Gaussian 09 GINC-KIMIK2024 CBGUSER 000282527 EM64L-G09RevD.01 31-Mar-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 312.2983999999999 0 1 AuxInfo=1/0/N:17,19,18,16,15,11,13,14,12,10,8,9,6,7,5,4,1,3,2/E:(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:41SSSOOO1O1O1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;s1;s10;s4s10;s5s11;s1;s14;s15;s16;s2;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17705.inp" -scrdir="/scratch/" chk=000282527.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282527 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 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 31.9720718 31.9720718 31.9720718 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 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 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 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 1 1 2 2 2 2 3 3 3 3 4 5 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 14 4 6 7 18 5 8 9 19 12 13 11 12 20 13 21 22 23 24 25 26 15 27 28 16 29 30 17 31 32 33 34 35 36 37 38 39 40 41 1.8337 1.823 1.6953 1.4433 1.4352 1.7314 1.6848 1.4432 1.4365 1.7334 1.4378 1.4503 1.5255 1.5287 1.1154 1.5246 1.1125 1.115 1.1077 1.1108 1.1059 1.1156 1.5204 1.1046 1.1085 1.5373 1.1182 1.1085 1.526 1.1076 1.1065 1.105 1.0937 1.0946 1.1011 1.1014 1.1081 1.1047 1.1024 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 6 6 7 5 5 5 8 8 9 2 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 4 10 10 23 5 5 5 11 11 25 1 1 1 15 15 27 14 14 14 16 16 29 15 15 15 17 17 31 16 16 16 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 10 6 7 18 4 4 4 6 6 6 7 7 7 8 9 19 5 5 5 8 8 8 9 9 9 2 2 2 3 3 3 1 1 1 12 12 12 20 20 20 1 1 1 11 11 11 20 20 20 10 10 10 21 21 21 22 22 22 1 1 1 27 27 27 28 28 28 14 14 14 29 29 29 30 30 30 15 15 15 31 31 31 32 32 32 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 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 14 14 14 4 4 4 18 18 18 18 18 18 18 18 18 5 5 5 19 19 19 19 19 19 19 19 19 12 12 12 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 12 20 15 27 28 12 12 12 36 37 38 36 37 38 36 37 38 13 13 13 39 40 41 39 40 41 39 40 41 10 23 24 11 25 26 13 21 22 13 21 22 13 21 22 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 16 29 30 16 29 30 16 29 30 17 31 32 17 31 32 17 31 32 33 34 35 33 34 35 33 34 35 -121.4202 118.3897 -0.3653 83.0231 -41.4268 -156.2504 15.091 -113.5473 131.2067 111.0124 -127.4005 -8.6914 -137.2905 -15.7034 103.0057 -0.3317 121.2553 -120.0355 58.2676 -70.4939 173.6822 2.1798 121.5828 -117.4679 112.8744 -127.7225 -6.7733 -110.3075 9.0955 130.0447 -147.8644 92.5044 -26.5051 -170.6276 69.9285 -49.4667 74.5641 -49.5815 -164.3786 -169.8631 65.9913 -48.8058 -46.7465 -170.8921 74.3108 49.3826 165.2709 -71.1506 -68.1577 47.7306 171.3091 168.5842 -75.5275 48.051 90.6278 -152.8588 -27.4558 -145.2553 -28.7419 96.6611 -31.1666 85.3469 -149.2502 -172.9114 -51.277 64.9078 -49.3638 72.2706 -171.5445 69.5662 -168.7994 -52.6145 174.175 52.9779 -63.6307 51.3385 -69.8586 173.5328 -63.0997 175.7031 59.0946 -55.853 -175.6594 63.4359 65.6536 -54.1528 -175.0575 -178.0243 62.1694 -58.7354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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= 14535 NPrTT= 69840 LenC2= 12129 LenP2D= 35826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.13D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00181 0.00242 0.00285 0.00320 0.00415 0.00521 0.00646 0.00823 0.00961 0.01199 0.02493 0.02886 0.02981 0.03587 0.03683 0.03788 0.04629 0.04826 0.04890 0.04934 0.05071 0.05226 0.05500 0.05567 0.05626 0.05737 0.05903 0.06607 0.06840 0.06885 0.06980 0.07040 0.07191 0.08225 0.08294 0.08385 0.08664 0.08776 0.08975 0.10193 0.10919 0.11585 0.11718 0.11963 0.12122 0.12181 0.12254 0.12809 0.14076 0.14227 0.14479 0.15207 0.15721 0.15882 0.15964 0.15999 0.16028 0.16058 0.16133 0.16251 0.16267 0.17534 0.18458 0.18999 0.20476 0.20858 0.21607 0.21860 0.22322 0.23011 0.23607 0.23922 0.24171 0.24993 0.25448 0.26866 0.28780 0.28954 0.29863 0.30145 0.30585 0.31272 0.31500 0.31895 0.31978 0.32146 0.32187 0.32332 0.32548 0.32599 0.32793 0.32816 0.32870 0.32919 0.32996 0.33004 0.33147 0.33171 0.33238 0.33341 0.33442 0.33485 0.33525 0.33564 0.33944 0.34356 0.34601 0.34851 0.37411 0.38928 0.49485 0.52202 0.58758 0.98292 0.99833 1.02486 RFO step: Lambda=-5.93808323D-08. 1 2 0.00058580 0.00000028 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.61362 3.59456 3.58825 3.07270 3.04796 3.58187 3.53417 3.06760 3.06209 3.57873 2.78767 2.81470 2.91819 2.90349 2.09350 2.89883 2.09389 2.09298 2.09454 2.09631 2.08913 2.09545 2.90253 2.08698 2.08921 2.92743 2.09140 2.09220 2.91848 2.09584 2.09668 2.08994 2.08934 2.09027 2.07536 2.07667 2.08029 2.07319 2.07604 2.07418 1.78820 1.88601 1.88171 1.70207 2.10139 1.92941 1.91957 1.92951 1.91131 1.63617 2.08420 1.90747 1.94319 1.98200 2.01878 1.87129 1.95942 1.87003 1.96014 1.92642 1.87493 2.00792 1.90126 1.90054 1.89951 1.89333 1.85531 1.94429 1.84933 1.91769 1.92460 1.93377 1.89168 1.95319 1.79355 1.92106 1.94023 1.95373 1.89503 1.99003 1.87652 1.79754 1.97249 1.94262 1.87295 1.95023 1.92781 1.91167 1.90372 1.91471 1.85318 1.95494 1.91203 1.91169 1.91264 1.91280 1.85717 1.93413 1.94513 1.93531 1.88549 1.87725 1.88407 1.83932 1.85396 1.82376 1.96815 1.97183 1.98943 1.85074 1.84971 1.84724 1.97202 1.96426 1.96721 -2.84748 1.27500 -0.77939 1.27521 -0.92604 -2.90079 0.09649 -2.20027 2.09569 1.07025 -3.12075 -1.01185 3.03457 -1.15643 0.95247 -0.88641 1.20577 -2.96851 1.56620 -0.76516 -2.75844 1.10640 -3.07657 -0.98364 3.08398 -1.09899 0.99394 -0.85948 1.24073 -2.94953 -2.00051 2.18931 0.14927 -1.72612 2.47401 0.45814 1.18429 -0.95340 -2.96985 -2.93863 1.20687 -0.80958 -0.84691 -2.98459 1.28215 1.13398 -3.10092 -1.00659 -0.97631 1.07197 -3.11688 -3.09774 -1.04945 1.04488 1.40496 -2.88380 -0.76113 -2.73960 -0.74518 1.37750 -0.72797 1.26645 -2.89406 3.06735 -1.09321 0.94196 -1.06587 1.05675 3.09192 1.04322 -3.11734 -1.08217 -3.14005 1.01697 -1.01393 1.00666 -1.11950 3.13278 -1.01641 3.14061 1.10971 -1.03628 -3.13663 1.04720 1.08953 -1.01082 -3.11017 3.12142 1.02107 -1.07829 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00012 -0.00002 -0.00005 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 -0.00003 -0.00003 0.00006 0.00023 -0.00004 -0.00006 0.00006 0.00001 -0.00011 -0.00003 0.00005 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00007 -0.00011 -0.00003 0.00005 -0.00001 0.00002 -0.00005 0.00000 0.00004 -0.00002 0.00001 0.00007 0.00000 -0.00001 -0.00002 0.00005 -0.00010 0.00004 0.00004 0.00003 -0.00005 0.00002 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0.00059 0.00055 0.00056 0.00054 0.00050 0.00052 -0.00014 -0.00012 -0.00011 -0.00014 -0.00013 -0.00012 -0.00011 -0.00009 -0.00009 0.00028 0.00028 0.00026 0.00024 0.00024 0.00023 0.00026 0.00026 0.00024 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00038 -0.00002 -0.00005 0.00003 -0.00002 -0.00010 0.00008 0.00004 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00004 -0.00002 0.00005 -0.00003 -0.00005 0.00008 0.00009 -0.00005 -0.00004 0.00003 -0.00003 0.00001 -0.00006 0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00006 -0.00001 -0.00005 0.00001 0.00001 -0.00006 0.00012 0.00005 0.00005 -0.00010 -0.00005 -0.00007 0.00001 0.00005 -0.00003 0.00005 0.00001 0.00008 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00007 0.00000 0.00004 -0.00003 0.00004 0.00002 -0.00006 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00014 0.00006 0.00005 0.00001 -0.00001 0.00027 0.00026 0.00029 -0.00028 -0.00019 -0.00022 0.00024 0.00027 0.00022 -0.00013 -0.00014 -0.00015 -0.00012 -0.00014 -0.00014 -0.00014 -0.00016 -0.00017 0.00032 0.00027 0.00029 0.00031 0.00031 0.00026 0.00030 0.00029 0.00025 0.00034 0.00033 0.00029 -0.00012 -0.00009 -0.00013 -0.00016 -0.00026 -0.00029 0.00044 0.00040 0.00038 0.00040 0.00036 0.00033 0.00042 0.00038 0.00035 -0.00018 -0.00014 -0.00016 -0.00018 -0.00014 -0.00015 -0.00020 -0.00016 -0.00017 -0.00011 0.00003 -0.00006 -0.00008 0.00006 -0.00004 -0.00008 0.00007 -0.00003 -0.00021 -0.00020 -0.00024 -0.00028 -0.00027 -0.00031 -0.00025 -0.00024 -0.00029 -0.00059 -0.00051 -0.00056 -0.00059 -0.00051 -0.00056 -0.00058 -0.00050 -0.00055 0.00017 0.00017 0.00016 0.00011 0.00011 0.00010 0.00014 0.00014 0.00013 0.00000 0.00000 -0.00010 -0.00004 -0.00003 0.00007 0.00061 -0.00006 -0.00011 0.00010 -0.00001 -0.00021 0.00006 0.00009 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00004 0.00008 -0.00014 -0.00007 0.00003 0.00004 -0.00002 -0.00010 0.00008 0.00013 -0.00007 -0.00003 0.00010 -0.00003 0.00000 -0.00008 0.00006 -0.00006 0.00005 0.00003 0.00002 -0.00004 0.00004 0.00001 -0.00004 0.00002 -0.00011 0.00009 0.00002 -0.00002 -0.00001 0.00004 -0.00007 0.00018 0.00007 0.00000 -0.00008 -0.00008 -0.00006 0.00000 0.00007 -0.00005 0.00007 -0.00003 0.00010 -0.00001 -0.00002 -0.00007 0.00001 -0.00001 -0.00008 -0.00003 0.00005 -0.00002 0.00006 0.00002 -0.00009 0.00003 0.00000 0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00010 0.00002 0.00008 -0.00005 0.00001 -0.00001 0.00011 0.00008 0.00015 0.00025 0.00024 0.00055 0.00055 0.00054 0.00012 0.00008 0.00009 0.00012 0.00008 0.00009 0.00009 0.00005 0.00006 0.00026 0.00019 0.00022 -0.00047 -0.00042 -0.00045 -0.00047 -0.00042 -0.00045 -0.00039 -0.00034 -0.00037 -0.00028 -0.00025 -0.00036 -0.00065 -0.00071 -0.00074 0.00037 0.00038 0.00036 0.00024 0.00025 0.00022 0.00027 0.00028 0.00025 -0.00023 -0.00020 -0.00017 -0.00013 -0.00010 -0.00007 -0.00018 -0.00015 -0.00011 -0.00020 -0.00003 -0.00018 -0.00024 -0.00006 -0.00022 -0.00023 -0.00006 -0.00021 0.00039 0.00036 0.00033 0.00031 0.00028 0.00025 0.00029 0.00026 0.00023 -0.00073 -0.00063 -0.00067 -0.00073 -0.00064 -0.00068 -0.00069 -0.00059 -0.00063 0.00045 0.00046 0.00043 0.00035 0.00035 0.00033 0.00040 0.00040 0.00038 3.61362 3.59456 3.58815 3.07266 3.04793 3.58194 3.53478 3.06754 3.06198 3.57883 2.78766 2.81449 2.91824 2.90359 2.09349 2.89884 2.09389 2.09297 2.09453 2.09631 2.08917 2.09546 2.90249 2.08699 2.08921 2.92747 2.09139 2.09220 2.91850 2.09584 2.09667 2.08994 2.08934 2.09027 2.07536 2.07667 2.08028 2.07318 2.07603 2.07419 1.78823 1.88605 1.88179 1.70194 2.10132 1.92944 1.91961 1.92949 1.91121 1.63625 2.08432 1.90740 1.94316 1.98210 2.01875 1.87129 1.95934 1.87009 1.96007 1.92647 1.87497 2.00793 1.90122 1.90057 1.89952 1.89329 1.85533 1.94417 1.84943 1.91770 1.92458 1.93376 1.89173 1.95312 1.79373 1.92113 1.94022 1.95366 1.89495 1.98997 1.87652 1.79762 1.97244 1.94269 1.87292 1.95033 1.92780 1.91164 1.90365 1.91472 1.85317 1.95486 1.91200 1.91174 1.91262 1.91286 1.85719 1.93403 1.94516 1.93531 1.88553 1.87728 1.88408 1.83930 1.85398 1.82375 1.96812 1.97187 1.98943 1.85077 1.84961 1.84727 1.97210 1.96421 1.96721 -2.84750 1.27511 -0.77931 1.27536 -0.92579 -2.90055 0.09704 -2.19972 2.09623 1.07038 -3.12066 -1.01176 3.03468 -1.15636 0.95255 -0.88633 1.20582 -2.96846 1.56646 -0.76497 -2.75823 1.10592 -3.07699 -0.98409 3.08351 -1.09941 0.99349 -0.85988 1.24039 -2.94989 -2.00079 2.18906 0.14891 -1.72676 2.47329 0.45740 1.18466 -0.95301 -2.96949 -2.93840 1.20711 -0.80936 -0.84664 -2.98431 1.28240 1.13375 -3.10112 -1.00675 -0.97644 1.07187 -3.11694 -3.09792 -1.04960 1.04477 1.40476 -2.88383 -0.76131 -2.73984 -0.74524 1.37728 -0.72820 1.26640 -2.89427 3.06775 -1.09284 0.94230 -1.06557 1.05703 3.09217 1.04351 -3.11707 -1.08194 -3.14078 1.01634 -1.01460 1.00593 -1.12014 3.13211 -1.01711 3.14002 1.10907 -1.03582 -3.13617 1.04763 1.08989 -1.01046 -3.10985 3.12182 1.02147 -1.07791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000012 0.002764 0.000586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.971194e-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 1 1 2 2 2 2 3 3 3 3 4 5 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 14 4 6 7 18 5 8 9 19 12 13 11 12 20 13 21 22 23 24 25 26 15 27 28 16 29 30 17 31 32 33 34 35 36 37 38 39 40 41 1.9122 1.9022 1.8988 1.626 1.6129 1.8954 1.8702 1.6233 1.6204 1.8938 1.4752 1.4895 1.5442 1.5365 1.1078 1.534 1.108 1.1076 1.1084 1.1093 1.1055 1.1089 1.536 1.1044 1.1056 1.5491 1.1067 1.1071 1.5444 1.1091 1.1095 1.106 1.1056 1.1061 1.0982 1.0989 1.1008 1.0971 1.0986 1.0976 -DE/DX = 0.0|-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 = -0.0001|-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 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 10 4 4 4 6 6 7 5 5 5 8 8 9 2 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 4 10 10 23 5 5 5 11 11 25 1 1 1 15 15 27 14 14 14 16 16 29 15 15 15 17 17 31 16 16 16 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 6 7 18 7 18 18 8 9 19 9 19 19 12 13 11 12 20 12 20 20 13 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 102.4563 108.0601 107.814 97.5215 120.4007 110.5469 109.9832 110.5527 109.5101 93.7455 119.4158 109.29 111.3365 113.5602 115.6674 107.2167 112.2667 107.1446 112.3075 110.3759 107.4258 115.0451 108.9343 108.8927 108.8341 108.48 106.3014 111.3996 105.959 109.8753 110.2715 110.797 108.3855 111.9096 102.7626 110.0687 111.1667 111.9407 108.5774 114.0201 107.5167 102.9916 113.0151 111.3042 107.3122 111.7398 110.4556 109.5305 109.0751 109.7049 106.1792 112.0101 109.5512 109.5318 109.5862 109.5951 106.4082 110.8172 111.4475 110.8849 108.0309 107.5585 107.9495 105.3855 106.2243 104.4935 112.7667 112.9773 113.9859 106.0395 105.9804 105.8393 112.9884 112.5436 112.7127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 10 6 7 18 4 4 4 6 6 6 7 7 7 8 9 19 5 5 5 8 8 8 9 9 9 2 2 2 3 3 3 1 1 1 12 12 12 20 20 20 1 1 1 11 11 11 20 20 20 10 10 10 21 21 21 22 22 22 1 1 1 27 27 27 28 28 28 14 14 14 29 29 29 30 30 30 15 15 15 31 31 31 32 32 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 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 14 14 14 4 4 4 18 18 18 18 18 18 18 18 18 5 5 5 19 19 19 19 19 19 19 19 19 12 12 12 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 12 20 15 27 28 12 12 12 36 37 38 36 37 38 36 37 38 13 13 13 39 40 41 39 40 41 39 40 41 10 23 24 11 25 26 13 21 22 13 21 22 13 21 22 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 16 29 30 16 29 30 16 29 30 17 31 32 17 31 32 17 31 32 33 34 35 33 34 35 33 34 -163.1488 73.0522 -44.6556 73.0642 -53.0581 -166.2033 5.5287 -126.0659 120.0744 61.3211 -178.8057 -57.9746 173.8679 -66.2588 54.5722 -50.7877 69.0856 -170.0834 89.7365 -43.8403 -158.0471 63.3919 -176.2747 -56.3586 176.699 -62.9676 56.9485 -49.2448 71.0886 -168.9954 -114.6208 125.4381 8.5524 -98.8993 141.7501 26.2495 67.8547 -54.6257 -170.1597 -168.3713 69.1484 -46.3856 -48.5241 -171.0044 73.4616 64.9723 -177.6697 -57.6731 -55.9384 61.4196 -178.5838 -177.4872 -60.1292 59.8674 80.4985 -165.2295 -43.6094 -156.9674 -42.6954 78.9247 -41.7097 72.5623 -165.8176 175.7464 -62.6362 53.9704 -61.0701 60.5473 177.1539 59.7724 -178.6102 -62.0036 -179.9117 58.2683 -58.0938 57.6774 -64.1426 179.4953 -58.2363 179.9437 63.5816 -59.3743 -179.7156 60.0003 62.4256 -57.9156 -178.1997 178.8441 58.5028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.17420 0.81431 0.72231 0.70165 0.86869 0.93804 0.91929 0.13596 0.23622 0.22451 1.17403 0.81430 0.73054 0.79007 0.98841 0.96427 0.86109 0.22446 0.18710 0.10914 1.17403 0.81431 0.73053 0.78495 0.97920 0.98538 0.84964 0.21527 0.21004 0.09354 0.50535 0.21463 0.50507 0.23827 0.50567 0.26913 0.51431 0.26062 0.50473 0.21657 0.51449 0.24216 0.50994 0.26055 0.51012 0.24102 0.50830 0.23383 0.51387 0.28040 0.51158 0.27466 0.51497 0.29848 0.51530 0.29279 0.50743 0.20653 0.51681 0.27396 0.51561 0.27829 0.49638 0.21066 0.49565 0.21307 0.48993 0.18855 0.49364 0.19428 0.49532 0.20899 0.49575 0.21206 1.6322 -1.9012 -1.2286 2.7907 -152.2188 -147.8334 -128.4781 14.9351 -36.4925 -3.1328 -9.3753 -4.9900 14.3653 14.9351 -36.4925 -3.1328 80.8192 -58.0283 44.3236 44.4518 -65.0651 34.6294 54.7495 4.9346 22.4300 -32.3622 -9222.9434 -2731.3131 -791.9380 904.2677 -905.1448 713.7950 294.6576 -26.9513 270.4199 -2274.1496 -1494.5320 -549.7784 54.1387 -34.7340 208.3032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2983999999999 AuxInfo=1/0/N:17,19,18,16,15,11,13,14,12,10,8,9,6,7,5,4,1,3,2/E:(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:41SSSOOO1O1O1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;s1;s10;s4s10;s5s11;s1;s14;s15;s16;s2;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.900179 0.000000 4.495830 7.609074 0.000000 3.285971 1.898819 6.183456 0.000000 4.335816 7.023841 1.870200 5.351563 0.000000 3.747627 1.626004 7.392461 2.857225 7.213430 0.000000 5.469644 1.612911 8.927508 2.842689 8.192938 2.810636 0.000000 4.423993 7.033159 1.623303 5.742363 2.874784 6.593004 8.296623 0.000000 4.325066 7.961733 1.620389 6.756111 2.854380 7.665159 9.420522 2.800815 0.000000 1.912246 3.867976 3.761567 2.488141 3.279561 3.936196 5.191388 3.442132 4.301359 0.000000 2.790955 4.661996 3.722537 2.968114 2.505363 5.151749 5.793046 3.945776 4.333481 1.544237 0.000000 2.871237 2.832121 5.050262 1.475173 4.524182 3.002052 3.939926 4.386949 5.756980 1.536463 2.558634 0.000000 3.312024 6.049577 2.851203 4.463743 1.489478 6.400540 7.267695 3.689536 3.243390 2.596812 1.533997 3.941162 0.000000 1.902160 4.381583 4.952737 4.277100 5.421944 3.476674 5.954101 4.407564 4.720844 2.973894 4.312310 3.517014 4.784725 0.000000 2.890659 5.772110 4.183161 5.399094 5.158637 4.813630 7.306289 3.563766 3.859197 3.545603 4.786083 4.342895 4.896154 1.535954 0.000000 4.288738 6.610666 5.376867 6.533318 6.566347 5.359614 8.068412 4.540031 5.036746 4.932461 6.267607 5.462798 6.421961 2.553737 1.549129 0.000000 5.452716 8.029074 5.333966 7.758420 6.851619 6.813180 9.471058 4.521597 4.953186 5.888152 7.087482 6.554247 6.996315 3.929906 2.564801 1.544395 0.000000 3.710320 1.895444 7.930602 2.853149 7.238916 2.898276 2.878150 7.699084 7.962635 4.359741 4.843588 3.923663 5.987211 4.591912 6.084297 7.051406 8.503658 0.000000 6.354003 9.292283 1.893784 7.727706 2.747143 9.145263 10.504914 2.872741 2.906049 5.443170 5.132588 6.605294 4.128460 6.823136 5.947509 6.974788 6.635794 9.675472 0.000000 2.476478 4.709338 2.985464 3.419861 2.973023 4.482075 6.017830 2.382356 3.703875 1.107831 2.191631 2.146507 2.784096 2.964952 3.048981 4.376640 5.123884 5.351157 4.671033 0.000000 2.884106 4.290190 4.718717 2.706198 3.415702 5.061719 5.349389 5.016506 5.119348 2.173210 1.108037 2.871159 2.162946 4.638550 5.376873 6.858896 7.816400 4.156248 6.120860 3.093365 0.000000 3.781725 4.982727 4.008473 3.118951 2.608355 5.568383 5.881996 4.095945 4.947280 2.172317 1.107560 2.691509 2.157987 5.131144 5.533108 6.944401 7.691614 5.436472 5.128088 2.606653 1.772956 0.000000 3.858234 3.572405 5.112520 2.074551 4.486775 3.821824 4.341246 4.350460 6.093043 2.183872 2.825623 1.108383 4.187082 4.450941 5.054215 6.118677 7.057149 4.833483 6.436330 2.485194 3.292048 2.506849 0.000000 3.048438 2.710251 5.461185 2.125891 5.275220 2.291033 3.879247 4.556004 6.076882 2.191265 3.523001 1.109317 4.772068 3.063258 3.930857 4.807158 5.981914 4.032062 7.081346 2.491833 3.857097 3.739693 1.798533 0.000000 4.139446 6.639299 3.650937 5.020459 2.041628 7.187869 7.750055 4.672720 3.945986 3.535750 2.190893 4.745940 1.105519 5.760775 5.939618 7.475079 8.038460 6.396443 4.582792 3.850767 2.412790 2.595189 4.932982 5.668117 0.000000 2.830439 6.155260 2.821289 4.813289 2.140474 6.338230 7.521145 3.749812 2.644849 2.775257 2.203151 4.270673 1.108865 4.238398 4.285082 5.815739 6.390076 5.898594 4.321648 2.911797 2.657265 3.089265 4.738977 4.929016 1.798011 0.000000 2.470312 3.757201 5.486721 3.857733 5.865790 2.615399 5.237805 4.675349 5.524618 3.039523 4.529123 3.075037 5.285821 1.104384 2.214774 2.854480 4.289648 4.369752 7.307968 3.063798 4.849590 5.182847 3.967762 2.333424 6.277048 4.934387 0.000000 2.405413 4.650323 5.834851 4.887592 6.295826 3.705697 6.219540 5.420580 5.364207 3.888934 5.111402 4.380421 5.524702 1.105564 2.194386 2.818931 4.254191 4.537582 7.710012 4.016164 5.264247 6.010691 5.388317 3.903100 6.416186 4.851047 1.780057 0.000000 3.116354 5.865804 3.396648 5.199442 4.452868 5.013545 7.324415 2.524445 3.457552 3.132487 4.337440 3.947481 4.445652 2.184523 1.106724 2.178356 2.782228 6.400187 5.101673 2.350657 5.109360 4.923971 4.456789 3.633360 5.536579 4.029156 2.572097 3.110390 0.000000 3.026404 6.436257 3.930158 5.961673 4.981010 5.631637 8.016876 3.730620 3.199236 3.925739 4.901519 4.996515 4.691592 2.172999 1.107144 2.186814 2.796680 6.473495 5.663037 3.477219 5.458727 5.750049 5.725468 4.767087 5.656100 3.893251 3.115490 2.542915 1.770155 0.000000 4.602019 6.257598 5.879256 6.313402 6.964774 4.873935 7.600294 4.795361 5.799707 5.007139 6.460867 5.226109 6.840235 2.784847 2.186265 1.109070 2.182559 6.957094 7.453588 4.466367 7.052007 7.024983 5.811507 4.406010 7.921300 6.373329 2.634162 3.145462 2.537745 3.101274 0.000000 4.550937 6.808659 6.204605 6.967472 7.319282 5.520056 8.283568 5.528270 5.649054 5.547868 6.862026 6.069062 7.009921 2.783335 2.186346 1.109515 2.183006 7.037700 7.849076 5.156892 7.319913 7.636753 6.844137 5.390475 8.012957 6.294431 3.176167 2.592309 3.095356 2.543533 1.776585 0.000000 5.599567 8.112959 4.768618 7.640054 6.362396 6.970104 9.499569 3.783080 4.674499 5.672674 6.816743 6.319060 6.714461 4.247811 2.821176 2.195974 1.105950 8.750527 5.911667 4.766380 7.658477 7.288623 6.661135 5.808611 7.770624 6.247860 4.503200 4.810739 2.583432 3.147680 2.548126 3.107379 0.000000 6.406870 8.714157 6.389732 8.598909 7.933217 7.379325 10.103836 5.504689 6.021600 6.870863 8.128738 7.410011 8.091069 4.750538 3.531951 2.203699 1.105633 9.243842 7.600752 6.119945 8.841948 8.710804 7.899505 6.734577 9.138566 7.487940 4.984625 4.947969 3.800014 3.816316 2.528439 2.532500 1.789558 0.000000 5.564284 8.550787 5.176177 8.196728 6.760123 7.440615 10.060319 4.689465 4.496274 6.164540 7.208124 7.040885 6.897576 4.251368 2.827245 2.196964 1.106124 8.819374 6.414866 5.429044 7.915030 7.890689 7.588478 6.594285 7.874198 6.176744 4.844828 4.470422 3.142116 2.605609 3.107555 2.545373 1.784583 1.788776 0.000000 4.272876 2.429692 8.217863 2.946661 7.287958 3.774816 2.980981 8.109264 8.322547 4.678802 4.830680 4.247835 5.988097 5.441492 6.875266 7.955075 9.360731 1.098235 9.867175 5.748972 3.972740 5.317120 5.015957 4.592013 6.224624 6.032698 5.265307 5.472099 7.093822 7.202428 7.889089 8.000321 9.541242 10.154625 9.638849 0.000000 4.478927 2.442191 8.844899 3.825763 8.259853 3.135031 3.138776 8.559214 8.785568 5.316374 5.905400 4.831751 7.007349 5.064608 6.596849 7.390135 8.895853 1.098928 10.632226 6.247218 5.237733 6.517685 5.751634 4.756805 7.430894 6.834636 4.797803 4.807063 7.037394 7.004586 7.254938 7.235954 9.243692 9.545150 9.232107 1.829710 0.000000 2.744343 2.418467 7.092822 2.899269 6.507125 3.014859 3.745206 6.960948 6.990800 3.729350 4.253741 3.660311 5.227467 3.759130 5.217042 6.271337 7.684873 1.100840 8.877695 4.687302 3.636105 5.019813 4.681055 3.795476 5.690662 4.996235 3.757389 3.678689 5.592405 5.497766 6.316276 6.244943 7.963948 8.473333 7.912101 1.833538 1.844734 0.000000 6.655247 9.747082 2.436825 8.148943 2.865304 9.712465 10.974533 3.762319 3.012710 5.892141 5.355164 7.158259 4.124158 7.323595 6.520171 7.632953 7.329233 9.945761 1.097084 5.265265 6.230791 5.413467 7.051086 7.725589 4.342924 4.274045 7.908000 8.134040 5.785801 6.087879 8.204772 8.421239 6.706702 8.320749 6.981090 10.065462 10.916028 9.115063 0.000000 6.895699 9.910261 2.436984 8.446502 3.729181 9.600926 11.162803 3.075482 3.181342 6.096309 5.996725 7.227796 5.043379 7.093996 6.021130 6.842484 6.268409 10.348371 1.098595 5.208860 7.012254 6.039722 7.080371 7.566648 5.581517 5.094796 7.583464 7.956367 5.184024 5.727111 7.340727 7.732197 5.489424 7.149264 6.014161 10.628127 11.258368 9.522634 1.830823 0.000000 6.651049 9.203397 2.434305 7.546907 2.788554 9.140319 10.292172 3.024669 3.777124 5.450336 5.065980 6.431267 4.274049 7.180604 6.421182 7.458965 7.203360 9.737514 1.097606 4.698726 6.080105 4.826018 6.084198 6.964328 4.687960 4.717833 7.525163 8.145048 5.475944 6.296095 7.799121 8.397324 6.395851 8.149756 7.125248 9.867224 10.731316 9.033806 1.825282 1.828337 0.000000 0.3777590 0.1534105 0.1229666 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= 243 243 244 244 245 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 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 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= 14535 NPrTT= 69840 LenC2= 12282 LenP2D= 35953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.60D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2036.99613171256 -2037.05074614893 -0.054614436376 -2037.70440323521 -0.653657086279 -2037.71287502479 -0.008471789578 -2037.95285121028 -0.239976185489 -2037.99544066824 -0.042589457964 -2037.99915765282 -0.003716984578 -2038.00075920329 -0.001601550466 -2038.00081693325 -0.000057729958 -2038.00081947296 -0.000002539715 -2038.00044505679 0.000374416170 -2038.00044570789 -0.000000651100 -2038.00044534656 0.000000361328 -2038.00044589411 -0.000000547549 -2038.00044591193 -0.000000017818 -2038.00044591329 -0.000000001360 -2038.00044591372 -0.000000000427 -2038.00044591370 0.000000000014 -2038.00044591374 -0.000000000041 -2038.00044591 19 2.034326950125e+03 -9.032929112757e+03 2.850236834385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.42156036e-01 -7.47995184e-01 -4.83349782e-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 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 -0.019809720 -0.004096382 0.026662727 0.054664997 -0.034999356 0.090946166 -0.045320384 0.041939138 -0.095191994 0.042788132 0.017180618 0.021930383 -0.042463351 0.024919768 -0.033391255 -0.033272798 -0.128702087 -0.138291894 -0.074791113 0.181298439 -0.013923109 -0.010572868 -0.189950226 0.032041317 0.102489999 0.113743241 0.126193743 0.003176158 0.004628069 -0.015547704 -0.000489006 0.016008421 0.001467219 0.008365757 0.001137314 -0.022031472 -0.003948529 0.001683961 0.017248396 0.003700418 -0.015600758 -0.000866798 0.009571371 -0.005104789 -0.002470891 0.000365742 -0.000932094 0.000063142 0.008774428 0.003614683 -0.003978534 -0.011477186 -0.034399486 0.080187280 0.019594243 0.017421008 -0.081385342 -0.004140816 0.002022572 0.004436463 0.001194642 -0.004946447 -0.002601303 0.001903911 -0.003266884 0.002309083 0.003854831 -0.002667614 -0.003391978 0.001887932 0.001287254 0.002134237 -0.002472214 -0.001570791 0.002440639 -0.004177192 0.011639568 0.003000899 0.000381759 0.001495949 -0.001061278 0.001307527 0.001601135 -0.000682663 -0.004263626 -0.012252620 -0.001022235 -0.001856855 0.000166602 -0.000013369 -0.000568013 0.001103966 -0.001373662 -0.001653509 -0.001210788 0.000815608 -0.001433151 -0.000118782 -0.000311860 0.003640372 -0.007342947 -0.001794298 -0.000130026 -0.000649765 0.007894172 -0.000090743 0.006536109 -0.008216431 -0.000441143 0.001745472 -0.010206537 0.001757451 0.003020287 -0.009693580 -0.003180180 -0.001242796 0.008550715 -0.000694316 -0.000695041 0.010327407 -0.002172931 -0.004443922 0.008798590 0.189950226 0.040612029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2038.18576715112 -2038.18579487565 -0.000027724527 -2038.18579226076 0.000002614886 -2038.18579513996 -0.000002879194 -2038.18579515924 -0.000000019284 -2038.18579518605 -0.000000026810 -2038.18579519425 -0.000000008196 -2038.18579519459 -0.000000000342 -2038.18579519454 0.000000000048 -2038.18579519458 -0.000000000043 -2038.18579519 10 2.030997039442e+03 -8.983672411815e+03 2.828815803561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.325314 -88.310611 -88.074263 -18.815522 -18.799911 -18.796443 -18.794669 -18.786571 -18.782825 -9.974498 -9.964015 -9.957584 -9.957203 -9.939752 -9.917127 -9.914382 -9.885784 -9.882033 -9.873687 -7.916222 -7.901705 -7.675196 -5.935943 -5.934790 -5.933275 -5.921662 -5.919982 -5.918748 -5.698390 -5.693708 -5.684632 -1.009706 -0.996801 -0.929311 -0.917781 -0.908565 -0.898501 -0.756760 -0.742534 -0.727860 -0.717395 -0.680830 -0.660827 -0.620890 -0.611994 -0.593126 -0.568614 -0.548260 -0.514771 -0.502464 -0.489857 -0.478136 -0.460916 -0.452601 -0.445003 -0.439490 -0.431323 -0.431073 -0.424994 -0.412267 -0.411194 -0.407564 -0.399623 -0.390513 -0.386598 -0.373543 -0.367169 -0.353785 -0.352386 -0.344294 -0.333552 -0.318320 -0.309829 -0.307375 -0.293394 -0.285384 -0.278941 -0.278282 -0.274803 -0.271470 -0.269473 -0.264971 -0.263038 -0.261376 -0.254499 -0.252258 -0.250751 -0.240070 -0.193292 -0.133911 -0.123760 -0.073085 -0.062248 -0.027715 -0.014335 -0.000225 0.004904 0.010235 0.022319 0.053479 0.068354 0.084313 0.085231 0.094490 0.102729 0.108920 0.119865 0.126933 0.128485 0.130380 0.132463 0.136179 0.138111 0.142813 0.146346 0.155148 0.165982 0.170215 0.175925 0.182563 0.187838 0.190222 0.193499 0.199349 0.203238 0.210600 0.216103 0.218034 0.222000 0.226273 0.231910 0.235576 0.242601 0.244312 0.251558 0.268379 0.275169 0.283818 0.291632 0.296572 0.311639 0.317949 0.319853 0.336295 0.350246 0.356947 0.361862 0.375898 0.389325 0.394699 0.411152 0.421736 0.430107 0.450407 0.456040 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-0.18561 0.00355 0.00041 0.00255 -0.00350 -0.00236 0.00607 -0.00824 -0.00290 -0.00988 -0.00151 -0.00256 -0.00049 -0.00541 -0.00042 -0.01137 -0.00113 -0.00118 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74104 1.22736 0.97782 1.00820 1.06326 0.87960 1.81094 1.79062 1.79359 0.20937 0.21235 0.21255 0.85357 0.59620 0.62651 0.96603 0.41074 0.52815 0.74109 1.22730 0.97810 1.00537 1.17265 0.51919 1.79625 1.79572 1.79770 0.20929 0.20900 0.20934 0.68563 0.68437 0.70577 0.38890 0.34468 0.46253 0.74109 1.22730 0.97807 1.00539 1.17317 0.51584 1.79749 1.79557 1.79647 0.20972 0.20974 0.20828 0.69751 0.67296 0.70187 0.49948 0.42887 0.29409 1.13269 0.85908 0.96577 0.95300 0.98402 1.04339 1.27815 0.29456 0.41090 0.47460 1.13270 0.85907 0.96578 0.94799 1.12017 0.99149 1.19484 0.37312 0.38501 0.43479 1.13287 0.85890 0.98043 1.02236 1.16366 0.85170 1.24122 0.46150 0.30120 0.51587 1.13290 0.85885 0.98491 1.01678 0.90722 1.18607 1.15953 0.32839 0.47165 0.45629 1.13287 0.85890 0.98006 1.02018 1.15123 1.03844 1.06854 0.46560 0.38949 0.41722 1.13289 0.85887 0.98336 1.02169 1.19336 1.19682 0.86105 0.49394 0.47190 0.29728 1.17441 0.81403 0.71401 0.72577 0.91156 0.87575 0.79771 0.16583 0.09420 0.09668 1.17428 0.81420 0.72544 0.61622 0.88188 0.86319 0.92578 0.04591 0.09925 0.21531 1.17442 0.81411 0.74359 0.63525 0.75426 0.92781 0.90083 0.03362 0.19501 0.13985 1.17444 0.81414 0.74640 0.64601 0.77404 0.96782 0.83470 0.04732 0.19386 0.11276 1.17438 0.81414 0.71852 0.79969 0.91946 0.75860 0.94497 0.16266 0.12334 0.26608 1.17429 0.81423 0.72482 0.60288 0.86036 0.86544 0.93494 0.04921 0.07362 0.18993 1.17431 0.81429 0.72488 0.60861 0.87376 0.85862 0.91520 0.09768 0.09416 0.17899 1.17426 0.81437 0.72514 0.68542 0.86922 0.91242 0.91781 0.14555 0.21691 0.23206 1.17432 0.81421 0.74085 0.80318 0.99805 0.95098 0.73795 0.21555 0.19544 0.10519 1.17431 0.81423 0.74076 0.79113 0.81050 0.94232 0.93747 0.13795 0.18461 0.18947 0.50448 0.20095 0.50615 0.26424 0.50837 0.25993 0.50978 0.25431 0.50448 0.22580 0.51097 0.25250 0.50326 0.23628 0.50771 0.21690 0.50955 0.24746 0.51105 0.25784 0.51048 0.27406 0.51363 0.29030 0.51392 0.29696 0.51030 0.27183 0.51150 0.27616 0.51065 0.27677 0.50025 0.21626 0.50093 0.21872 0.49161 0.20402 0.49976 0.21040 0.50024 0.21615 0.49922 0.20769 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 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 0.092103 1.067102 1.047098 -0.396157 -0.404950 -0.529716 -0.502581 -0.522526 -0.511163 -0.369961 -0.361456 -0.318754 -0.311495 -0.681834 -0.289733 -0.340508 -0.693170 -0.735704 -0.722755 0.294569 0.229612 0.231696 0.235903 0.269714 0.236529 0.260461 0.275396 0.242995 0.231104 0.215456 0.196069 0.189118 0.217870 0.212340 0.212581 0.283485 0.280349 0.304372 0.289836 0.283616 0.293088 0.00000 1.91634209e+00 1.20859189e+00 5.19001067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8709 3.0719 1.3192 5.9078 -139.5049 -135.1338 -138.2009 6.2388 -29.0090 -1.6684 -1.8917 2.4794 -0.5877 6.2388 -29.0090 -1.6684 301.2339 54.7740 66.8745 41.1501 68.6799 66.2164 17.0758 17.9976 36.7876 -22.9794 -7543.2925 -2952.9983 -927.9742 252.5643 -696.2283 6.3919 236.5617 123.8728 183.5190 -1760.4038 -1368.1440 -642.8797 47.7968 28.5701 42.9946 0 -2038.1857952 6.061E-9 2.309E-5 -1.4064168,1.8433666,-0.4369498,4.6384136,-21.5674856,-1.2404142 C01 [X(C10H22O6S3)] 1.9163421 1.2085919 0.5190011 @ 0.000003361 -0.000011062 -0.000006166 0.000017113 0.000014672 -0.000002030 0.000056988 -0.000152925 0.000043293 -0.000008939 -0.000019109 0.000020877 -0.000097743 0.000103036 0.000036825 -0.000011246 0.000020876 0.000003189 0.000002548 0.000005607 0.000002368 0.000013942 0.000020158 0.000000154 -0.000000626 0.000023813 -0.000049933 0.000023227 -0.000006488 0.000007468 0.000002612 0.000017597 0.000002321 -0.000029403 0.000014405 -0.000009832 0.000043678 -0.000005563 -0.000035217 0.000004297 0.000010546 0.000010400 -0.000012524 0.000001053 -0.000006213 -0.000011411 -0.000014888 -0.000005105 0.000009784 -0.000005813 -0.000018257 0.000012627 0.000002590 0.000000423 0.000010845 -0.000002225 0.000003465 -0.000007556 0.000001666 0.000004146 0.000004100 -0.000000303 0.000010620 0.000005298 0.000003469 0.000012672 0.000003926 0.000007828 0.000006757 0.000000919 0.000004619 0.000002134 0.000005481 0.000002118 0.000017645 -0.000000947 -0.000006499 0.000005317 0.000000228 0.000000964 -0.000006030 -0.000003985 -0.000008036 -0.000005981 -0.000003478 -0.000004786 -0.000003058 -0.000002436 -0.000002858 -0.000005161 -0.000006079 -0.000000908 -0.000009723 -0.000001951 -0.000001108 -0.000012000 -0.000012577 0.000002486 -0.000010746 -0.000006491 -0.000003123 -0.000014527 -0.000005932 -0.000007786 -0.000010259 0.000001060 0.000001560 0.000012278 0.000000986 0.000005595 0.000007913 -0.000001230 -0.000000969 0.000005901 0.000003832 -0.000003347 -0.000000886 -0.000010709 -0.000009042 -0.000001884 0.000008411 0.000002179 -0.000003161 312.2983999999999 AuxInfo=1/0/N:17,19,18,16,15,11,13,14,12,10,8,9,6,7,5,4,1,3,2/E:(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:41SSSOOO1O1O1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;s1;s10;s4s10;s5s11;s1;s14;s15;s16;s2;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282527 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C10H22O6S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2983999999999 0 1 AuxInfo=1/0/N:17,19,18,16,15,11,13,14,12,10,8,9,6,7,5,4,1,3,2/E:(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:41SSSOOO1O1O1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;s1;s10;s4s10;s5s11;s1;s14;s15;s16;s2;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32076.inp" -scrdir="/scratch/" chk=000282527-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282527 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 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 31.9720718 31.9720718 31.9720718 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 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 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 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| 0.000344 0.000088 0.074206 0.026915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.494641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.6737676250 258 580 258 89 89 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 0 312.2983999999999 AuxInfo=1/0/N:17,19,18,16,15,11,13,14,12,10,8,9,6,7,5,4,1,3,2/E:(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:41SSSOOO1O1O1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;s1;s10;s4s10;s5s11;s1;s14;s15;s16;s2;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.900178 0.000000 4.495830 7.609074 0.000000 3.285970 1.898819 6.183456 0.000000 4.335815 7.023840 1.870200 5.351563 0.000000 3.747628 1.626004 7.392461 2.857226 7.213430 0.000000 5.469644 1.612911 8.927509 2.842690 8.192938 2.810637 0.000000 4.423993 7.033158 1.623303 5.742363 2.874785 6.593004 8.296623 0.000000 4.325065 7.961732 1.620390 6.756110 2.854380 7.665159 9.420522 2.800815 0.000000 1.912246 3.867976 3.761568 2.488141 3.279560 3.936196 5.191388 3.442133 4.301359 0.000000 2.790955 4.661996 3.722538 2.968113 2.505363 5.151749 5.793046 3.945776 4.333481 1.544237 0.000000 2.871237 2.832120 5.050263 1.475173 4.524182 3.002052 3.939926 4.386950 5.756980 1.536464 2.558635 0.000000 3.312024 6.049576 2.851203 4.463742 1.489477 6.400540 7.267695 3.689536 3.243390 2.596812 1.533996 3.941162 0.000000 1.902161 4.381583 4.952738 4.277101 5.421944 3.476674 5.954102 4.407564 4.720843 2.973894 4.312310 3.517015 4.784725 0.000000 2.890659 5.772109 4.183161 5.399094 5.158637 4.813630 7.306289 3.563765 3.859196 3.545604 4.786083 4.342895 4.896154 1.535954 0.000000 4.288738 6.610666 5.376867 6.533317 6.566347 5.359614 8.068412 4.540030 5.036746 4.932461 6.267607 5.462798 6.421961 2.553737 1.549129 0.000000 5.452717 8.029074 5.333966 7.758421 6.851619 6.813180 9.471059 4.521597 4.953186 5.888152 7.087482 6.554248 6.996315 3.929905 2.564802 1.544395 0.000000 3.710320 1.895445 7.930602 2.853149 7.238915 2.898277 2.878150 7.699084 7.962634 4.359741 4.843587 3.923663 5.987211 4.591912 6.084297 7.051405 8.503659 0.000000 6.354003 9.292282 1.893784 7.727705 2.747143 9.145263 10.504914 2.872741 2.906049 5.443170 5.132588 6.605294 4.128459 6.823135 5.947509 6.974787 6.635794 9.675472 0.000000 2.476477 4.709337 2.985465 3.419861 2.973023 4.482075 6.017830 2.382357 3.703875 1.107831 2.191632 2.146507 2.784096 2.964952 3.048981 4.376639 5.123884 5.351157 4.671033 0.000000 2.884106 4.290189 4.718718 2.706197 3.415701 5.061719 5.349389 5.016507 5.119348 2.173210 1.108037 2.871159 2.162946 4.638551 5.376874 6.858896 7.816401 4.156248 6.120860 3.093365 0.000000 3.781725 4.982727 4.008473 3.118951 2.608355 5.568383 5.881996 4.095945 4.947279 2.172316 1.107560 2.691509 2.157987 5.131144 5.533107 6.944400 7.691613 5.436472 5.128088 2.606653 1.772956 0.000000 3.858234 3.572405 5.112520 2.074552 4.486775 3.821825 4.341247 4.350460 6.093042 2.183873 2.825623 1.108384 4.187082 4.450942 5.054215 6.118677 7.057150 4.833483 6.436329 2.485194 3.292048 2.506849 0.000000 3.048438 2.710251 5.461185 2.125891 5.275219 2.291034 3.879248 4.556003 6.076882 2.191265 3.523001 1.109317 4.772068 3.063258 3.930857 4.807157 5.981914 4.032063 7.081345 2.491832 3.857098 3.739693 1.798533 0.000000 4.139446 6.639299 3.650937 5.020459 2.041627 7.187869 7.750056 4.672721 3.945986 3.535749 2.190893 4.745941 1.105519 5.760775 5.939618 7.475079 8.038460 6.396443 4.582792 3.850767 2.412791 2.595189 4.932982 5.668117 0.000000 2.830439 6.155259 2.821289 4.813289 2.140473 6.338231 7.521145 3.749812 2.644849 2.775256 2.203150 4.270673 1.108865 4.238398 4.285082 5.815739 6.390077 5.898594 4.321648 2.911797 2.657266 3.089265 4.738976 4.929016 1.798010 0.000000 2.470313 3.757201 5.486721 3.857734 5.865790 2.615399 5.237806 4.675349 5.524618 3.039524 4.529123 3.075037 5.285821 1.104385 2.214773 2.854480 4.289648 4.369752 7.307967 3.063797 4.849590 5.182847 3.967763 2.333424 6.277049 4.934387 0.000000 2.405413 4.650322 5.834851 4.887591 6.295826 3.705697 6.219540 5.420580 5.364206 3.888934 5.111402 4.380421 5.524701 1.105563 2.194386 2.818931 4.254191 4.537581 7.710011 4.016163 5.264247 6.010690 5.388317 3.903099 6.416186 4.851047 1.780057 0.000000 3.116354 5.865804 3.396648 5.199442 4.452868 5.013545 7.324415 2.524445 3.457551 3.132487 4.337440 3.947481 4.445651 2.184523 1.106723 2.178356 2.782228 6.400187 5.101672 2.350656 5.109361 4.923970 4.456789 3.633360 5.536579 4.029156 2.572096 3.110389 0.000000 3.026404 6.436257 3.930158 5.961673 4.981009 5.631637 8.016876 3.730620 3.199235 3.925740 4.901519 4.996515 4.691593 2.172998 1.107144 2.186814 2.796680 6.473495 5.663036 3.477219 5.458728 5.750049 5.725468 4.767087 5.656100 3.893252 3.115490 2.542915 1.770155 0.000000 4.602020 6.257598 5.879256 6.313403 6.964774 4.873935 7.600294 4.795361 5.799706 5.007140 6.460867 5.226109 6.840235 2.784847 2.186266 1.109069 2.182559 6.957095 7.453588 4.466366 7.052008 7.024983 5.811507 4.406010 7.921301 6.373329 2.634162 3.145462 2.537745 3.101274 0.000000 4.550938 6.808659 6.204605 6.967472 7.319282 5.520056 8.283569 5.528270 5.649054 5.547869 6.862026 6.069063 7.009922 2.783335 2.186346 1.109515 2.183006 7.037701 7.849076 5.156892 7.319914 7.636753 6.844137 5.390475 8.012957 6.294431 3.176167 2.592310 3.095356 2.543533 1.776585 0.000000 5.599567 8.112958 4.768618 7.640054 6.362396 6.970103 9.499569 3.783079 4.674498 5.672674 6.816742 6.319060 6.714461 4.247810 2.821175 2.195974 1.105950 8.750526 5.911667 4.766379 7.658477 7.288622 6.661135 5.808610 7.770623 6.247860 4.503200 4.810738 2.583432 3.147679 2.548126 3.107378 0.000000 6.406871 8.714157 6.389732 8.598909 7.933217 7.379325 10.103836 5.504689 6.021600 6.870863 8.128738 7.410011 8.091069 4.750538 3.531951 2.203699 1.105633 9.243842 7.600752 6.119944 8.841948 8.710803 7.899505 6.734577 9.138566 7.487940 4.984625 4.947969 3.800014 3.816316 2.528438 2.532499 1.789559 0.000000 5.564285 8.550787 5.176177 8.196728 6.760123 7.440615 10.060319 4.689465 4.496273 6.164540 7.208124 7.040885 6.897576 4.251367 2.827245 2.196964 1.106124 8.819374 6.414866 5.429043 7.915030 7.890688 7.588478 6.594285 7.874198 6.176744 4.844827 4.470422 3.142116 2.605609 3.107555 2.545373 1.784583 1.788776 0.000000 4.272876 2.429692 8.217863 2.946660 7.287957 3.774817 2.980981 8.109264 8.322547 4.678801 4.830679 4.247835 5.988097 5.441492 6.875266 7.955075 9.360732 1.098235 9.867175 5.748972 3.972739 5.317120 5.015957 4.592013 6.224624 6.032698 5.265307 5.472099 7.093822 7.202428 7.889090 8.000321 9.541241 10.154625 9.638849 0.000000 4.478927 2.442191 8.844899 3.825763 8.259852 3.135031 3.138776 8.559214 8.785567 5.316373 5.905400 4.831751 7.007349 5.064608 6.596849 7.390135 8.895853 1.098928 10.632225 6.247218 5.237733 6.517685 5.751634 4.756806 7.430894 6.834636 4.797803 4.807063 7.037393 7.004587 7.254938 7.235955 9.243692 9.545149 9.232107 1.829710 0.000000 2.744343 2.418466 7.092822 2.899268 6.507124 3.014860 3.745206 6.960948 6.990799 3.729349 4.253741 3.660310 5.227467 3.759130 5.217041 6.271337 7.684873 1.100840 8.877694 4.687302 3.636105 5.019813 4.681055 3.795476 5.690662 4.996235 3.757389 3.678689 5.592404 5.497766 6.316276 6.244944 7.963947 8.473333 7.912101 1.833538 1.844734 0.000000 6.655246 9.747081 2.436824 8.148942 2.865304 9.712465 10.974532 3.762319 3.012710 5.892141 5.355163 7.158259 4.124157 7.323595 6.520170 7.632952 7.329233 9.945760 1.097084 5.265265 6.230791 5.413467 7.051085 7.725589 4.342923 4.274044 7.907999 8.134039 5.785800 6.087879 8.204771 8.421238 6.706702 8.320749 6.981089 10.065461 10.916027 9.115062 0.000000 6.895699 9.910261 2.436984 8.446502 3.729181 9.600926 11.162803 3.075483 3.181342 6.096309 5.996725 7.227797 5.043379 7.093996 6.021130 6.842485 6.268409 10.348371 1.098595 5.208860 7.012255 6.039722 7.080371 7.566648 5.581517 5.094796 7.583464 7.956367 5.184024 5.727112 7.340727 7.732197 5.489425 7.149264 6.014161 10.628127 11.258368 9.522634 1.830823 0.000000 6.651048 9.203397 2.434304 7.546907 2.788555 9.140319 10.292172 3.024669 3.777124 5.450336 5.065980 6.431267 4.274049 7.180604 6.421182 7.458965 7.203359 9.737514 1.097606 4.698726 6.080105 4.826017 6.084198 6.964328 4.687960 4.717833 7.525163 8.145048 5.475945 6.296095 7.799121 8.397324 6.395851 8.149756 7.125248 9.867224 10.731316 9.033805 1.825282 1.828337 0.000000 C10H22O6S3 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 0 312.2983999999999 AuxInfo=1/0/N:17,19,18,16,15,11,13,14,12,10,8,9,6,7,5,4,1,3,2/E:(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:41SSSOOO1O1O1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;s1;s10;s4s10;s5s11;s1;s14;s15;s16;s2;s3;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3777590 0.1534105 0.1229666 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= 14535 NPrTT= 69840 LenC2= 12282 LenP2D= 35953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.60D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2037.09291946311 -2037.40862892695 -0.315709463848 -2036.07521028156 1.333418645392 -2037.11777924300 -1.042568961439 -2038.06905899712 -0.951279754116 -2038.07490833220 -0.005849335081 -2038.12775696871 -0.052848636511 -2038.18384086528 -0.056083896568 -2038.18427252696 -0.000431661681 -2038.18534313308 -0.001070606120 -2038.18541008877 -0.000066955693 -2038.18542354663 -0.000013457856 -2038.18582957863 -0.000406032008 -2038.18580720581 0.000022372820 -2038.18583103200 -0.000023826183 -2038.18583140807 -0.000000376075 -2038.18583160531 -0.000000197233 -2038.18583167887 -0.000000073564 -2038.18583168040 -0.000000001532 -2038.18583168093 -0.000000000527 -2038.18583168091 0.000000000015 -2038.18583168092 -0.000000000009 -2038.18583168 22 2.030996887672e+03 -8.983672577513e+03 2.828816090536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863146. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.29D+02 7.48D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 5.53D+02 3.83D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.06D+00 1.75D-01. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 7.72D-04 2.36D-03. 81 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 9.32D-08 4.07D-05. 9 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.28D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 8.81D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 585 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.133 -6.561 202.263 9.550 0.245 165.736 405.326 -24.186 447.780 -13.047 1.109 382.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3621S 2018-04-24T19:16:03.000+02:00 -88.32532 -88.31062 -88.07422 -18.81552 -18.79992 -18.79645 -18.79468 -18.78661 -18.78283 -9.97450 -9.96401 -9.95758 -9.95720 -9.93974 -9.91711 -9.91438 -9.88578 -9.88203 -9.87368 -7.91623 -7.90171 -7.67516 -5.93595 -5.93480 -5.93328 -5.92167 -5.91999 -5.91876 -5.69836 -5.69367 -5.68459 -1.00971 -0.99681 -0.92931 -0.91779 -0.90857 -0.89851 -0.75675 -0.74253 -0.72786 -0.71739 -0.68082 -0.66082 -0.62089 -0.61199 -0.59313 -0.56861 -0.54826 -0.51477 -0.50246 -0.48986 -0.47814 -0.46092 -0.45260 -0.44501 -0.43950 -0.43132 -0.43107 -0.42499 -0.41226 -0.41119 -0.40757 -0.39962 -0.39052 -0.38659 -0.37354 -0.36716 -0.35378 -0.35238 -0.34429 -0.33355 -0.31832 -0.30983 -0.30737 -0.29339 -0.28538 -0.27894 -0.27828 -0.27480 -0.27148 -0.26947 -0.26497 -0.26305 -0.26138 -0.25450 -0.25227 -0.25075 -0.24007 -0.19325 -0.13391 -0.12377 -0.07309 -0.06225 -0.02774 -0.01435 -0.00022 0.00491 0.01022 0.02232 0.05348 0.06836 0.08432 0.08523 0.09449 0.10273 0.10893 0.11987 0.12693 0.12848 0.13038 0.13247 0.13617 0.13811 0.14282 0.14635 0.15515 0.16597 0.17022 0.17593 0.18256 0.18784 0.19023 0.19351 0.19935 0.20324 0.21060 0.21610 0.21803 0.22199 0.22628 0.23191 0.23558 0.24261 0.24431 0.25156 0.26838 0.27519 0.28383 0.29161 0.29659 0.31164 0.31796 0.31986 0.33630 0.35025 0.35693 0.36186 0.37588 0.38930 0.39469 0.41113 0.42173 0.43009 0.45040 0.45605 0.45817 0.48144 0.48490 0.49099 0.49149 0.51638 0.53495 0.56212 0.56717 0.58910 0.60173 0.60491 0.61765 0.63093 0.64646 0.65134 0.67487 0.68214 0.69345 0.70107 0.71969 0.73590 0.73830 0.74285 0.77322 0.78079 0.78585 0.79722 0.80378 0.81737 0.82285 0.84569 0.87189 0.88594 0.89893 0.90474 0.93543 0.94673 0.96366 0.97900 0.98798 1.00377 1.01656 1.01924 1.02381 1.03674 1.04165 1.05449 1.06209 1.07361 1.08248 1.09190 1.11442 1.11781 1.13161 1.14997 1.17057 1.18299 1.19863 1.21302 1.23362 1.25087 1.26414 1.32215 1.34439 1.36600 1.37723 1.42325 1.44176 1.48166 1.63510 1.67425 5.02081 5.02612 5.03874 5.05157 5.07755 5.11003 5.18024 5.27408 5.30225 7.19847 7.22211 7.48358 22.44610 22.48528 22.50274 22.50517 22.54500 22.59755 22.62425 22.65580 22.66009 22.68966 41.37172 41.37940 41.38876 41.39849 41.46036 41.48233 191.41561 191.43809 191.72760 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 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 0.092370 1.066765 1.046869 -0.395991 -0.404870 -0.529599 -0.502560 -0.522434 -0.511088 -0.370427 -0.361363 -0.318740 -0.311621 -0.681804 -0.289776 -0.340433 -0.693203 -0.735542 -0.722737 0.294614 0.229592 0.231728 0.235930 0.269739 0.236555 0.260494 0.275346 0.242984 0.231131 0.215471 0.196056 0.189101 0.217874 0.212337 0.212574 0.283459 0.280334 0.304310 0.289845 0.283623 0.293085 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 S S S O O O O O O C C C C C C C C C C 0.092370 1.066765 1.046869 -0.395991 -0.404870 -0.529599 -0.502560 -0.522434 -0.511088 -0.075814 0.099957 0.186930 0.185429 -0.163474 0.156827 0.044725 -0.050418 0.132562 0.143815 0.00000 -1.89331234e+00 -1.05034566e+00 8.44970656e-01 2.44132664e+02 -6.56090865e+00 2.02262614e+02 9.54992190e+00 2.44639444e-01 1.65735700e+02 -5.6322 -2.4525 -0.0018 -0.0016 0.0017 7.8459 21.8528 26.4097 35.0220 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3251 26.1260 34.6884 42.3423 47.1384 55.4253 62.2713 68.2852 74.5535 91.7921 106.0451 123.7400 140.5632 157.6000 159.8118 170.6240 189.8368 197.3529 204.5585 219.7176 223.0665 232.2639 238.0961 243.7649 275.7627 279.4343 312.6630 319.1101 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