466 11.833764 11.965852 1.778668 0.000000 15.356459 6.689708 7.825995 5.281824 9.206947 4.251667 10.388338 2.809087 11.751810 2.178258 12.951207 1.109304 14.287311 2.182345 6.813817 7.040998 7.747521 7.947653 5.460467 5.164265 9.297430 9.464625 4.444467 4.785740 10.330586 10.480637 2.580537 3.132181 11.951780 11.820079 2.533478 3.093513 13.039173 12.918791 0.000000 15.355846 6.689590 7.825817 5.281762 9.206650 4.251723 10.387931 2.809143 11.751208 2.178258 12.950610 1.109301 14.286517 2.182287 7.041141 6.813422 7.948119 7.746721 5.163787 5.460742 9.465113 9.296343 4.785940 4.444443 10.481608 10.328860 3.132213 2.580607 11.818426 11.952093 3.093493 2.533473 12.917068 13.039877 1.774529 0.000000 2.138799 7.827581 6.687818 9.206515 5.283268 10.390960 4.248033 11.753365 2.810693 12.962353 2.178210 14.313442 1.112620 15.530915 7.749934 7.952646 6.807839 7.038149 9.464180 9.294461 5.167518 5.467723 10.332552 10.485225 4.433223 4.780377 11.822844 11.956296 3.146790 2.588606 12.917003 13.039266 3.084156 2.511204 14.367677 14.477678 0.000000 2.138762 7.828192 6.688195 9.206690 5.284179 10.391328 4.248419 11.753373 2.811548 12.962475 2.178233 14.313297 1.112622 15.530882 7.954695 7.749587 7.039153 6.806973 9.293415 9.465073 5.469870 5.167907 10.486932 10.332000 4.780691 4.432876 11.957332 11.821459 2.589330 3.148502 13.040641 12.916177 2.510622 3.084115 14.478315 14.366460 1.803154 0.000000 16.749126 7.862171 9.242639 6.724710 10.424982 5.318001 11.787610 4.284142 12.994684 2.843445 14.340105 2.197869 15.548029 1.106542 7.984561 7.782987 9.500879 9.331770 6.846594 7.075016 10.517563 10.364710 5.497491 5.200559 11.992283 11.857974 4.814830 4.473115 12.943383 13.066351 3.165263 2.616378 14.410663 14.521511 3.108389 2.547643 15.635805 15.532510 0.000000 17.519186 8.673662 9.945577 7.363665 11.251089 6.100370 12.526856 4.782378 13.829581 3.540632 15.101732 2.205360 16.387449 1.105686 8.791487 8.791487 10.022922 10.022535 7.467217 7.467299 11.342116 11.341485 6.266878 6.267106 12.589550 12.588390 4.939832 4.940400 13.900199 13.900994 3.819135 3.819888 15.166172 15.167176 2.530887 2.531929 16.473927 16.473904 1.787530 0.000000 16.748297 7.860753 9.241491 6.723560 10.423721 5.316453 11.786617 4.283144 12.993704 2.842023 14.339261 2.197794 15.547237 1.106547 7.781848 7.982519 9.331534 9.499161 7.073497 6.846387 10.364294 10.515191 5.199217 5.495154 11.858466 11.990024 4.472820 4.813955 13.064384 12.943302 2.614766 3.163122 14.519624 14.410920 2.548754 3.108327 15.531747 15.635057 1.785588 1.787543 0.000000 0.990408 9.721622 8.430450 11.010928 7.142731 12.302278 5.853073 13.592624 4.568692 14.884000 3.290663 16.174971 2.031478 17.459888 9.814925 9.814262 8.535524 8.535191 11.091439 11.091943 7.269207 7.269152 12.376089 12.375376 6.002125 6.002707 13.658838 13.657946 4.766658 4.766233 14.946488 14.945671 3.538797 3.537934 16.227790 16.227109 2.411645 2.411855 17.551907 18.364226 17.551070 0.000000 C13H28O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 6.0628621 0.0903089 0.0896379 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= 9870 NPrTT= 47964 LenC2= 7491 LenP2D= 23504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.15D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 175 175 177 177 177 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -586.158317418030 -586.287985154953 -0.129667736922 -586.573520854249 -0.285535699296 -586.578183371771 -0.004662517522 -586.583188976918 -0.005005605147 -586.583198901362 -0.000009924444 -586.583202938175 -0.000004036813 -586.583635919281 -0.000432981106 -586.583635998800 -0.000000079519 -586.583635998883 -0.000000000083 -586.583636009092 -0.000000010209 -586.583636009309 -0.000000000217 -586.583636009331 -0.000000000022 -586.583636009333 -0.000000000002 -586.583636009 14 5.832637557869e+02 -3.012756668081e+03 1.017651028783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190330021. IVT= 136962 IEndB= 136962 NGot= 2818572288 MDV= 2632064856 LenX= 2632064856 LenY= 2632025999 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= 19306 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190205262. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.22D+02 3.39D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 3.46D+00 2.93D-01. 126 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 7.54D-03 1.24D-02. 123 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 2.38D-06 2.01D-04. 41 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 7.24D-11 1.20D-06. 2 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 5.12D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 544 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.763 0.321 126.490 -0.002 0.001 117.665 222.992 -0.608 212.075 -0.005 0.005 208.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1291.200S 2017-04-16T02:05:20.000+02:00 -18.75114 -9.93692 -9.88786 -9.88410 -9.88407 -9.88357 -9.88309 -9.88222 -9.88192 -9.88159 -9.88150 -9.88137 -9.88129 -9.87613 -0.91532 -0.72927 -0.72049 -0.70517 -0.68399 -0.65758 -0.62681 -0.59285 -0.55795 -0.52735 -0.51290 -0.50953 -0.50429 -0.50261 -0.44433 -0.42876 -0.42155 -0.40940 -0.39259 -0.37663 -0.37455 -0.37196 -0.35863 -0.35433 -0.34878 -0.33686 -0.32497 -0.31837 -0.31481 -0.30322 -0.29668 -0.28636 -0.28479 -0.27953 -0.27596 -0.27571 -0.27194 -0.27058 -0.26798 -0.26727 -0.26690 -0.24623 -0.21031 0.04216 0.08628 0.08816 0.08953 0.09155 0.09513 0.10770 0.11200 0.12378 0.12687 0.13005 0.13878 0.15003 0.15045 0.15343 0.15370 0.15931 0.16146 0.16800 0.17491 0.18181 0.18420 0.18718 0.18719 0.19412 0.19518 0.19592 0.19868 0.20290 0.20454 0.21695 0.21824 0.22259 0.22343 0.23713 0.24147 0.24152 0.24971 0.25102 0.25696 0.27436 0.27629 0.28220 0.29692 0.30245 0.30827 0.30869 0.31075 0.31224 0.31658 0.32358 0.33278 0.33934 0.34648 0.36493 0.36524 0.37317 0.38347 0.39047 0.39170 0.41510 0.42152 0.43197 0.44086 0.46255 0.46758 0.47965 0.48749 0.50098 0.50638 0.51249 0.51422 0.52208 0.54199 0.55523 0.55878 0.57655 0.62216 0.63857 0.66582 0.77278 0.77606 0.80923 0.83784 0.85402 0.87619 0.89910 0.92029 0.94787 0.94931 0.96774 0.96978 0.97375 0.99111 0.99445 1.00103 1.00361 1.01882 1.02884 1.03623 1.04827 1.08360 1.08649 1.10849 1.11178 1.11494 1.11724 1.14680 1.15114 1.16720 1.17635 1.18022 1.18325 1.18457 1.18960 1.19967 1.20531 1.23675 1.28905 1.33916 1.35587 1.42623 1.49952 1.57128 1.66102 22.47606 22.51712 22.55356 22.57817 22.60049 22.62244 22.64233 22.65865 22.67167 22.68294 22.69296 22.69714 22.69779 41.48959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452685 -0.385265 -0.385519 -0.384936 -0.382715 -0.381806 -0.375867 -0.373001 -0.377501 -0.353308 -0.365484 -0.356818 -0.342512 -0.696695 0.193164 0.193128 0.193949 0.193896 0.193111 0.193143 0.192297 0.192245 0.191686 0.191658 0.194794 0.194763 0.189416 0.189398 0.188945 0.188955 0.187482 0.187488 0.213594 0.213609 0.194782 0.194798 0.186908 0.186935 0.209551 0.214864 0.209528 0.340026 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 O C C C C C C C C C C C C C -0.112659 0.001027 0.002325 0.001318 0.001827 0.001537 0.013689 0.005813 0.000400 0.021661 0.061718 0.032762 0.031331 -0.062752 0.00000 -2.62692031e-02 7.12563959e-01 6.69642046e-04 1.98762779e+02 3.21307125e-01 1.26490369e+02 -2.48060050e-03 1.42261904e-03 1.17664992e+02 -3.4659 -0.0013 0.0010 0.0015 8.8828 22.1062 24.9292 44.5450 51.5414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2763 24.9285 47.0330 55.6436 68.9110 80.1084 81.6246 108.9827 116.1645 130.5095 136.3589 144.7433 156.5876 158.9379 161.9927 205.7222 224.4742 271.8966 284.1550 306.0330 371.8198 421.4514 450.4792 495.9131 505.7497 722.5160 723.9341 728.6952 739.6929 758.6763 784.9152 818.8462 861.0746 886.8169 908.3627 956.4005 957.9091 976.5955 985.3814 1000.4523 1004.4155 1026.7132 1034.4072 1036.3002 1059.9359 1072.7120 1077.7461 1080.7747 1082.8261 1084.8634 1122.2049 1149.9096 1181.9893 1193.9716 1200.2312 1216.1887 1224.0776 1238.1247 1248.4754 1260.5546 1270.2560 1278.4927 1283.1816 1283.7974 1286.4703 1291.8923 1295.8546 1300.4326 1301.9268 1307.0700 1328.5806 1345.2584 1353.8026 1355.4856 1357.2215 1360.4561 1387.9443 1413.9576 1460.9898 1461.1002 1463.8293 1464.1989 1466.9361 1468.9612 1471.2073 1475.2742 1475.8330 1479.4394 1483.4989 1487.2869 1490.1900 1492.1568 2925.9750 2949.6968 2949.8997 2951.2584 2951.6373 2953.1881 2954.1480 2958.1016 2962.5425 2966.4554 2969.5009 2971.6799 2973.1796 2982.6352 2985.0328 2988.4929 2992.1556 2993.1338 2999.3719 3008.2993 3018.4510 3028.3267 3037.1183 3043.7843 3059.3308 3068.2519 3070.4462 3564.1536 4.3511 4.3155 3.6823 1.6728 3.9753 1.8178 2.4702 1.6447 2.6991 3.6905 1.7456 2.3127 4.7602 1.9307 2.1015 3.4192 1.1361 1.0875 3.5172 3.9202 3.1339 3.6418 3.0732 3.0932 3.1140 1.0583 1.0663 1.0796 1.0998 1.1212 1.1468 1.1840 1.2129 1.9044 1.2181 1.1941 7.5952 4.5470 4.4856 1.1380 3.7888 3.1789 1.0580 3.4293 2.7988 2.7760 2.4210 2.0946 2.2098 2.4108 2.7946 1.3788 1.8862 1.2173 1.6036 1.3160 1.4416 1.3146 1.3389 1.2989 1.2614 1.0251 1.0503 1.3028 1.1408 1.0904 1.1062 1.1147 1.1104 1.3322 1.3872 1.4659 1.6687 1.6177 1.6521 1.6270 1.2172 1.4397 1.0729 1.0722 1.0704 1.0674 1.0738 1.0720 1.0817 1.0818 1.0425 1.0843 1.0888 1.0930 1.0959 1.0981 1.0544 1.0585 1.0584 1.0590 1.0588 1.0589 1.0595 1.0594 1.0591 1.0585 1.0583 1.0368 1.1065 1.0959 1.0967 1.0980 1.0591 1.0997 1.1017 1.1034 1.1046 1.1051 1.1050 1.1046 1.1048 1.1007 1.0993 1.0664 0.0013 0.0016 0.0048 0.0031 0.0111 0.0069 0.0097 0.0115 0.0215 0.0370 0.0191 0.0285 0.0688 0.0287 0.0325 0.0853 0.0337 0.0474 0.1673 0.2163 0.2553 0.3811 0.3674 0.4482 0.4693 0.3255 0.3293 0.3377 0.3545 0.3802 0.4163 0.4677 0.5299 0.8824 0.5922 0.6435 4.1062 2.5551 2.5661 0.6711 2.2520 1.9744 0.6670 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