Gaussian 09 GINC-KIMIK2032 CBGUSER 000166363 EM64L-G09RevD.01 10-Sep-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 184.14919999999995 0 1 AuxInfo=1/0/N:12,13,14,15,9,8,7,10,5,6,3,11,2,4,1/E:(1,2)(3,4)/CRV:10.3,11.3,12.3,15.1/rA:37O1CC3CCC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s2;s6;s7s8;s6;s1s4s10;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4120.inp" -scrdir="/scratch/" chk=000166363.chk nprocshared=4 mem=7GB #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 000166363 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 11 3 7 12 13 5 6 5 11 14 15 16 17 8 10 9 18 19 9 20 21 22 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.2318 1.5383 1.5521 1.544 1.5443 1.5185 1.3523 1.541 1.5253 1.537 1.537 1.0988 1.0963 1.511 1.5072 1.5207 1.099 1.0973 1.5233 1.0975 1.0968 1.0961 1.0961 1.516 1.0956 1.0962 1.0955 1.0964 1.0965 1.0955 1.0961 1.0955 1.0963 1.0958 1.0949 1.0958 1.0962 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 12 2 2 5 5 5 5 11 11 14 3 3 3 4 4 16 3 3 8 2 2 2 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 6 6 6 11 11 24 1 1 4 2 2 2 26 26 27 2 2 2 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 12 13 12 13 13 5 6 6 11 14 15 14 15 15 4 16 17 16 17 17 8 10 10 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 24 25 24 25 25 4 10 10 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 111.3926 111.5886 109.1747 106.8084 109.2698 108.5282 117.0218 122.4557 120.517 107.567 111.718 109.1541 109.1626 110.5228 108.7185 115.2821 107.153 110.0299 109.5904 107.9178 106.5318 122.987 123.649 113.3622 112.2649 109.94 110.4462 108.4105 109.3935 106.1825 114.3513 108.1545 109.8528 109.1364 108.226 106.8624 110.4296 109.9955 110.3805 109.5231 109.9663 106.4656 113.9475 109.9082 109.1006 107.4945 107.5927 108.6544 122.4933 120.2231 117.1385 112.0981 111.2302 110.9695 107.6981 106.9512 107.6705 111.8197 111.0569 111.8754 106.9581 107.1904 107.6844 110.8502 111.06 112.4892 107.8631 106.8842 107.467 111.1919 111.3125 111.3091 107.7866 107.8633 107.1884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 7 7 12 12 13 13 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 2 2 2 6 6 6 2 2 5 5 11 11 11 14 14 14 15 15 15 5 5 14 14 15 15 5 5 5 11 11 11 15 15 15 5 5 5 11 11 11 14 14 14 3 3 3 10 10 10 3 3 3 8 8 8 2 2 2 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 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 10 10 10 10 10 10 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 6 5 6 5 6 9 18 19 9 18 19 9 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 16 17 4 16 17 8 10 8 10 3 16 17 3 16 17 3 16 17 1 10 1 10 1 10 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 20 21 9 20 21 11 24 25 11 24 25 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 1 4 1 4 1 4 165.1361 -14.0118 45.8603 -133.2876 -74.1013 106.7508 44.8211 -75.9467 167.2034 166.9036 46.1358 -70.7142 -75.8857 163.3465 46.4965 -65.1834 55.462 175.305 172.8575 -66.4971 53.3459 55.1582 175.8036 -64.3534 66.0913 -174.515 -54.1608 -171.8577 -52.4641 67.8902 -55.7379 63.6557 -175.99 158.1041 -79.6297 35.8053 -22.7305 99.5357 -145.0293 -2.2179 177.2563 178.6632 -1.8625 47.3486 -73.6021 170.7716 -72.4342 166.615 50.9888 167.2986 46.3478 -69.2784 131.8914 -52.4847 -106.7145 68.9095 12.8138 -171.5622 177.5902 -62.5161 57.9832 58.7509 178.6445 -60.8561 -61.8878 58.0058 178.5052 59.2286 179.4232 -61.061 177.3398 -62.4656 57.0502 -62.8644 57.3302 176.846 -12.3485 109.4604 -134.247 168.1282 -70.0628 46.2297 -1.7492 118.96 -122.0 177.7704 -61.5204 57.5197 -59.7357 179.2646 62.0742 61.9102 -59.0895 -176.2799 177.2874 56.2877 -60.9027 42.4912 163.7717 -79.5629 -78.7779 42.5026 159.168 165.2764 -73.4431 43.2223 -153.3887 30.8828 84.5624 -91.1662 -32.2947 151.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8616 LenP2D= 29048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.50D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00250 0.00274 0.00276 0.00283 0.00532 0.00549 0.00678 0.00981 0.01024 0.01203 0.02311 0.02870 0.03061 0.03435 0.04165 0.04271 0.04588 0.04784 0.04880 0.04882 0.05225 0.05267 0.05305 0.05357 0.05434 0.05435 0.05488 0.05496 0.05521 0.05558 0.05677 0.05892 0.06230 0.06897 0.07669 0.07759 0.07953 0.08374 0.09454 0.09499 0.09686 0.09962 0.10524 0.11390 0.12015 0.12783 0.13680 0.15355 0.15849 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16026 0.16035 0.16077 0.16091 0.16379 0.16403 0.18911 0.20840 0.22942 0.24676 0.25016 0.26557 0.27172 0.27807 0.28094 0.28340 0.28749 0.28875 0.28918 0.29203 0.29661 0.29926 0.30596 0.31106 0.32311 0.33626 0.33811 0.33870 0.33973 0.33988 0.34037 0.34080 0.34083 0.34096 0.34101 0.34106 0.34109 0.34116 0.34124 0.34147 0.34154 0.34172 0.34180 0.34235 0.34253 0.34346 0.36125 0.50101 0.86378 RFO step: Lambda=-1.21418900D-07. 1 2 3 0.00133695 0.00000131 0.00000000 0.00000099 0.00000036 0.00000036 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 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.38165 2.92029 2.94449 2.94332 2.94761 2.88589 2.58292 2.95123 2.90537 2.94793 2.91557 2.09894 2.09532 2.87788 2.87802 2.91151 2.09668 2.09370 2.91331 2.10119 2.09754 2.09121 2.09266 2.88640 2.10551 2.09490 2.08727 2.08982 2.09113 2.08900 2.09141 2.08719 2.08844 2.09030 2.08569 2.09015 2.08523 2.08694 1.93117 1.92497 1.91660 1.88178 1.91421 1.89446 2.03602 2.14060 2.10644 1.87940 1.91685 1.92581 1.88624 1.93568 1.91905 2.01376 1.91110 1.92144 1.89428 1.87347 1.84166 2.16030 2.13323 1.98946 1.96873 1.89898 1.89905 1.89706 1.93166 1.86528 1.96919 1.90222 1.90606 1.91606 1.92524 1.84050 1.91516 1.92739 1.92034 1.92302 1.91499 1.86236 2.02376 1.91105 1.93459 1.87275 1.88077 1.83011 2.14523 2.11412 2.02371 1.95693 1.93907 1.91601 1.88795 1.87705 1.88432 1.94833 1.92336 1.94324 1.87846 1.87863 1.88938 1.93634 1.90606 1.95189 1.88435 1.89955 1.88371 1.92282 1.93789 1.93939 1.89611 1.89583 1.87023 2.88944 -0.23581 0.80888 -2.31638 -1.27819 1.87974 0.78262 -1.32383 2.93312 2.88908 0.78263 -1.24361 -1.33435 2.84239 0.81614 -1.13308 0.98190 3.06487 3.03977 -1.12844 0.95453 0.96735 3.08233 -1.11789 0.96964 3.05601 -1.13039 3.09536 -1.10145 0.99533 -1.13597 0.95040 3.04718 2.74175 -1.39876 0.61846 -0.41584 1.72684 -2.53913 -0.02326 3.09591 3.13531 -0.02870 0.84805 -1.30354 2.99696 -1.20197 2.92963 0.94695 2.96292 0.81133 -1.17135 2.25468 -0.90346 -1.95874 1.16630 0.14599 -3.01216 3.08155 -1.12666 0.95712 1.03581 3.11077 -1.08863 -1.07928 0.99568 3.07946 1.02149 3.12287 -1.08051 3.10252 -1.07929 1.00051 -1.09549 1.00588 3.08568 -0.25686 1.87629 -2.40453 2.90549 -1.24454 0.75782 -0.01646 2.10490 -2.16760 3.10474 -1.05710 0.95360 -1.07483 3.08518 1.03382 1.03271 -1.09046 3.14137 3.07610 0.95292 -1.09843 0.77753 2.90332 -1.33436 -1.34783 0.77796 2.82347 2.91449 -1.24291 0.80261 -2.64011 0.51771 1.50143 -1.62393 -0.46107 2.69675 0.00004 -0.00002 0.00004 0.00000 0.00006 0.00004 0.00002 0.00005 0.00007 0.00000 0.00000 0.00001 0.00001 0.00005 0.00005 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00003 0.00001 0.00009 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 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-0.00084 -0.00096 -0.00100 -0.00086 -0.00098 0.00011 0.00004 0.00007 -0.00045 -0.00052 -0.00049 0.00018 -0.00009 0.00078 0.00050 0.00034 0.00038 0.00045 0.00024 0.00028 0.00035 0.00027 0.00031 0.00038 -0.00048 -0.00037 -0.00052 -0.00042 -0.00036 -0.00025 -0.00009 -0.00010 -0.00008 0.00004 0.00004 0.00006 -0.00014 -0.00015 -0.00013 -0.00004 -0.00005 -0.00008 -0.00026 -0.00027 -0.00029 0.00001 0.00001 -0.00002 -0.00102 -0.00123 -0.00108 -0.00076 -0.00097 -0.00083 -0.00047 -0.00058 -0.00060 -0.00073 -0.00084 -0.00085 -0.00009 -0.00012 -0.00013 0.00001 -0.00002 -0.00004 -0.00006 -0.00010 -0.00011 0.00094 0.00095 0.00095 0.00109 0.00110 0.00110 0.00103 0.00104 0.00104 0.00056 0.00045 0.00075 0.00064 0.00069 0.00058 0.00003 -0.00002 0.00017 0.00002 0.00017 0.00017 0.00003 0.00022 0.00020 -0.00004 0.00000 0.00003 0.00003 0.00012 0.00015 0.00007 0.00002 0.00005 0.00006 0.00005 0.00002 0.00009 0.00005 0.00021 0.00003 -0.00004 0.00004 0.00002 0.00007 0.00005 0.00003 0.00006 0.00007 0.00004 0.00003 0.00007 0.00004 0.00002 0.00009 -0.00001 -0.00009 0.00001 -0.00003 0.00002 -0.00013 0.00012 0.00002 -0.00018 0.00014 -0.00013 0.00035 -0.00013 -0.00004 0.00012 -0.00013 0.00001 -0.00006 -0.00002 0.00007 -0.00011 0.00009 0.00003 0.00003 0.00008 -0.00005 -0.00013 0.00012 -0.00005 -0.00017 -0.00001 0.00017 -0.00018 0.00015 0.00005 -0.00012 0.00011 0.00003 -0.00004 -0.00003 0.00006 -0.00023 -0.00018 0.00001 0.00008 0.00013 0.00023 0.00005 0.00009 -0.00014 0.00009 -0.00014 -0.00001 0.00003 0.00000 0.00004 0.00014 0.00004 0.00003 -0.00013 -0.00003 -0.00006 0.00012 0.00008 0.00015 -0.00008 -0.00014 -0.00014 -0.00005 0.00003 -0.00003 -0.00002 0.00005 0.00002 0.00136 0.00066 0.00129 0.00059 0.00133 0.00062 -0.00072 -0.00063 -0.00059 -0.00067 -0.00058 -0.00054 -0.00065 -0.00056 -0.00052 0.00026 0.00026 0.00022 0.00015 0.00015 0.00010 0.00016 0.00016 0.00011 0.00147 0.00143 0.00139 0.00151 0.00146 0.00142 0.00152 0.00148 0.00144 -0.00014 -0.00023 -0.00021 0.00055 0.00046 0.00048 0.00030 0.00091 -0.00043 0.00018 -0.00028 -0.00016 -0.00020 -0.00068 -0.00055 -0.00060 -0.00063 -0.00051 -0.00055 -0.00142 -0.00077 -0.00116 -0.00051 -0.00106 -0.00042 0.00019 0.00022 0.00019 0.00013 0.00015 0.00012 0.00009 0.00011 0.00008 0.00017 0.00013 0.00015 -0.00022 -0.00026 -0.00024 0.00011 0.00007 0.00009 -0.00116 -0.00151 -0.00136 -0.00173 -0.00208 -0.00193 -0.00122 -0.00141 -0.00123 -0.00067 -0.00086 -0.00067 -0.00011 -0.00005 -0.00020 -0.00008 -0.00002 -0.00017 -0.00014 -0.00008 -0.00024 0.00102 0.00105 0.00108 0.00128 0.00131 0.00134 0.00123 0.00126 0.00129 0.00216 0.00152 0.00248 0.00184 0.00211 0.00148 0.00003 -0.00006 0.00020 0.00006 0.00012 0.00014 0.00004 0.00030 0.00011 -0.00003 -0.00007 0.00006 -0.00001 0.00011 0.00013 0.00004 0.00002 0.00004 -0.00001 0.00005 -0.00003 0.00008 0.00007 0.00013 0.00003 -0.00005 0.00006 0.00001 0.00007 0.00003 0.00001 0.00007 0.00007 0.00001 0.00002 0.00007 0.00006 0.00002 0.00022 -0.00018 0.00000 0.00003 -0.00013 0.00006 -0.00018 0.00018 0.00000 -0.00037 0.00010 -0.00016 0.00054 -0.00008 -0.00003 0.00006 -0.00010 0.00013 -0.00009 -0.00002 0.00003 -0.00020 0.00006 0.00014 0.00004 0.00017 -0.00008 -0.00017 0.00014 -0.00010 -0.00034 0.00002 0.00029 -0.00027 0.00022 0.00011 -0.00018 0.00012 0.00007 0.00001 -0.00006 0.00005 -0.00027 -0.00031 0.00009 0.00010 0.00019 0.00025 0.00005 0.00011 -0.00015 0.00000 -0.00011 0.00000 0.00006 0.00001 0.00005 0.00031 -0.00001 -0.00005 -0.00009 -0.00008 -0.00009 0.00010 0.00005 0.00011 -0.00006 -0.00012 -0.00010 -0.00003 0.00005 0.00000 -0.00005 0.00006 -0.00003 0.00147 0.00134 0.00141 0.00128 0.00145 0.00132 -0.00146 -0.00138 -0.00132 -0.00153 -0.00145 -0.00139 -0.00151 -0.00143 -0.00137 0.00040 0.00040 0.00039 0.00022 0.00022 0.00021 0.00033 0.00032 0.00032 0.00034 0.00043 0.00028 0.00053 0.00062 0.00046 0.00053 0.00062 0.00046 -0.00003 -0.00019 -0.00015 0.00010 -0.00006 -0.00002 0.00048 0.00081 0.00035 0.00068 0.00005 0.00022 0.00025 -0.00044 -0.00027 -0.00024 -0.00036 -0.00020 -0.00017 -0.00189 -0.00114 -0.00168 -0.00093 -0.00142 -0.00067 0.00010 0.00012 0.00011 0.00017 0.00019 0.00018 -0.00005 -0.00003 -0.00005 0.00012 0.00008 0.00007 -0.00048 -0.00053 -0.00053 0.00012 0.00007 0.00007 -0.00218 -0.00274 -0.00244 -0.00249 -0.00305 -0.00275 -0.00170 -0.00199 -0.00183 -0.00139 -0.00169 -0.00153 -0.00019 -0.00016 -0.00034 -0.00007 -0.00004 -0.00021 -0.00021 -0.00018 -0.00035 0.00197 0.00200 0.00204 0.00237 0.00241 0.00244 0.00226 0.00230 0.00233 0.00271 0.00198 0.00322 0.00248 0.00280 0.00206 2.38167 2.92024 2.94469 2.94338 2.94773 2.88602 2.58296 2.95152 2.90548 2.94790 2.91550 2.09900 2.09531 2.87800 2.87815 2.91155 2.09671 2.09375 2.91329 2.10124 2.09751 2.09129 2.09273 2.88653 2.10554 2.09485 2.08733 2.08982 2.09119 2.08903 2.09142 2.08726 2.08851 2.09031 2.08571 2.09022 2.08529 2.08696 1.93138 1.92479 1.91660 1.88181 1.91408 1.89452 2.03584 2.14079 2.10644 1.87904 1.91695 1.92565 1.88678 1.93561 1.91901 2.01382 1.91100 1.92158 1.89419 1.87345 1.84169 2.16011 2.13329 1.98961 1.96877 1.89915 1.89896 1.89689 1.93179 1.86518 1.96886 1.90223 1.90635 1.91579 1.92546 1.84062 1.91498 1.92750 1.92041 1.92303 1.91494 1.86241 2.02349 1.91073 1.93468 1.87286 1.88096 1.83036 2.14528 2.11424 2.02356 1.95693 1.93896 1.91601 1.88801 1.87706 1.88437 1.94864 1.92335 1.94319 1.87838 1.87855 1.88929 1.93643 1.90611 1.95201 1.88429 1.89943 1.88361 1.92280 1.93794 1.93939 1.89606 1.89589 1.87020 2.89092 -0.23447 0.81029 -2.31510 -1.27674 1.88106 0.78117 -1.32521 2.93180 2.88755 0.78118 -1.24500 -1.33586 2.84095 0.81478 -1.13267 0.98230 3.06526 3.04000 -1.12822 0.95474 0.96768 3.08265 -1.11758 0.96998 3.05645 -1.13011 3.09589 -1.10084 0.99579 -1.13544 0.95102 3.04765 2.74172 -1.39895 0.61832 -0.41574 1.72677 -2.53914 -0.02278 3.09673 3.13566 -0.02802 0.84810 -1.30332 2.99721 -1.20240 2.92936 0.94671 2.96256 0.81114 -1.17151 2.25278 -0.90461 -1.96043 1.16537 0.14456 -3.01283 3.08165 -1.12654 0.95722 1.03598 3.11097 -1.08845 -1.07934 0.99565 3.07942 1.02162 3.12295 -1.08044 3.10203 -1.07982 0.99998 -1.09537 1.00596 3.08575 -0.25904 1.87355 -2.40698 2.90300 -1.24759 0.75507 -0.01815 2.10290 -2.16942 3.10334 -1.05879 0.95207 -1.07502 3.08502 1.03349 1.03265 -1.09050 3.14116 3.07589 0.95274 -1.09879 0.77949 2.90532 -1.33232 -1.34545 0.78037 2.82592 2.91676 -1.24061 0.80494 -2.63740 0.51969 1.50466 -1.62144 -0.45828 2.69881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.007229 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.816634e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 11 3 7 12 13 5 6 5 11 14 15 16 17 8 10 9 18 19 9 20 21 22 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.2603 1.5454 1.5582 1.5575 1.5598 1.5271 1.3668 1.5617 1.5375 1.56 1.5429 1.1107 1.1088 1.5229 1.523 1.5407 1.1095 1.1079 1.5417 1.1119 1.11 1.1066 1.1074 1.5274 1.1142 1.1086 1.1045 1.1059 1.1066 1.1055 1.1067 1.1045 1.1052 1.1061 1.1037 1.1061 1.1035 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 3 3 3 7 7 12 2 2 5 5 5 5 11 11 14 3 3 3 4 4 16 3 3 8 2 2 2 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 6 6 6 11 11 24 1 1 4 2 2 2 26 26 27 2 2 2 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 12 13 12 13 13 5 6 6 11 14 15 14 15 15 4 16 17 16 17 17 8 10 10 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 24 25 24 25 25 4 10 10 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 110.6477 110.2925 109.813 107.818 109.6759 108.5444 116.6555 122.6476 120.6902 107.6819 109.8274 110.3409 108.0736 110.9065 109.9532 115.3798 109.4981 110.0906 108.5344 107.3421 105.5195 123.7762 122.225 113.9877 112.7999 108.8034 108.8073 108.6935 110.6757 106.8725 112.8266 108.9891 109.2092 109.7823 110.3079 105.453 109.7306 110.4311 110.0276 110.1811 109.7211 106.7052 115.9529 109.4949 110.8438 107.3009 107.7601 104.8574 122.9127 121.1303 115.95 112.1239 111.1006 109.7793 108.1713 107.5469 107.9635 111.6312 110.2003 111.3396 107.6281 107.6377 108.2537 110.9438 109.2092 111.8353 107.9652 108.8364 107.9285 110.1696 111.0332 111.1188 108.6388 108.6231 107.1561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 7 7 12 12 13 13 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 2 2 2 6 6 6 2 2 5 5 11 11 11 14 14 14 15 15 15 5 5 14 14 15 15 5 5 5 11 11 11 15 15 15 5 5 5 11 11 11 14 14 14 3 3 3 10 10 10 3 3 3 8 8 8 2 2 2 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 24 24 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 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 10 10 10 10 10 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 5 6 5 6 5 6 9 18 19 9 18 19 9 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 16 17 4 16 17 8 10 8 10 3 16 17 3 16 17 3 16 17 1 10 1 10 1 10 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 20 21 9 20 21 11 24 25 11 24 25 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 1 4 1 4 1 165.5528 -13.5111 46.3453 -132.7186 -73.2347 107.7013 44.841 -75.8497 168.0552 165.5321 44.8414 -71.2538 -76.4525 162.8567 46.7616 -64.9205 56.2588 175.604 174.1661 -64.6547 54.6905 55.425 176.6043 -64.0505 55.5563 175.0967 -64.7665 177.3509 -63.1086 57.0282 -65.0864 54.4541 174.5908 157.0909 -80.143 35.4353 -23.8257 98.9404 -145.4813 -1.3328 177.3826 179.6401 -1.6445 48.5896 -74.6876 171.7133 -68.8676 167.8552 54.2561 169.7631 46.4859 -67.1132 129.1836 -51.7647 -112.2277 66.824 8.3645 -172.5838 176.56 -64.553 54.8388 59.3473 178.2343 -62.3739 -61.8385 57.0485 176.4403 58.5273 178.9273 -61.9088 177.7612 -61.8389 57.325 -62.7672 57.6328 176.7967 -14.717 107.5036 -137.7696 166.4724 -71.307 43.4198 -0.943 120.6016 -124.1942 177.8883 -60.5671 54.6371 -61.5834 176.7677 59.2336 59.1701 -62.4788 179.9871 176.2473 54.5984 -62.9357 44.5491 166.3477 -76.453 -77.2248 44.5739 161.7731 166.988 -71.2133 45.9859 -151.2672 29.6628 86.0259 -93.0441 -26.4176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,9,8,7,10,5,6,3,11,2,4,1/E:(1,2)(3,4)/CRV:10.3,11.3,12.3,15.1/rA:37O1CC3CCC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s2;s6;s7s8;s6;s1s4s10;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.567885 0.000000 4.049834 1.538257 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0.25935 0.51828 0.27781 0.51944 0.27491 0.51717 0.26082 0.51866 0.26550 0.51955 0.26794 0.52018 0.26347 0.51075 0.24272 0.51035 0.23456 0.51769 0.25978 0.51490 0.26198 0.51459 0.26559 0.51663 0.27384 0.51532 0.26379 0.51605 0.25282 0.51396 0.25562 0.51339 0.26454 0.51570 0.24421 0.51489 0.27800 0.51254 0.24917 0.51366 0.25932 -2.9640 -0.9491 -1.4039 3.4142 -103.0769 -90.6664 -92.6948 -5.7340 -5.5887 -1.7550 -7.5975 4.8130 2.7846 -5.7340 -5.5887 -1.7550 -40.5999 20.1392 9.4019 -1.2066 -14.6584 -16.8552 4.4429 7.7300 -1.0032 -7.1195 -2902.4140 -1171.8232 -516.6394 -43.6088 -57.0614 5.2788 14.0069 15.2912 3.1204 -681.1930 -558.6725 -281.9288 -19.5055 -7.6149 -2.7147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,9,8,7,10,5,6,3,11,2,4,1/E:(1,2)(3,4)/CRV:10.3,11.3,12.3,15.1/rA:37O1CC3CCC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s2;s6;s7s8;s6;s1s4s10;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.633137 0.000000 4.109952 1.545353 0.000000 2.461273 3.979880 2.610677 0.000000 3.548855 2.614915 1.527146 1.561722 0.000000 3.704963 2.556418 1.366820 2.951992 2.516168 0.000000 6.396985 1.558156 2.552277 5.159588 3.945992 2.865018 0.000000 4.940629 3.047506 2.549887 4.450580 3.950877 1.522910 2.520760 0.000000 6.241876 2.581124 2.913149 5.269540 4.431472 2.552956 1.540705 1.541656 0.000000 2.431422 3.972186 2.531348 2.598453 2.958731 1.522982 4.371877 2.554322 3.912551 0.000000 1.260314 4.469286 2.928410 1.537453 2.502260 2.586220 5.280040 3.942147 5.131116 1.527416 0.000000 6.154298 1.557536 2.546282 4.542261 2.986743 3.702492 2.517737 4.316498 3.901416 4.944532 5.142863 0.000000 6.456834 1.559810 2.540705 4.411906 3.236330 3.522647 2.549021 3.959847 3.222056 4.839041 5.225584 2.530663 0.000000 3.439407 4.373965 3.183486 1.559980 2.554449 3.386274 5.499036 4.664410 5.337872 3.117276 2.507080 5.264821 4.320635 0.000000 2.804965 5.156010 3.937221 1.542853 2.548428 4.420596 6.460389 5.937373 6.739680 3.935361 2.537139 5.361516 5.528492 2.540985 0.000000 3.623046 3.036893 2.167525 2.185277 1.110711 3.097878 4.286577 4.477257 4.989780 3.445392 2.848290 2.881169 3.926265 3.500997 2.666784 0.000000 4.470258 2.723058 2.173688 2.168116 1.108797 3.357410 4.240050 4.673354 4.862671 3.941738 3.449647 2.947086 2.850074 2.705934 2.814214 1.766961 0.000000 6.370778 2.184798 2.916635 5.455165 4.223437 3.103013 1.109517 2.736413 2.168081 4.479025 5.383511 2.610894 3.488093 6.053548 6.672874 4.303043 4.682416 0.000000 7.463126 2.183684 3.494511 6.067940 4.778234 3.930969 1.107938 3.492331 2.192422 5.448790 6.323121 2.832049 2.665121 6.303758 7.319909 5.110694 4.872390 1.781049 0.000000 5.094959 3.644434 3.179405 5.023490 4.503788 2.158138 2.910547 1.111902 2.184799 2.893638 4.284474 4.642159 4.798166 5.479733 6.416762 4.797425 5.341673 2.689426 3.872773 0.000000 5.089615 3.967344 3.341382 4.797182 4.609438 2.159542 3.480894 1.109969 2.190097 2.683743 4.162376 5.336378 4.620837 4.742619 6.312313 5.256886 5.315807 3.797778 4.345234 1.768063 0.000000 7.097585 3.538084 3.969555 6.322184 5.495978 3.493407 2.188316 2.185962 1.106619 4.730955 6.055549 4.695016 4.154674 6.394419 7.794928 5.981425 5.947941 2.526471 2.505687 2.431895 2.606909 0.000000 6.544189 2.825981 3.181061 5.315229 4.586488 2.941448 2.183738 2.180638 1.107389 4.227515 5.364508 4.298375 2.899851 5.068502 6.804007 5.333187 4.838210 3.090660 2.552836 3.083016 2.440268 1.776352 0.000000 2.904850 4.604287 3.249646 3.099616 3.711515 2.166440 4.914757 2.814731 4.151299 1.114187 2.141640 5.767058 5.215854 3.089852 4.442356 4.377408 4.551733 5.176452 5.933457 3.315291 2.492347 4.908140 4.250481 0.000000 2.564051 4.610925 3.280185 3.479051 3.769001 2.179426 4.765621 2.788346 4.280865 1.108573 2.143578 5.447589 5.676065 4.172828 4.631789 4.001510 4.828094 4.636538 5.867352 2.693148 2.909857 4.916120 4.797883 1.761753 0.000000 6.079957 2.222997 2.861460 4.249187 2.723308 4.175763 3.503060 5.058735 4.771689 5.232890 5.117852 1.104534 2.759602 4.996058 4.808189 2.539131 2.384166 3.682594 3.804283 5.467297 6.011655 5.656256 5.024743 6.052143 5.837283 0.000000 5.886810 2.211127 2.777087 4.676978 3.196599 3.713577 2.805617 4.310893 4.141189 4.816850 5.018085 1.105883 3.508357 5.650824 5.430989 2.775576 3.463051 2.447177 3.293190 4.378267 5.391087 4.838262 4.769505 5.765903 5.111611 1.790205 0.000000 7.249423 2.194746 3.505085 5.603839 4.050837 4.581410 2.702120 4.938778 4.210264 5.923186 6.221222 1.106576 2.796272 6.211620 6.413524 3.969312 3.876630 2.811532 2.569668 5.237361 5.958100 4.836255 4.569987 6.694836 6.400002 1.783673 1.789502 0.000000 6.266581 2.219524 2.772247 3.987070 2.910690 3.911644 3.525690 4.668888 4.180446 5.007837 5.076591 2.832459 1.105451 3.833121 4.895213 3.639363 2.194066 4.358338 3.720511 5.527581 5.275877 5.176408 3.825884 5.385358 5.938719 2.611789 3.830017 3.239615 0.000000 7.504051 2.202278 3.504516 5.459438 4.192002 4.479184 2.817267 4.715487 3.695950 5.867182 6.286405 2.723341 1.106725 5.393568 6.490472 4.735033 3.717603 3.721312 2.481611 5.468052 5.414999 4.437618 3.388360 6.264251 6.641161 3.005458 3.769219 2.531013 1.785458 0.000000 6.539875 2.215117 2.841604 4.592235 3.705691 3.456744 2.783893 3.671961 2.899232 4.714104 5.280058 3.507269 1.104491 4.185024 5.854451 4.568757 3.440723 3.848574 2.929108 4.651996 4.099973 3.803511 2.235598 4.860957 5.594194 3.811225 4.382464 3.782426 1.783764 1.791785 0.000000 3.361063 5.429248 4.158965 2.210750 3.524891 4.123171 6.469305 5.327981 6.155083 3.487793 2.752807 6.334489 5.388047 1.105155 2.813105 4.359898 3.745657 6.990992 7.308302 6.095147 5.225997 7.163089 5.867917 3.222110 4.442044 6.061608 6.655215 7.300443 4.906445 6.461338 5.158853 0.000000 4.365358 4.526555 3.620082 2.189190 2.819758 4.138946 5.808366 5.393467 5.819539 4.124404 3.470392 5.285300 4.162145 1.106138 2.747892 3.751307 2.513628 6.453733 6.474822 6.267583 5.548737 6.903171 5.441016 4.149066 5.191600 4.844196 5.828968 6.148560 3.439930 5.144716 4.109039 1.788579 0.000000 3.885311 3.926976 2.837494 2.220916 2.779473 2.830049 4.845424 3.877416 4.473096 2.812906 2.790570 5.084290 3.808798 1.103700 3.514777 3.839532 2.993582 5.499419 5.628015 4.803954 3.850387 5.495902 4.101173 2.598564 3.913647 5.020564 5.527500 5.954642 3.556283 4.892935 3.446513 1.796431 1.786986 0.000000 3.901522 5.237319 4.260707 2.186450 2.778709 4.995015 6.676889 6.497674 7.091115 4.765581 3.497958 5.319579 5.365932 2.805261 1.106060 2.938351 2.592655 6.984162 7.416076 7.068733 6.921222 8.179643 7.056762 5.240441 5.555881 4.587373 5.551509 6.288434 4.558915 6.240086 5.771757 3.201449 2.554130 3.801839 0.000000 2.738662 6.093972 4.783015 2.195465 3.518516 5.048320 7.334443 6.521200 7.446478 4.283585 2.813371 6.418292 6.407196 2.775059 1.103454 3.712982 3.806031 7.565343 8.227928 7.001743 6.739003 8.484175 7.459341 4.590058 4.928804 5.896268 6.476322 7.476185 5.770876 7.408792 6.604518 2.593463 3.066687 3.813166 1.794748 0.000000 2.776764 5.372515 4.191835 2.197234 2.820154 4.680523 6.620920 6.184243 7.033186 4.185026 2.779126 5.331094 5.983825 3.513428 1.104363 2.484602 3.239713 6.655784 7.504017 6.491197 6.671225 8.044323 7.257791 4.883148 4.665984 4.785558 5.197759 6.393454 5.427157 6.888197 6.437222 3.813805 3.783625 4.381883 1.795308 1.776556 0.000000 0.9714978 0.4475569 0.3691821 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8601 LenP2D= 28958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.10D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.639795096900 -620.792005296193 -0.152210199293 -620.975202630006 -0.183197333813 -620.288405108945 0.686797521061 -620.972384451463 -0.683979342518 -621.052578383327 -0.080193931864 -621.052797703753 -0.000219320426 -621.052887449472 -0.000089745719 -621.052891052186 -0.000003602713 -621.053013722544 -0.000122670359 -621.053014084534 -0.000000361989 -621.053014078469 0.000000006065 -621.053014368744 -0.000000290275 -621.053014385089 -0.000000016345 -621.053014386413 -0.000000001324 -621.053014386644 -0.000000000232 -621.053014386678 -0.000000000033 -621.053014387 17 6.184379570360e+02 -3.603503333407e+03 1.283909750714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16612410e+00 -3.73393714e-01 -5.52325459e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035554366 0.011387796 0.020627305 -0.006092365 0.000821915 0.000981672 -0.001983151 -0.008346338 0.000929259 0.003763071 -0.008335881 0.007041890 -0.008430219 0.003004411 -0.000486439 -0.007372325 0.008303466 -0.006244261 0.002245585 0.000617249 -0.000715911 -0.000444903 -0.000399130 0.000326670 -0.002506681 0.001610255 -0.001336055 -0.004700457 -0.014290764 0.005959257 -0.018124745 -0.003523440 -0.019287670 0.004585877 -0.001749422 0.001503759 0.000368309 -0.001484114 -0.003947151 -0.002527583 0.006516878 -0.005998640 0.003233932 0.001381369 0.001434609 0.003619136 -0.004284459 0.006387730 -0.001483162 -0.007036981 -0.002476346 0.001844472 0.000716998 0.007004454 -0.004585058 -0.006122916 -0.000955636 -0.000143415 0.007140773 0.006316092 0.004890920 0.006973739 -0.003618644 -0.005453713 0.004892003 0.000125421 -0.000068243 -0.002505446 -0.006771101 0.002076570 0.007749654 -0.006667425 0.002769065 0.008290845 0.001757379 0.004254829 -0.005031385 -0.000630520 0.001076272 0.002949234 0.005558811 -0.006368503 -0.000954651 -0.001050802 0.004916198 -0.004907776 -0.000401020 -0.006562826 -0.002369336 0.001019816 0.000616828 0.004274873 -0.004285313 0.006222300 0.001096764 -0.001296441 -0.000560362 -0.006554144 -0.000400157 -0.006481362 0.002977163 -0.001653754 -0.002893894 -0.005809677 -0.003008174 0.004204452 0.002331492 -0.001211467 0.000540784 0.000668984 0.005468804 0.035554366 0.006482319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.060136756208 -621.060148571562 -0.000011815354 -621.060148498674 0.000000072888 -621.060148609633 -0.000000110959 -621.060148627173 -0.000000017540 -621.060148628683 -0.000000001510 -621.060148628699 -0.000000000017 -621.060148628709 -0.000000000010 -621.060148629 8 6.177005675804e+02 -3.585867458302e+03 1.275535264674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 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 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 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85914 0.97754 0.86049 1.09287 1.29811 0.97616 0.26748 0.40427 0.32135 1.17438 0.81391 0.72183 0.54649 0.85579 0.86011 0.84926 0.03683 -0.01731 -0.04216 1.17441 0.81377 0.74038 0.48338 0.87721 0.90759 0.77711 -0.08508 -0.11901 0.21956 1.17436 0.81389 0.72389 0.52001 0.87028 0.85731 0.85272 -0.02032 0.03243 -0.03480 1.17427 0.81405 0.71776 0.70450 0.85655 0.89874 0.91665 0.06338 0.20151 0.22165 1.17439 0.81387 0.74041 0.46072 0.86909 0.91282 0.78777 -0.10272 -0.07203 0.21010 1.17431 0.81416 0.72189 0.65048 0.88611 0.86928 0.89876 0.17940 0.07875 0.15985 1.17426 0.81417 0.72201 0.65033 0.87136 0.89184 0.91181 0.06921 0.17271 0.22805 1.17428 0.81422 0.72068 0.63888 0.87809 0.88180 0.90081 0.13960 0.13365 0.17546 1.17421 0.81407 0.72130 0.69660 0.87521 0.90183 0.92643 0.08724 0.20411 0.23605 1.17471 0.81371 0.79261 0.38259 0.83611 0.90964 0.68133 0.06355 0.07311 0.15614 1.17427 0.81422 0.72434 0.71993 0.91843 0.89646 0.88481 0.22252 0.21280 0.18571 1.17427 0.81424 0.72468 0.70664 0.91382 0.90531 0.87833 0.23069 0.22877 0.16742 1.17426 0.81426 0.72314 0.71954 0.93140 0.92550 0.84552 0.23846 0.23679 0.13106 1.17424 0.81427 0.72396 0.71545 0.89455 0.89182 0.92235 0.17555 0.19593 0.23678 0.51072 0.25700 0.51335 0.27271 0.51364 0.28782 0.51486 0.28712 0.51091 0.26918 0.51319 0.27570 0.51472 0.27692 0.51495 0.27899 0.50320 0.25940 0.50528 0.24094 0.51385 0.26444 0.51096 0.26853 0.51087 0.27479 0.51291 0.27781 0.51110 0.27321 0.51269 0.26195 0.51054 0.26315 0.50968 0.27444 0.51163 0.24818 0.51074 0.28793 0.50931 0.25591 0.50980 0.26410 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.189957 0.200865 0.210673 0.210246 -0.569041 0.205563 -0.432982 -0.505728 -0.457460 -0.637056 0.116506 -0.753493 -0.744163 -0.739923 -0.744905 0.232281 0.213941 0.198544 0.198014 0.219904 0.211109 0.208361 0.206057 0.237403 0.253771 0.221706 0.220504 0.214344 0.209279 0.215689 0.225362 0.226314 0.215875 0.240192 0.201323 0.234778 0.226102 0.00000 -1.21898625e+00 -3.70162667e-01 -5.77455785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0984 -0.9409 -1.4677 3.5552 -103.7559 -90.4146 -93.5393 -5.7338 -5.8983 -1.9882 -7.8526 5.4887 2.3640 -5.7338 -5.8983 -1.9882 -42.7716 21.6802 8.4596 -1.5490 -15.0178 -18.8773 3.1405 7.1688 -1.2666 -7.6923 -2942.9804 -1191.3447 -530.3529 -43.8153 -75.6445 7.4971 13.0474 2.1420 1.9936 -688.1527 -569.0431 -289.3770 -22.8324 -11.9061 -4.3297 0 -621.0601486 6.826E-9 2.438E-5 -5.8382434,4.0806921,1.7575513,-4.2629127,-4.3852662,-1.4781727 C01 [X(C14H22O1)] -1.2189863 -0.3701627 -0.5774558 @ 0.000024877 0.000001406 0.000044502 0.000028965 -0.000008280 0.000049782 -0.000075100 0.000028734 -0.000005156 0.000002333 -0.000021739 -0.000102447 0.000001081 -0.000044185 0.000035991 0.000009341 -0.000049150 0.000009760 -0.000009375 0.000013838 0.000017173 0.000004241 0.000031235 -0.000018755 -0.000015457 -0.000008969 0.000007587 -0.000000134 0.000101722 0.000002350 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0.000007082 0.000004851 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,9,8,7,10,5,6,3,11,2,4,1/E:(1,2)(3,4)/CRV:10.3,11.3,12.3,15.1/rA:37O1CC3CCC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s2;s6;s7s8;s6;s1s4s10;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000166363 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:12,13,14,15,9,8,7,10,5,6,3,11,2,4,1/E:(1,2)(3,4)/CRV:10.3,11.3,12.3,15.1/rA:37O1CC3CCC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s2;s6;s7s8;s6;s1s4s10;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4700.inp" -scrdir="/scratch/" chk=000166363-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 000166363 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000152 0.000035 0.026705 0.006768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.772279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1071.5714904783 194 448 194 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 37 37 37 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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,9,8,7,10,5,6,3,11,2,4,1/E:(1,2)(3,4)/CRV:10.3,11.3,12.3,15.1/rA:37O1CC3CCC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s2;s6;s7s8;s6;s1s4s10;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.633137 0.000000 4.109953 1.545352 0.000000 2.461273 3.979880 2.610677 0.000000 3.548855 2.614915 1.527146 1.561722 0.000000 3.704963 2.556418 1.366820 2.951992 2.516168 0.000000 6.396985 1.558157 2.552277 5.159588 3.945992 2.865018 0.000000 4.940629 3.047507 2.549887 4.450580 3.950877 1.522910 2.520760 0.000000 6.241876 2.581125 2.913149 5.269540 4.431472 2.552956 1.540705 1.541657 0.000000 2.431423 3.972186 2.531348 2.598454 2.958732 1.522982 4.371876 2.554321 3.912551 0.000000 1.260313 4.469286 2.928410 1.537453 2.502260 2.586220 5.280040 3.942147 5.131115 1.527416 0.000000 6.154297 1.557536 2.546282 4.542261 2.986743 3.702492 2.517737 4.316499 3.901416 4.944532 5.142863 0.000000 6.456834 1.559810 2.540704 4.411906 3.236329 3.522647 2.549021 3.959847 3.222056 4.839040 5.225583 2.530663 0.000000 3.439407 4.373965 3.183486 1.559980 2.554449 3.386274 5.499035 4.664410 5.337872 3.117276 2.507081 5.264820 4.320635 0.000000 2.804965 5.156010 3.937221 1.542853 2.548428 4.420596 6.460389 5.937373 6.739680 3.935361 2.537139 5.361516 5.528492 2.540985 0.000000 3.623045 3.036893 2.167525 2.185276 1.110710 3.097878 4.286578 4.477257 4.989780 3.445392 2.848290 2.881169 3.926265 3.500997 2.666784 0.000000 4.470258 2.723058 2.173687 2.168115 1.108797 3.357409 4.240050 4.673354 4.862671 3.941738 3.449647 2.947085 2.850073 2.705934 2.814214 1.766961 0.000000 6.370778 2.184798 2.916634 5.455164 4.223437 3.103013 1.109517 2.736413 2.168080 4.479025 5.383511 2.610894 3.488093 6.053548 6.672874 4.303043 4.682415 0.000000 7.463126 2.183685 3.494511 6.067940 4.778234 3.930969 1.107938 3.492332 2.192422 5.448790 6.323121 2.832049 2.665121 6.303758 7.319909 5.110695 4.872390 1.781049 0.000000 5.094960 3.644434 3.179405 5.023491 4.503788 2.158139 2.910547 1.111902 2.184798 2.893638 4.284474 4.642159 4.798166 5.479733 6.416762 4.797426 5.341673 2.689427 3.872773 0.000000 5.089615 3.967344 3.341382 4.797182 4.609438 2.159542 3.480893 1.109969 2.190097 2.683742 4.162376 5.336378 4.620837 4.742619 6.312313 5.256886 5.315807 3.797778 4.345234 1.768062 0.000000 7.097585 3.538085 3.969555 6.322183 5.495978 3.493408 2.188316 2.185962 1.106619 4.730955 6.055549 4.695016 4.154673 6.394419 7.794928 5.981425 5.947940 2.526471 2.505687 2.431895 2.606909 0.000000 6.544190 2.825982 3.181061 5.315229 4.586488 2.941448 2.183738 2.180639 1.107389 4.227515 5.364509 4.298376 2.899851 5.068502 6.804007 5.333188 4.838210 3.090660 2.552836 3.083017 2.440269 1.776351 0.000000 2.904850 4.604287 3.249646 3.099616 3.711515 2.166441 4.914757 2.814730 4.151299 1.114187 2.141641 5.767058 5.215853 3.089852 4.442356 4.377408 4.551732 5.176452 5.933457 3.315291 2.492347 4.908139 4.250481 0.000000 2.564050 4.610925 3.280185 3.479051 3.769001 2.179426 4.765621 2.788345 4.280864 1.108574 2.143578 5.447589 5.676065 4.172828 4.631789 4.001509 4.828094 4.636538 5.867352 2.693149 2.909857 4.916120 4.797883 1.761754 0.000000 6.079957 2.222997 2.861460 4.249186 2.723308 4.175762 3.503061 5.058736 4.771689 5.232890 5.117852 1.104534 2.759602 4.996058 4.808189 2.539131 2.384166 3.682594 3.804283 5.467298 6.011655 5.656256 5.024743 6.052143 5.837283 0.000000 5.886810 2.211127 2.777087 4.676978 3.196599 3.713577 2.805618 4.310894 4.141189 4.816850 5.018085 1.105883 3.508357 5.650824 5.430989 2.775577 3.463051 2.447177 3.293190 4.378267 5.391087 4.838263 4.769506 5.765903 5.111611 1.790205 0.000000 7.249423 2.194745 3.505085 5.603839 4.050837 4.581410 2.702121 4.938778 4.210264 5.923186 6.221223 1.106576 2.796272 6.211620 6.413524 3.969312 3.876630 2.811532 2.569667 5.237362 5.958101 4.836255 4.569987 6.694836 6.400002 1.783673 1.789503 0.000000 6.266581 2.219524 2.772247 3.987070 2.910690 3.911644 3.525690 4.668888 4.180446 5.007838 5.076592 2.832459 1.105451 3.833122 4.895214 3.639364 2.194066 4.358337 3.720511 5.527582 5.275877 5.176408 3.825885 5.385358 5.938719 2.611789 3.830017 3.239615 0.000000 7.504051 2.202278 3.504515 5.459437 4.192001 4.479184 2.817267 4.715487 3.695950 5.867182 6.286405 2.723341 1.106725 5.393568 6.490471 4.735033 3.717602 3.721311 2.481612 5.468052 5.414999 4.437618 3.388360 6.264250 6.641160 3.005458 3.769219 2.531013 1.785457 0.000000 6.539875 2.215117 2.841603 4.592234 3.705691 3.456744 2.783893 3.671961 2.899232 4.714104 5.280058 3.507269 1.104491 4.185024 5.854450 4.568756 3.440721 3.848573 2.929108 4.651996 4.099974 3.803511 2.235599 4.860956 5.594194 3.811224 4.382464 3.782425 1.783764 1.791784 0.000000 3.361063 5.429248 4.158965 2.210751 3.524891 4.123171 6.469305 5.327982 6.155083 3.487793 2.752807 6.334489 5.388046 1.105155 2.813105 4.359898 3.745657 6.990992 7.308302 6.095148 5.225997 7.163089 5.867918 3.222110 4.442045 6.061608 6.655215 7.300444 4.906446 6.461337 5.158852 0.000000 4.365358 4.526555 3.620082 2.189191 2.819759 4.138945 5.808366 5.393466 5.819539 4.124404 3.470393 5.285300 4.162145 1.106138 2.747892 3.751307 2.513628 6.453733 6.474822 6.267583 5.548737 6.903170 5.441016 4.149066 5.191600 4.844196 5.828968 6.148561 3.439931 5.144716 4.109038 1.788579 0.000000 3.885311 3.926977 2.837495 2.220916 2.779473 2.830050 4.845424 3.877416 4.473097 2.812906 2.790570 5.084291 3.808798 1.103699 3.514777 3.839532 2.993581 5.499419 5.628015 4.803954 3.850387 5.495902 4.101174 2.598564 3.913648 5.020565 5.527500 5.954642 3.556284 4.892935 3.446514 1.796430 1.786985 0.000000 3.901521 5.237318 4.260707 2.186449 2.778709 4.995015 6.676890 6.497674 7.091115 4.765581 3.497958 5.319579 5.365932 2.805261 1.106059 2.938351 2.592656 6.984162 7.416076 7.068733 6.921222 8.179643 7.056762 5.240441 5.555880 4.587373 5.551509 6.288435 4.558916 6.240086 5.771757 3.201449 2.554130 3.801839 0.000000 2.738662 6.093972 4.783016 2.195466 3.518516 5.048321 7.334443 6.521200 7.446479 4.283586 2.813371 6.418292 6.407196 2.775059 1.103455 3.712982 3.806032 7.565343 8.227929 7.001744 6.739003 8.484175 7.459342 4.590059 4.928804 5.896268 6.476323 7.476186 5.770877 7.408792 6.604517 2.593463 3.066688 3.813166 1.794747 0.000000 2.776764 5.372515 4.191835 2.197233 2.820154 4.680523 6.620920 6.184243 7.033186 4.185027 2.779126 5.331093 5.983824 3.513428 1.104364 2.484601 3.239714 6.655784 7.504017 6.491198 6.671225 8.044323 7.257791 4.883148 4.665984 4.785557 5.197758 6.393454 5.427157 6.888196 6.437221 3.813806 3.783626 4.381883 1.795308 1.776557 0.000000 C14H22O 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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,9,8,7,10,5,6,3,11,2,4,1/E:(1,2)(3,4)/CRV:10.3,11.3,12.3,15.1/rA:37O1CC3CCC3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s2;s6;s7s8;s6;s1s4s10;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9714977 0.4475569 0.3691821 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= 9045 NPrTT= 44932 LenC2= 8601 LenP2D= 28958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.10D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.666350263271 -620.809464502757 -0.143114239486 -620.960297933205 -0.150833430448 -620.025764612391 0.934533320814 -620.947056455103 -0.921291842712 -621.059826194791 -0.112769739687 -621.059911348581 -0.000085153790 -621.060031374725 -0.000120026145 -621.060038279001 -0.000006904276 -621.060161977763 -0.000123698762 -621.060162316928 -0.000000339165 -621.060162451017 -0.000000134089 -621.060162827558 -0.000000376542 -621.060162861642 -0.000000034083 -621.060162863335 -0.000000001693 -621.060162863909 -0.000000000574 -621.060162863901 0.000000000008 -621.060162863923 -0.000000000022 -621.060162864 18 6.177004853783e+02 -3.585867444544e+03 1.275535305823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616119. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.01D+02 8.47D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 5.80D+01 3.10D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.08D-01 3.84D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 1.86D-05 3.06D-04. 48 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 1.32D-09 2.83D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 5.49D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.769 -1.229 153.912 3.568 0.513 120.044 245.872 -13.755 276.633 14.681 -1.507 209.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2682.800S 2017-09-10T09:43:25.000+02:00 -18.74903 -9.98014 -9.91927 -9.91623 -9.90413 -9.90349 -9.90092 -9.90030 -9.89684 -9.89236 -9.88998 -9.88918 -9.88366 -9.88296 -9.87770 -0.94457 -0.77998 -0.74467 -0.71700 -0.68873 -0.65402 -0.61982 -0.61701 -0.61475 -0.59551 -0.54693 -0.53241 -0.51277 -0.45723 -0.43021 -0.42645 -0.41816 -0.41296 -0.39452 -0.39146 -0.38440 -0.37608 -0.36887 -0.36083 -0.35846 -0.34842 -0.34411 -0.33288 -0.32853 -0.32317 -0.31529 -0.31192 -0.31011 -0.30380 -0.30175 -0.29788 -0.28660 -0.27659 -0.26536 -0.25347 -0.19871 -0.18879 -0.05915 -0.00929 0.06811 0.07914 0.08371 0.09418 0.10669 0.11458 0.11546 0.11839 0.12060 0.12664 0.13426 0.14139 0.14604 0.14664 0.14849 0.15158 0.15772 0.16066 0.16511 0.17720 0.18101 0.18578 0.18859 0.19581 0.20048 0.20396 0.21003 0.21296 0.21767 0.22228 0.23090 0.23653 0.24112 0.24663 0.25528 0.25668 0.27121 0.28443 0.28646 0.29292 0.30599 0.31323 0.32485 0.32991 0.33949 0.35010 0.35368 0.35942 0.36369 0.37507 0.37796 0.39376 0.40133 0.40668 0.41422 0.41895 0.42218 0.44667 0.45725 0.46784 0.47293 0.49097 0.49759 0.50661 0.51521 0.52141 0.52662 0.53524 0.55250 0.58152 0.59420 0.59917 0.61425 0.62301 0.64706 0.66492 0.68841 0.74704 0.76729 0.78850 0.80753 0.85277 0.85892 0.87696 0.90255 0.91265 0.92773 0.94832 0.95206 0.95958 0.98219 0.98774 1.00687 1.03546 1.05623 1.07845 1.09206 1.09766 1.11737 1.12408 1.12986 1.13637 1.14514 1.16116 1.16410 1.17513 1.18786 1.19992 1.21997 1.24558 1.26430 1.30408 1.31407 1.32648 1.34413 1.41260 1.45700 1.47328 1.49974 1.68850 22.40063 22.51893 22.58336 22.59125 22.59385 22.64352 22.64680 22.65872 22.66952 22.68650 22.69359 22.71873 22.72945 22.81289 41.55020 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.189971 0.200822 0.210576 0.210191 -0.568996 0.205623 -0.432921 -0.505703 -0.457529 -0.637086 0.116577 -0.753538 -0.744173 -0.739919 -0.744883 0.232275 0.213948 0.198542 0.198011 0.219900 0.211108 0.208371 0.206075 0.237408 0.253776 0.221713 0.220512 0.214355 0.209285 0.215693 0.225368 0.226318 0.215879 0.240199 0.201321 0.234775 0.226097 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 O C C C C C C C C C C C C C C -0.189971 0.200822 0.210576 0.210191 -0.122773 0.205623 -0.036368 -0.074695 -0.043083 -0.145901 0.116577 -0.096958 -0.093827 -0.057524 -0.082689 0.00000 1.21569489e+00 -3.82033030e-01 5.76899819e-01 1.62769401e+02 -1.22877942e+00 1.53911884e+02 3.56846102e+00 5.13069084e-01 1.20043758e+02 -15.1196 -5.5749 -0.0008 -0.0004 0.0003 7.8384 52.4017 57.2672 104.6136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.2831 57.1807 104.5707 123.9057 178.9436 184.2811 203.6504 215.9517 235.8962 243.3493 251.6448 256.2048 297.4817 299.7396 322.8624 342.6900 355.4798 364.1716 385.5670 421.9007 451.2932 473.3045 495.2745 552.0683 570.3452 611.7970 643.5505 678.1739 697.4437 792.2958 840.6098 849.7372 878.3367 898.4090 917.9044 919.0976 923.9748 943.2644 945.5260 971.7754 990.4777 999.4930 1027.9065 1032.6796 1063.5765 1096.2461 1117.7483 1126.3933 1132.4408 1156.1450 1171.0660 1181.4553 1198.7193 1205.7859 1213.4063 1221.9137 1262.2882 1267.3726 1280.7628 1309.8188 1332.8744 1339.8332 1343.5459 1360.0485 1371.9818 1373.5835 1391.9672 1393.0659 1425.0665 1446.3267 1453.6862 1458.0529 1463.2193 1464.7676 1465.7560 1474.1996 1476.2649 1478.2564 1480.5481 1485.5029 1489.4300 1621.4548 1685.8100 2930.2943 2940.6564 2951.2683 2966.3806 2970.3678 2974.7628 2977.3708 2979.6089 2984.8719 2994.7653 3000.9206 3004.0399 3025.7796 3044.2551 3061.4726 3066.7593 3071.2027 3075.0239 3079.6260 3080.5033 3086.6626 3093.3566 4.2913 3.2775 2.9021 2.2943 1.4068 1.1358 1.6907 1.7537 1.3134 1.6989 1.4930 1.6722 2.5784 2.4577 3.8254 2.0620 2.7646 2.3782 2.3625 3.0448 2.8088 3.0994 3.1394 2.8377 3.3131 3.2006 3.6057 3.4367 3.1725 2.3533 1.5451 2.4791 2.2324 1.7748 2.0819 2.2536 1.5911 1.6170 1.7031 1.8729 1.3494 1.3407 1.8603 1.7969 2.2633 1.7827 1.8160 1.8577 2.0597 1.6417 2.0329 1.7620 2.1963 2.4037 1.9463 2.0845 1.5628 1.8152 1.8558 1.8801 1.4798 1.6510 1.6372 1.9187 1.1903 1.2194 1.2079 1.2120 1.0772 1.0744 1.0890 1.0602 1.0576 1.0605 1.0548 1.0680 1.0669 1.0606 1.0606 1.0667 1.0654 10.4894 7.6436 1.0664 1.0622 1.0607 1.0578 1.0353 1.0384 1.0348 1.0809 1.0365 1.0777 1.0973 1.0894 1.0989 1.1029 1.0995 1.0989 1.0996 1.0994 1.0986 1.0994 1.1000 1.0989 0.0069 0.0063 0.0187 0.0208 0.0265 0.0227 0.0413 0.0482 0.0431 0.0593 0.0557 0.0647 0.1344 0.1301 0.2349 0.1427 0.2058 0.1858 0.2069 0.3193 0.3370 0.4091 0.4537 0.5096 0.6350 0.7058 0.8798 0.9313 0.9092 0.8704 0.6433 1.0547 1.0147 0.8440 1.0335 1.1216 0.8003 0.8477 0.8971 1.0421 0.7800 0.7891 1.1581 1.1290 1.5084 1.2622 1.3368 1.3887 1.5563 1.2929 1.6425 1.4491 1.8594 2.0591 1.6884 1.8337 1.4671 1.7179 1.7936 1.9004 1.5490 1.7462 1.7412 2.0911 1.3201 1.3555 1.3789 1.3857 1.2889 1.3242 1.3558 1.3280 1.3341 1.3406 1.3352 1.3675 1.3699 1.3656 1.3697 1.3869 1.3926 16.2484 12.7987 5.3948 5.4116 5.4431 5.4839 5.3817 5.4142 5.4048 5.6542 5.4411 5.6946 5.8221 5.7921 5.9274 6.0219 6.0714 6.0892 6.1110 6.1250 6.1389 6.1466 6.1750 6.1954 3.0709 0.5183 1.0748 0.5422 0.5802 0.2957 0.1381 0.5211 0.5036 0.4970 0.4946 0.3053 0.9899 0.1222 3.2512 5.0318 1.3680 0.5390 2.0777 1.0967 0.2546 1.3878 2.1711 0.4554 2.5363 1.8507 1.6901 0.1503 2.4694 1.0804 3.8961 5.9736 2.9314 3.4833 5.2408 3.0145 0.9856 0.2432 6.7550 0.6125 1.0979 1.2302 8.2221 2.3246 5.7732 16.4679 3.8971 2.1347 14.4600 3.6630 5.8303 14.5694 2.2326 8.9278 2.8102 5.1770 5.4884 6.2749 11.4712 2.8371 6.9862 0.5640 3.2531 3.2503 13.1222 23.8490 17.2101 21.9273 13.6871 1.1923 5.9142 3.8875 4.1305 2.5051 1.2056 12.1706 9.4522 11.0342 20.3578 15.5841 6.1561 170.8481 0.0526 15.4081 55.7195 27.9940 28.4556 24.1891 49.8078 25.1339 19.2411 30.8723 52.3960 17.1178 12.8632 48.5558 59.5689 10.7613 78.5383 11.5663 26.6840 36.2895 45.8510 22.6495 32.3583 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.16 0.06 0.28 0.01 -0.01 0.03 0.01 0.00 -0.09 0.04 -0.01 -0.04 0.01 0.02 -0.14 0.01 0.01 -0.12 0.04 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