Gaussian 09 GINC-KIMIK2069 CBGUSER 000232445 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1708999999998 0 1 AuxInfo=1/0/N:14,15,16,21,22,9,10,11,17,20,12,19,18,13,8,7,6,4,5,2,3,1/E:(1,2,3)(6,7,8)(18,19)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:44OO1O1O1O1NNCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s8;s1s12;s9;s10;s11;s12;s6s13;s7s17;s18s19;s20;s1;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6458.inp" -scrdir="/scratch/" chk=000232445.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232445 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 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 19 20 21 21 21 22 22 22 13 22 6 6 7 7 18 19 9 10 11 12 14 23 24 15 25 26 16 27 28 13 17 18 29 30 31 32 33 34 35 36 37 19 38 20 20 21 39 40 41 42 43 44 1.3517 1.4517 1.2188 1.2174 1.2231 1.2208 1.475 1.4691 1.5547 1.5552 1.554 1.5361 1.525 1.1083 1.1095 1.525 1.1095 1.1087 1.5265 1.1095 1.1095 1.4431 1.3749 1.4081 1.0963 1.0969 1.096 1.0968 1.0961 1.0964 1.0967 1.097 1.0967 1.4253 1.1037 1.4267 1.3994 1.4819 1.1039 1.1092 1.105 1.0982 1.1005 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 2 2 3 4 4 5 9 9 9 10 10 11 8 8 8 14 14 23 8 8 8 15 15 25 8 8 8 16 16 27 8 8 13 1 1 12 9 9 9 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 12 12 19 6 6 13 7 7 17 18 18 19 20 20 20 39 39 40 1 1 1 42 42 43 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 3 18 18 5 19 19 10 11 12 11 12 12 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 13 17 17 12 18 18 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 13 20 20 17 20 20 19 21 21 39 40 41 40 41 41 42 43 44 43 44 44 123.376 124.757 117.3499 117.8931 123.5818 116.9039 119.5121 108.8339 109.8476 108.6821 109.3164 109.061 111.0617 113.9254 108.8664 109.5757 109.4687 109.3238 105.3252 113.9129 109.7828 108.7575 109.3313 109.4292 105.2666 114.2557 109.4334 109.1701 108.5893 108.6547 106.4464 120.9278 122.1163 116.9553 111.9084 127.4453 120.6283 110.9609 111.8028 111.9387 107.2176 107.3257 107.3421 111.794 111.9479 110.9455 107.3936 107.2544 107.2529 111.8639 111.8427 110.6999 107.6171 107.2804 107.301 122.8788 120.7517 116.3683 122.3417 116.2748 121.3676 115.4208 123.8672 120.7119 117.3917 118.8334 123.7737 111.7297 113.9742 112.8717 104.8173 107.4038 105.4312 110.2342 100.8585 111.0026 110.4242 113.2514 110.3936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 13 2 2 3 3 4 4 5 5 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 8 8 17 17 8 8 13 13 1 1 12 12 12 12 38 38 6 6 13 13 7 7 17 17 18 18 18 19 19 19 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 13 13 22 22 22 18 18 18 18 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 12 18 42 43 44 13 20 13 20 17 20 17 20 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 13 17 13 17 13 17 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 18 1 18 19 38 19 38 6 20 6 20 7 20 7 20 19 21 19 21 18 21 18 21 39 40 41 39 40 41 -177.9959 0.4532 -68.0322 175.2621 58.28 70.5609 -108.0088 -109.5122 71.9181 11.4343 -168.6577 -168.0348 11.8733 177.3716 -60.1532 54.5523 -62.9792 59.4959 174.2014 58.714 -178.8108 -64.1053 -175.3229 -52.3453 62.3422 64.6982 -172.3243 -57.6367 -56.9034 66.0741 -179.2384 -58.9307 63.0575 179.1935 60.4236 -177.5882 -61.4522 -179.1911 -57.2029 58.9331 62.0251 -117.6898 -56.4895 123.7956 -177.0259 3.2592 -178.9889 61.3649 -59.1145 58.8669 -60.7792 178.7414 -56.0321 -175.6782 63.8424 -60.0762 60.4696 -179.7527 176.7002 -62.7539 57.0238 61.8887 -177.5654 -57.7877 61.6978 -59.1111 -178.7127 -60.7519 178.4393 58.8377 -176.144 63.0471 -56.5544 -3.3782 178.0527 176.3508 -2.2182 -179.661 0.7606 0.6134 -178.965 6.3983 -175.1038 -175.274 3.2239 179.9552 0.044 -0.4492 179.6396 176.1159 -3.5027 -2.4689 177.9125 -179.0645 0.5336 0.8389 -179.563 74.0961 -167.315 -47.0741 -105.4966 13.0923 133.3332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14016 LenP2D= 44686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.45D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00235 0.00304 0.00373 0.00384 0.00420 0.00446 0.00538 0.00599 0.00736 0.01362 0.01408 0.01462 0.01600 0.01692 0.01887 0.02111 0.02178 0.02373 0.02585 0.03203 0.03283 0.03417 0.03496 0.04736 0.04761 0.04810 0.05305 0.05375 0.05391 0.05560 0.05608 0.05628 0.05657 0.06058 0.06746 0.07192 0.07561 0.08619 0.08868 0.08917 0.08926 0.09615 0.10051 0.10697 0.12590 0.12607 0.12631 0.14804 0.15791 0.15860 0.15963 0.15995 0.15999 0.16001 0.16002 0.16005 0.16015 0.16025 0.16045 0.16092 0.16156 0.16328 0.16450 0.17429 0.18717 0.22050 0.22553 0.23022 0.23272 0.23666 0.24184 0.24509 0.24874 0.25078 0.25260 0.25505 0.26867 0.27245 0.27542 0.28556 0.29692 0.29887 0.29970 0.30594 0.31511 0.32017 0.32617 0.32659 0.32685 0.32747 0.32822 0.32896 0.33265 0.33279 0.33563 0.33610 0.33725 0.33913 0.34040 0.34051 0.34065 0.34088 0.34091 0.34128 0.34131 0.34206 0.34349 0.34427 0.34858 0.35120 0.36836 0.37894 0.40160 0.41722 0.42171 0.46936 0.49161 0.50948 0.54029 0.71354 0.89835 0.92649 0.95307 0.97071 1.11936 RFO step: Lambda=-2.58089220D-07. 1 2 3 0.00137071 0.00000142 0.00000000 0.00000124 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.61664 2.79496 2.44433 2.43956 2.44658 2.44371 2.79768 2.79793 2.97259 2.97278 2.96152 2.93804 2.91795 2.09215 2.08508 2.91783 2.08468 2.09257 2.91787 2.09281 2.09270 2.72112 2.65464 2.70542 2.08929 2.08848 2.08974 2.08856 2.08927 2.08883 2.08761 2.08706 2.08891 2.67356 2.05947 2.68885 2.67939 2.86570 2.07839 2.08596 2.07948 2.08202 2.07927 2.08703 2.16306 2.16326 2.04713 2.07256 2.15206 2.05550 2.07525 1.88317 1.91255 1.92261 1.91302 1.91133 1.92076 2.02410 1.87389 1.89147 1.90585 1.90887 1.85188 2.02059 1.89262 1.87602 1.90599 1.90726 1.85416 2.02147 1.90834 1.90509 1.88309 1.88612 1.85230 2.14429 2.11884 2.01993 2.02422 2.16881 2.09015 1.92365 1.95880 1.95063 1.87116 1.87660 1.87921 1.96024 1.94867 1.92168 1.88189 1.87336 1.87430 1.96029 1.95935 1.91250 1.88314 1.87178 1.87268 2.15119 2.10232 2.02943 2.06930 2.04119 2.17024 2.01732 2.12429 2.14155 1.98834 2.12954 2.16268 1.93624 1.92867 1.95316 1.85972 1.90523 1.87753 1.92387 1.82186 1.94055 1.92828 1.92800 1.91888 -2.66853 0.46984 -1.61469 2.59760 0.52950 0.94796 -2.12179 -2.21616 0.99727 -0.37358 2.76012 2.73925 -0.41024 3.12834 -1.01887 0.97452 -1.07291 1.06307 3.05646 1.04267 -3.10454 -1.11115 3.09799 -1.03677 0.96092 1.01635 -3.11842 -1.12072 -1.09239 1.05603 3.05372 -1.05504 1.07621 3.09547 1.00843 3.13968 -1.12425 3.11146 -1.04048 0.97877 1.06750 -2.05660 -1.00097 2.15811 -3.10501 0.05406 -3.09467 1.10433 -1.00895 1.06950 -1.01469 -3.12797 -0.94996 -3.03415 1.13575 -1.11535 1.00100 3.08126 3.02646 -1.14037 0.93989 1.00509 3.12144 -1.08148 1.06669 -1.05911 -3.13807 -1.07791 3.07947 1.00051 -3.07378 1.08360 -0.99536 -0.06313 3.08154 3.06190 -0.07663 3.12348 0.00685 -0.00181 -3.11844 0.17754 -3.04162 -2.96739 0.09664 -3.07879 0.07078 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0.00097 0.00066 0.00114 0.00083 -0.00025 0.00033 0.00037 0.00094 0.00082 0.00077 0.00071 0.00107 0.00102 0.00096 0.00088 0.00082 0.00077 0.00074 0.00060 0.00064 0.00052 0.00039 0.00042 0.00061 0.00047 0.00051 -0.00008 0.00001 -0.00008 0.00012 0.00021 0.00012 0.00011 0.00020 0.00011 -0.00018 -0.00010 -0.00016 -0.00008 -0.00024 -0.00016 0.00112 0.00113 0.00110 0.00114 0.00115 0.00112 0.00119 0.00120 0.00117 -0.00059 -0.00058 -0.00058 -0.00048 -0.00048 -0.00048 -0.00051 -0.00050 -0.00050 -0.00048 -0.00054 -0.00051 -0.00056 -0.00062 -0.00059 -0.00046 -0.00052 -0.00050 0.00047 0.00090 0.00039 0.00083 -0.00013 -0.00034 -0.00006 -0.00027 -0.00057 -0.00026 -0.00104 -0.00073 -0.00033 -0.00091 -0.00012 -0.00070 0.00013 0.00004 -0.00018 -0.00028 0.00036 0.00043 0.00098 0.00104 -0.00108 -0.00093 -0.00086 -0.00116 -0.00101 -0.00094 0.00024 0.00021 -0.00027 0.00001 -0.00009 0.00011 0.00014 0.00000 0.00006 -0.00005 0.00005 -0.00007 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00001 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0.00070 0.00106 0.00104 0.00096 0.00092 0.00090 0.00082 0.00081 0.00067 0.00070 0.00055 0.00042 0.00044 0.00067 0.00054 0.00056 -0.00007 0.00012 0.00001 0.00013 0.00032 0.00021 0.00005 0.00024 0.00012 -0.00033 -0.00028 -0.00027 -0.00022 -0.00031 -0.00026 0.00098 0.00099 0.00097 0.00097 0.00097 0.00096 0.00104 0.00105 0.00104 -0.00033 -0.00033 -0.00032 -0.00020 -0.00020 -0.00020 -0.00024 -0.00024 -0.00024 -0.00027 -0.00033 -0.00029 -0.00041 -0.00048 -0.00044 -0.00030 -0.00037 -0.00033 0.00077 0.00095 0.00073 0.00090 -0.00001 -0.00032 0.00003 -0.00028 -0.00115 -0.00071 -0.00133 -0.00090 -0.00049 -0.00108 -0.00019 -0.00078 0.00034 0.00017 -0.00009 -0.00026 0.00043 0.00056 0.00106 0.00119 -0.00242 -0.00230 -0.00218 -0.00258 -0.00246 -0.00233 2.61689 2.79518 2.44405 2.43956 2.44649 2.44382 2.79783 2.79793 2.97265 2.97273 2.96157 2.93796 2.91797 2.09214 2.08508 2.91785 2.08467 2.09257 2.91790 2.09282 2.09268 2.72112 2.65463 2.70519 2.08928 2.08846 2.08973 2.08854 2.08926 2.08882 2.08758 2.08705 2.08891 2.67359 2.05949 2.68883 2.67943 2.86565 2.07841 2.08590 2.07948 2.08199 2.07928 2.08697 2.16278 2.16338 2.04725 2.07232 2.15197 2.05563 2.07522 1.88321 1.91269 1.92251 1.91315 1.91126 1.92063 2.02411 1.87392 1.89147 1.90581 1.90894 1.85180 2.02055 1.89259 1.87606 1.90593 1.90734 1.85418 2.02162 1.90833 1.90505 1.88315 1.88600 1.85223 2.14437 2.11876 2.01994 2.02431 2.16875 2.09012 1.92367 1.95877 1.95066 1.87116 1.87657 1.87923 1.96022 1.94867 1.92168 1.88190 1.87337 1.87430 1.96034 1.95934 1.91248 1.88317 1.87174 1.87266 2.15124 2.10237 2.02932 2.06927 2.04106 2.17043 2.01736 2.12428 2.14152 1.98827 2.12922 2.16308 1.93630 1.92868 1.95301 1.85978 1.90508 1.87770 1.92384 1.82180 1.94059 1.92825 1.92809 1.91886 -2.66680 0.47138 -1.61460 2.59778 0.52971 0.95017 -2.12000 -2.21393 0.99909 -0.37361 2.76068 2.73983 -0.40907 3.12914 -1.01809 0.97523 -1.07185 1.06411 3.05742 1.04359 -3.10364 -1.11033 3.09880 -1.03610 0.96162 1.01690 -3.11800 -1.12028 -1.09172 1.05656 3.05428 -1.05511 1.07633 3.09547 1.00856 3.14000 -1.12404 3.11150 -1.04025 0.97890 1.06718 -2.05688 -1.00124 2.15788 -3.10532 0.05380 -3.09369 1.10532 -1.00798 1.07047 -1.01372 -3.12701 -0.94892 -3.03310 1.13679 -1.11568 1.00067 3.08094 3.02625 -1.14058 0.93969 1.00485 3.12120 -1.08172 1.06642 -1.05945 -3.13837 -1.07833 3.07899 1.00007 -3.07408 1.08323 -0.99569 -0.06235 3.08248 3.06263 -0.07572 3.12347 0.00652 -0.00178 -3.11872 0.17640 -3.04233 -2.96872 0.09573 -3.07928 0.06970 0.03862 -3.09559 3.03616 -0.03056 -0.02943 -3.09616 3.09749 -0.12064 -0.05194 3.01312 2.53192 -1.69242 0.39963 -0.52716 1.53168 -2.65946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000029 0.007290 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.317164e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 19 20 21 21 21 22 22 22 13 22 6 6 7 7 18 19 9 10 11 12 14 23 24 15 25 26 16 27 28 13 17 18 29 30 31 32 33 34 35 36 37 19 38 20 20 21 39 40 41 42 43 44 1.3847 1.479 1.2935 1.291 1.2947 1.2932 1.4805 1.4806 1.573 1.5731 1.5672 1.5547 1.5441 1.1071 1.1034 1.544 1.1032 1.1073 1.5441 1.1075 1.1074 1.44 1.4048 1.4316 1.1056 1.1052 1.1058 1.1052 1.1056 1.1054 1.1047 1.1044 1.1054 1.4148 1.0898 1.4229 1.4179 1.5165 1.0998 1.1038 1.1004 1.1018 1.1003 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 2 2 3 4 4 5 9 9 9 10 10 11 8 8 8 14 14 23 8 8 8 15 15 25 8 8 8 16 16 27 8 8 13 1 1 12 9 9 9 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 12 12 19 6 6 13 7 7 17 18 18 19 20 20 20 39 39 40 1 1 1 42 42 43 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 3 18 18 5 19 19 10 11 12 11 12 12 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 13 17 17 12 18 18 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 13 20 20 17 20 20 19 21 21 39 40 41 40 41 41 42 43 44 43 44 44 123.9343 123.9455 117.2916 118.7492 123.3038 117.7713 118.9029 107.8977 109.5812 110.1574 109.6081 109.5112 110.0513 115.9725 107.3662 108.3733 109.1971 109.3701 106.1049 115.7714 108.4394 107.4881 109.2054 109.2777 106.2353 115.8215 109.3399 109.1536 107.8933 108.0669 106.1292 122.8586 121.4007 115.7337 115.979 124.2639 119.7569 110.2172 112.2312 111.7628 107.2096 107.5213 107.6709 112.3135 111.6504 110.1041 107.8241 107.3359 107.3896 112.3162 112.2626 109.5781 107.8958 107.2448 107.2967 123.254 120.454 116.2776 118.5621 116.9518 124.3459 115.5837 121.7126 122.702 113.9232 122.0134 123.9126 110.9382 110.5044 111.9079 106.5539 109.1614 107.5746 110.2294 104.3848 111.1852 110.4826 110.4665 109.9438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 22 22 13 13 13 2 2 3 3 4 4 5 5 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 8 8 17 17 8 8 13 13 1 1 12 12 12 12 38 38 6 6 13 13 7 7 17 17 18 18 18 19 19 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 13 13 22 22 22 18 18 18 18 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 12 18 42 43 44 13 20 13 20 17 20 17 20 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 13 17 13 17 13 17 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 18 1 18 19 38 19 38 6 20 6 20 7 20 7 20 19 21 19 21 18 21 18 21 39 40 41 39 40 -152.8957 26.9197 -92.5149 148.8318 30.3379 54.3143 -121.5696 -126.9767 57.1394 -21.4044 158.1433 156.9473 -23.505 179.2405 -58.3768 55.8361 -61.4731 60.9096 175.1225 59.7404 -177.8769 -63.664 177.5018 -59.4028 55.0565 58.2325 -178.6721 -64.2128 -62.5894 60.506 174.9653 -60.4492 61.6623 177.3571 57.779 179.8905 -64.4147 178.2732 -59.6152 56.0795 61.1634 -117.8347 -57.3515 123.6504 -177.9042 3.0977 -177.3115 63.2733 -57.8086 61.2777 -58.1374 -179.2194 -54.429 -173.8441 65.0739 -63.905 57.3531 176.5432 173.4033 -65.3385 53.8516 57.5873 178.8455 -61.9644 61.1169 -60.6827 -179.7984 -61.7598 176.4406 57.3249 -176.1146 62.0858 -57.0299 -3.6168 176.559 175.4339 -4.3903 178.9621 0.3924 -0.1037 -178.6734 10.1725 -174.272 -170.0187 5.5368 -176.4017 4.0556 2.2232 -177.3195 173.9397 -1.7611 -1.6812 -177.382 177.4482 -6.9446 -3.0366 172.5706 145.2073 -96.837 23.0215 -30.0563 87.8994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 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5.196161 1.779426 1.779786 0.000000 4.555279 5.953245 6.115833 2.317731 3.806358 5.322529 2.562197 2.794223 3.894307 3.963645 2.412295 2.170954 3.416196 3.917209 4.058086 3.885273 1.089826 3.849879 2.134146 3.435258 4.719960 5.849635 4.625038 4.574131 4.603318 4.704813 2.095519 2.135493 5.011053 3.749720 3.572020 3.946172 3.695585 5.151917 4.505053 4.525501 4.148562 0.000000 5.871835 4.662598 3.977245 3.842242 2.337080 3.862982 2.739193 6.464370 7.378221 7.122349 6.930989 4.947191 4.635227 7.366217 6.874041 8.464178 4.130945 3.412053 2.764146 2.168264 1.099838 6.403962 8.405339 7.403707 7.108900 8.199395 6.772412 6.536248 8.216346 7.687408 6.470953 7.243960 5.870570 7.606340 9.040240 8.864694 8.865341 4.779027 0.000000 5.543676 4.507509 3.011477 4.649654 2.769915 3.387773 3.362898 6.548544 7.106321 7.378580 7.210314 5.010045 4.449450 6.865831 7.489321 8.744502 4.411842 3.143788 3.102095 2.165830 1.103841 5.760719 8.199578 7.003353 7.221159 8.421900 6.924901 7.081341 7.542385 7.312996 5.845613 7.980281 6.594516 8.254502 9.122750 9.244244 9.244528 5.193528 1.766328 0.000000 5.093050 3.240151 2.421376 5.248900 3.852344 2.483171 4.072753 6.479721 7.215918 6.940752 7.318824 4.952155 4.138069 7.350723 6.842624 8.824423 4.619478 2.724004 3.455606 2.180787 1.100412 5.282152 8.268048 6.973466 6.650232 8.035632 7.301542 7.076710 8.069867 7.910877 6.456421 7.461196 5.854115 7.424221 9.296738 9.120337 9.417804 5.532248 1.793055 1.778457 0.000000 2.127985 2.305459 3.345832 7.927059 7.590611 2.691573 7.069642 5.002364 4.961164 4.803741 6.543567 4.395368 3.070070 5.713016 5.493570 7.525357 5.474949 3.336531 5.617914 4.740191 5.537554 1.101755 5.706265 4.031530 3.825690 5.535389 6.947157 6.860639 5.971278 6.726849 5.365394 6.540454 5.166907 5.659181 7.583729 7.501386 8.541466 6.480815 6.481208 5.950868 5.164893 0.000000 2.051046 3.932711 4.490283 8.187361 8.070780 3.947752 7.448216 4.474989 3.896278 4.461268 6.015261 4.297001 3.305840 4.573062 5.589573 6.781194 5.544857 4.074861 6.002871 5.436255 6.489244 1.100302 4.510749 2.823038 3.537499 4.933829 6.351390 6.603687 4.579629 5.653001 4.441752 6.545552 5.562444 5.851722 6.593712 6.836047 7.839516 6.412905 7.446440 6.761035 6.371377 1.809123 0.000000 2.141930 3.086933 2.852893 7.264243 6.730560 2.612904 6.327232 4.721091 4.388840 5.091852 6.174281 3.962371 2.714158 4.662222 6.018657 7.259719 4.887425 2.893516 4.952077 4.142569 4.990735 1.104409 5.297316 3.543600 4.333021 5.827064 6.295468 6.640960 4.827006 5.698886 4.105896 6.925758 5.685983 6.475738 7.192905 7.497892 8.217430 5.877024 6.024757 5.115428 4.881455 1.812322 1.805375 0.000000 0.3273544 0.2421724 0.1688979 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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13958 LenP2D= 44230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.68D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1068.14006074281 -1068.29267947487 -0.152618732062 -1066.46564408371 1.827035391163 -1066.53116763691 -0.065523553194 -1068.18670517547 -1.655537538561 -1068.59665232190 -0.409947146436 -1068.26916044537 0.327491876536 -1068.73429772979 -0.465137284419 -1068.65032088406 0.083976845724 -1068.82328830365 -0.172967419585 -1068.83605277379 -0.012764470143 -1068.84316467447 -0.007111900680 -1068.84369096666 -0.000526292193 -1068.84373501535 -0.000044048687 -1068.84375193323 -0.000016917879 -1068.84401854523 -0.000266611997 -1068.84401868914 -0.000000143913 -1068.84401761679 0.000001072352 -1068.84401948539 -0.000001868602 -1068.84402081466 -0.000001329268 -1068.84402084038 -0.000000025719 -1068.84402084088 -0.000000000506 -1068.84402084097 -0.000000000091 -1068.84402084109 -0.000000000117 -1068.84402084110 -0.000000000011 -1068.84402084 25 1.065474059300e+03 -6.502663217088e+03 2.364791878915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54953786e+00 -1.22716156e+00 5.18447123e-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 42 43 44 8 8 8 8 8 7 7 6 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 -0.000635433 -0.013747349 0.003998932 -0.002338137 -0.071058257 -0.069925834 0.051229553 0.000534025 0.085717803 -0.058522565 0.075927159 -0.006749287 0.094495878 0.005076086 -0.021957709 -0.040691749 0.057337765 -0.011728400 -0.029051786 -0.057651850 0.019831534 -0.000570642 -0.005225101 0.001453658 -0.006675337 -0.008177828 0.005605188 -0.007401927 -0.009710021 0.001690548 0.006309646 0.004378798 -0.001261610 -0.000296138 -0.008146985 0.002674157 -0.002327363 0.014778073 -0.007154631 -0.001135106 0.003324297 0.004929464 -0.000890007 -0.001192796 -0.005739010 -0.003981801 0.001331929 -0.000475682 0.008972845 0.023762369 -0.008340061 -0.004696619 0.023549021 -0.005993359 -0.022754203 -0.011761170 0.004250243 0.001276468 -0.005024936 0.002435090 0.034345143 0.006271362 0.006068312 -0.014416079 -0.009458301 -0.000023979 0.000649577 0.000399769 -0.001027546 -0.001596664 0.005158401 -0.002208502 -0.001427912 0.005679036 -0.002212590 0.001280919 0.000986304 0.000518764 -0.000794602 -0.000750263 -0.001911317 0.000196533 0.001216842 0.001943720 -0.002244107 -0.001245101 0.005436474 -0.001793546 0.005411646 -0.000245216 0.005960180 -0.000002304 0.000435561 -0.001452623 0.003880704 -0.003677967 0.005925076 -0.000498479 -0.000168123 -0.002252617 -0.004447778 -0.003178610 -0.002530233 0.000361255 0.004094427 -0.002766495 -0.002304051 -0.002953999 -0.001022491 0.004965496 -0.002072859 0.004392737 -0.007948619 0.002137761 -0.000079584 -0.003045151 -0.001721637 -0.007836860 -0.007450205 -0.000525951 -0.003963339 -0.003885112 -0.001200291 0.002114829 -0.003568876 0.001822334 0.004004145 -0.006181300 0.003190376 0.004992435 -0.001848506 0.004219823 0.094495878 0.020150114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1068.88338581541 -1068.88360487044 -0.000219055032 -1068.88360490553 -0.000000035085 -1068.88359888789 0.000006017643 -1068.88360763527 -0.000008747389 -1068.88360830889 -0.000000673616 -1068.88391955604 -0.000311247147 -1068.88392149677 -0.000001940736 -1068.88391897052 0.000002526253 -1068.88392148483 -0.000002514309 -1068.88392161562 -0.000000130795 -1068.88392161780 -0.000000002176 -1068.88392161943 -0.000000001632 -1068.88392161969 -0.000000000258 -1068.88392161970 -0.000000000006 -1068.88392161979 -0.000000000093 -1068.88392162 16 1.063897140608e+03 -6.433404521486e+03 2.331337588288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 V V V V V V V V V V V V -18.833369 -18.824874 -18.824693 -18.803419 -18.802251 -14.232707 -14.214851 -10.021805 -9.994764 -9.984446 -9.978724 -9.976722 -9.952076 -9.943163 -9.934516 -9.911965 -9.902535 -9.899220 -9.895240 -9.891537 -9.890521 -9.885667 -1.132867 -1.112032 -1.010819 -0.975829 -0.955619 -0.843682 -0.781964 -0.772845 -0.735310 -0.698816 -0.691579 -0.683823 -0.678334 -0.646890 -0.626537 -0.613625 -0.574881 -0.568000 -0.545666 -0.542562 -0.514158 -0.509200 -0.495361 -0.483086 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41.505260 41.539293 41.547238 29.115816 29.116529 29.116505 29.116680 29.116813 22.046965 22.047007 15.955103 15.952537 15.952754 15.954730 15.957802 15.953890 15.951484 15.959927 15.955127 15.957017 15.957376 15.957360 15.956815 15.957223 15.957198 2.488182 2.489472 2.547726 2.832282 2.816251 1.639793 1.584629 1.847229 1.514491 1.812273 1.789594 1.341966 1.408496 1.642654 1.818588 1.559891 1.333593 1.691117 2.172353 1.393626 1.983860 1.673443 2.171423 1.690548 1.888946 1.697692 2.088952 2.032838 1.290187 1.710253 1.780366 0.889303 1.234743 0.981025 1.472507 1.076551 1.260047 1.253113 1.043652 1.118786 1.170056 1.172541 1.162637 1.288983 1.404363 1.325811 1.141832 1.545309 1.235957 1.216058 2.349277 1.706703 1.397530 1.984224 1.841883 2.452967 1.662642 2.357551 2.104108 2.246275 2.106765 2.704552 2.537963 1.655382 2.012607 2.244220 2.964753 2.010780 1.279565 2.908523 1.459766 1.219560 1.411336 1.280023 1.228908 1.517013 1.516379 1.294793 1.201682 1.034866 1.330206 1.477796 1.495922 1.393214 1.211017 1.486094 1.274859 1.398013 1.044404 1.061871 1.839860 1.632160 1.369057 1.312347 1.883996 1.576351 1.419237 2.193599 1.549389 2.344333 1.655005 1.761901 1.642257 1.409033 2.080205 1.309491 1.347001 1.756796 1.418868 1.662318 1.313698 1.439567 1.456394 1.565032 1.714325 1.706537 2.042264 1.621576 2.006381 2.028507 1.943941 1.636457 1.795002 2.203511 2.131277 1.849357 1.871783 2.426350 1.900004 2.071498 2.552295 2.621126 2.210153 1.830443 2.000415 2.390249 2.265875 1.808227 1.950506 2.323726 2.006494 1.774225 2.228777 2.298704 2.357555 2.183628 2.264420 2.858797 2.587066 2.186104 2.387233 2.132462 2.110366 2.445797 1.797869 2.250734 1.969244 2.203339 2.386572 2.331333 2.301043 2.398055 2.285221 2.310724 2.295362 2.296649 2.585633 2.392445 2.364542 2.416972 2.554433 2.541870 2.833076 2.623425 2.672900 2.851803 2.844553 2.770435 3.045911 3.073091 2.917402 2.803252 2.814636 2.662083 2.953010 2.774174 2.672571 2.757036 2.687121 2.920888 2.658089 2.773912 2.742784 2.708920 2.856188 2.722946 2.704196 2.734420 2.783217 2.744612 2.858544 2.935231 3.171489 2.563618 2.768913 3.014154 2.912778 2.801244 3.062475 3.615414 3.341205 3.082993 3.444042 3.140911 3.208563 4.865772 5.013361 5.280050 5.325492 5.466311 57.409993 57.392810 57.413318 57.412848 57.408435 57.410234 57.409157 57.397810 57.381198 57.385842 57.389447 57.395001 57.399866 57.397385 57.388712 80.066496 80.066789 105.851291 105.848593 105.842323 105.838954 105.838633 1.063897140608D+03 PT29285.600S 2017-12-20T07:23:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O N N C 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 -0.252060 -0.157633 -0.149278 -0.181053 -0.191254 -0.024582 0.026972 0.348779 -0.458893 -0.457352 -0.453347 0.390800 0.030776 -0.734885 -0.734929 -0.768227 -0.682267 0.184578 0.187187 0.253694 -0.841256 -0.551718 0.208410 0.241581 0.243653 0.204477 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0.49547 0.91914 0.87714 0.78065 -0.16374 -0.24603 0.20298 1.17445 0.81366 0.76915 0.39515 0.89537 0.81705 0.81072 0.12786 0.01888 0.16967 1.17424 0.81434 0.72158 0.70223 0.91609 0.89860 0.89208 0.22890 0.19393 0.18438 1.17424 0.81434 0.72165 0.70168 0.91751 0.91998 0.86991 0.23202 0.22667 0.14512 1.17423 0.81430 0.71971 0.71932 0.86613 0.92173 0.92148 0.14621 0.23528 0.24336 1.17434 0.81378 0.74964 0.63402 0.91402 0.95788 0.75576 0.18961 0.24157 0.21578 1.17427 0.81380 0.74855 0.41546 0.88789 0.81151 0.90064 -0.08417 -0.07253 0.22368 1.17431 0.81380 0.75247 0.42778 0.91966 0.80423 0.86811 -0.13085 -0.10680 0.20442 1.17441 0.81376 0.75809 0.45219 0.92934 0.88509 0.75374 -0.10357 -0.05117 0.16391 1.17416 0.81428 0.72377 0.72892 0.83673 0.96063 0.94555 0.12207 0.21942 0.23775 1.17436 0.81426 0.74909 0.71115 0.96215 0.83392 0.83585 0.18942 0.12374 0.13579 0.51505 0.27975 0.51405 0.25538 0.51280 0.23771 0.51528 0.28163 0.51636 0.27426 0.51565 0.26388 0.51052 0.27132 0.51224 0.26565 0.51114 0.26757 0.51267 0.26740 0.51092 0.26364 0.51046 0.27022 0.51239 0.26524 0.51237 0.26037 0.51017 0.26723 0.50884 0.17836 0.50590 0.24608 0.50238 0.22385 0.50985 0.25733 0.50796 0.21854 0.51244 0.24217 0.51102 0.24786 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O N N C 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 -0.260535 -0.186940 -0.176197 -0.203750 -0.197151 -0.031627 -0.000235 0.300513 -0.427867 -0.444262 -0.449486 0.398022 0.008060 -0.726359 -0.723104 -0.761739 -0.646387 0.180906 0.272879 0.224196 -0.763292 -0.529732 0.205199 0.230575 0.249496 0.203091 0.209374 0.220465 0.218162 0.222106 0.221297 0.219930 0.225442 0.219321 0.222363 0.227255 0.222600 0.312792 0.248013 0.273776 0.232820 0.273500 0.245388 0.241121 0.00000 -1.67529118e+00 -9.82397953e-01 7.39444118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2582 -2.4970 1.8795 5.2820 -135.1389 -148.9368 -130.2879 -2.9785 -2.7588 -1.3441 2.9823 -10.8156 7.8333 -2.9785 -2.7588 -1.3441 39.3756 -60.2043 -9.1062 -49.9344 -1.3592 -22.2254 13.9787 -17.1439 31.5045 16.0840 -4775.7422 -3103.9347 -1214.2087 97.3259 -116.8262 76.7977 276.1928 -81.3197 256.7976 -1442.5316 -995.9363 -670.1168 128.8138 -13.9136 65.5083 0 -1068.8839216 3.455E-9 3.5E-5 2.2172732,-8.0411342,5.823861,-2.2144751,-2.0510662,-0.9993134 C01 [X(C15H22N2O5)] -1.6752912 -0.982398 0.7394441 @ -0.000040543 -0.000029188 -0.000013998 0.000053258 0.000114417 0.000070529 0.000018145 0.000040865 0.000000298 0.000045666 -0.000071130 0.000023184 0.000089209 0.000013485 0.000009639 -0.000047243 -0.000130402 -0.000086526 -0.000183966 0.000065458 -0.000015946 0.000005439 -0.000009690 -0.000022090 0.000011550 -0.000015529 0.000021192 -0.000000513 0.000002016 0.000020667 0.000015187 0.000009917 0.000002085 -0.000030465 0.000021470 -0.000007783 0.000102404 0.000008778 -0.000033318 -0.000000541 0.000010983 0.000006892 0.000012595 -0.000001236 -0.000012698 -0.000012864 0.000005496 -0.000007962 -0.000046960 -0.000013032 0.000047133 -0.000047589 -0.000006428 -0.000004868 0.000031832 -0.000004614 -0.000057878 0.000022838 0.000066464 -0.000044135 0.000013489 -0.000005337 0.000110252 0.000017283 -0.000025802 0.000036950 0.000008984 -0.000008451 0.000004877 -0.000010896 -0.000000423 0.000001272 -0.000003656 0.000001996 -0.000003079 0.000000345 -0.000000357 0.000006438 0.000009994 0.000002396 -0.000009891 -0.000006049 0.000000157 0.000004874 0.000007835 -0.000000303 0.000002852 -0.000005530 -0.000006388 0.000002590 -0.000003884 0.000005330 0.000000512 -0.000000597 -0.000007140 0.000001938 0.000002073 0.000002557 0.000000769 0.000004260 -0.000002564 0.000000522 0.000000498 0.000006035 -0.000015172 0.000001464 0.000003582 -0.000002670 -0.000003381 -0.000000890 0.000001843 0.000002846 0.000013782 -0.000008881 0.000008424 -0.000035982 -0.000008745 -0.000011440 -0.000005293 -0.000013420 -0.000022444 -0.000029227 -0.000023377 0.000005007 0.000022288 0.000001133 -0.000005787 0.000004552 0.000011227 -0.000006276 -0.000012617 0.000002768 288.1708999999998 AuxInfo=1/0/N:14,15,16,21,22,9,10,11,17,20,12,19,18,13,8,7,6,4,5,2,3,1/E:(1,2,3)(6,7,8)(18,19)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:44OO1O1O1O1NNCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s8;s1s12;s9;s10;s11;s12;s6s13;s7s17;s18s19;s20;s1;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000232445 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:14,15,16,21,22,9,10,11,17,20,12,19,18,13,8,7,6,4,5,2,3,1/E:(1,2,3)(6,7,8)(18,19)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:44OO1O1O1O1NNCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s8;s1s12;s9;s10;s11;s12;s6s13;s7s17;s18s19;s20;s1;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8312.inp" -scrdir="/scratch/" chk=000232445-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232445 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 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 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| 0.000261 0.000078 0.080777 0.025743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494615e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.2858921504 264 616 264 83 83 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:14,15,16,21,22,9,10,11,17,20,12,19,18,13,8,7,6,4,5,2,3,1/E:(1,2,3)(6,7,8)(18,19)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:44OO1O1O1O1NNCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s8;s1s12;s9;s10;s11;s12;s6s13;s7s17;s18s19;s20;s1;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025280 0.000000 3.897874 2.281348 0.000000 6.312085 6.824949 6.609434 0.000000 6.434491 6.264526 5.396478 2.277493 0.000000 2.931201 1.293483 1.290958 6.063468 5.269073 0.000000 5.660994 5.882096 5.419482 1.294672 1.293155 5.002698 0.000000 2.891820 5.389888 6.125078 5.075376 6.160314 5.124968 5.021061 0.000000 2.997175 5.924865 6.386232 6.146501 6.975433 5.570382 5.971577 1.573029 0.000000 2.984749 5.261108 6.539151 6.101167 7.216911 5.379987 6.059728 1.573127 2.543642 0.000000 4.428446 6.708167 7.334994 4.628000 6.195208 6.368809 4.965830 1.567168 2.565702 2.566207 0.000000 2.395322 4.288030 4.783385 4.133617 4.825215 3.821181 3.777884 1.554743 2.564604 2.554547 2.558131 0.000000 1.384668 2.970341 3.512159 4.973709 5.076847 2.503620 4.283060 2.630601 3.194378 3.148703 3.930078 1.439957 0.000000 3.861968 6.596200 6.528462 5.942068 6.591081 5.957931 5.733749 2.643131 1.544110 3.973848 3.138019 3.125955 3.775645 0.000000 3.896200 5.379473 6.902505 5.851116 7.137700 5.653193 5.944732 2.640258 3.971682 1.544047 3.102637 3.137354 3.748149 5.268113 0.000000 5.461441 7.952287 8.718431 5.977894 7.679168 7.724393 6.446609 2.635938 3.122855 3.096976 1.544070 3.976340 5.242557 3.775244 3.672377 0.000000 3.653463 4.895040 5.049949 2.735068 3.598362 4.235978 2.450090 2.581957 3.643271 3.676205 2.838067 1.404775 2.409033 3.779646 3.864921 4.382121 0.000000 2.489792 2.370861 2.386811 4.744312 4.277799 1.480469 3.773813 3.931325 4.537477 4.459319 5.028182 2.483833 1.431646 4.851339 4.758432 6.455677 2.762216 0.000000 4.189776 4.580835 4.335006 2.377959 2.390655 3.734395 1.480602 3.904385 4.836449 4.868900 4.245038 2.480860 2.808107 4.805064 4.905659 5.787858 1.414787 2.381416 0.000000 3.801208 3.441893 2.978927 3.651866 2.891353 2.475053 2.531716 4.506660 5.280345 5.249050 5.231462 2.952377 2.524429 5.345838 5.332312 6.758011 2.485866 1.422875 1.417872 0.000000 5.060354 3.851617 2.916684 4.272765 2.781337 2.898264 3.046063 6.019027 6.770312 6.688958 6.695105 4.465528 3.910937 6.753146 6.637826 8.230606 3.891438 2.571372 2.590229 1.516465 0.000000 1.479032 2.899966 3.465568 7.436011 7.183942 2.849113 6.616503 4.286932 4.038624 4.349708 5.826727 3.752496 2.528114 4.670452 5.275201 6.801313 4.887049 3.068378 5.163135 4.456984 5.442561 0.000000 3.847413 6.814729 7.429254 6.925349 7.949360 6.574503 6.890686 2.177094 1.107118 2.719590 2.770952 3.504124 4.196691 2.175828 4.167304 2.729417 4.540457 5.580663 5.819132 6.332661 7.834294 4.834542 0.000000 2.283713 5.304519 5.830418 6.741168 7.298563 5.042659 6.383553 2.187701 1.103378 2.712464 3.512952 2.811666 2.912338 2.175286 4.192899 4.099280 4.083342 4.256830 5.098483 5.245113 6.674875 3.096164 1.766600 0.000000 2.247448 4.543886 5.949689 6.664375 7.476231 4.797708 6.421042 2.188500 2.743635 1.103166 3.515163 2.773583 2.827605 4.201362 2.172948 4.101414 4.077416 4.132936 5.085716 5.168423 6.546488 3.462286 3.043214 2.448030 0.000000 3.803885 6.252235 7.532341 6.914766 8.166255 6.401524 6.981587 2.178967 2.693317 1.107342 2.802143 3.496864 4.147326 4.166785 2.176981 2.737937 4.578869 5.508302 5.854729 6.307078 7.766884 5.042612 2.398402 2.953168 1.768121 0.000000 4.828946 7.074842 7.361428 4.182682 5.706260 6.539481 4.548820 2.198195 2.806302 3.527860 1.107468 2.786967 4.176135 2.784203 4.121403 2.159033 2.712797 5.124933 4.023254 5.136220 6.552907 6.135560 3.148927 3.824328 4.356450 3.801367 0.000000 4.814469 6.678442 7.427298 4.088392 5.866363 6.401942 4.582588 2.195726 3.525421 2.827596 1.107409 2.755250 4.130725 4.133037 2.770320 2.161271 2.701390 5.047754 4.007234 5.075916 6.454951 6.273643 3.788444 4.352961 3.825384 3.224986 1.770382 0.000000 4.363335 7.153782 6.977696 6.974434 7.471868 6.522700 6.705832 3.584126 2.187822 4.730916 4.140453 4.104715 4.526806 1.105604 6.136844 4.539941 4.831148 5.577356 5.767761 6.174623 7.523400 4.887407 2.524305 2.481406 4.813312 4.783494 3.811076 5.178370 0.000000 4.781201 7.433375 7.351464 5.701722 6.615285 6.765158 5.712114 2.962043 2.212917 4.372756 2.864886 3.573040 4.510296 1.105178 5.524314 3.334040 3.921810 5.531109 5.018236 5.805994 7.203829 5.710351 2.534189 3.109362 4.835487 4.464708 2.244220 3.865561 1.779554 0.000000 3.610989 6.024889 5.672679 5.357912 5.701093 5.225273 4.968110 2.914211 2.207569 4.333855 3.524603 2.803098 3.274826 1.105844 5.490759 4.494863 3.264277 4.107615 4.042170 4.491337 5.822812 4.329043 3.109543 2.572925 4.461304 4.771489 3.046373 4.343676 1.783653 1.785014 0.000000 4.820799 6.342297 7.737050 5.653999 7.242091 6.515643 5.987854 2.964466 4.355622 2.213915 2.830723 3.611698 4.511938 5.525904 1.105217 3.191038 4.050585 5.481351 5.168259 5.838626 7.139001 6.249793 4.424238 4.812210 3.108026 2.533318 3.858871 2.262614 6.448255 5.563105 5.819108 0.000000 3.683153 4.633287 6.141842 5.211862 6.325325 4.887282 5.190743 2.905214 4.343366 2.205913 3.461714 2.811748 3.259993 5.487145 1.105593 4.378132 3.343067 4.007746 4.147628 4.472916 5.682371 5.040245 4.781695 4.491209 2.570285 3.109216 4.316220 2.966796 6.417340 5.793060 5.487272 1.786585 0.000000 4.375859 5.619173 7.398130 6.864253 8.085465 6.118528 6.927052 3.580710 4.729774 2.186139 4.117958 4.100906 4.469871 6.136697 1.105362 4.453689 4.905993 5.439393 5.857902 6.130776 7.355838 5.607602 4.800696 4.791458 2.473223 2.528289 5.171880 3.815688 6.916828 6.458092 6.408915 1.780835 1.781752 0.000000 5.562463 8.294846 8.938693 6.662276 8.202794 8.020204 7.030621 2.940055 2.828140 3.509702 2.213588 4.363152 5.518073 3.323809 4.420866 1.104717 4.912484 6.800266 6.310252 7.206735 8.704461 6.768173 2.172275 3.809036 4.347886 2.990420 2.538394 3.101932 3.873851 2.860898 4.234517 4.117849 5.156618 5.139073 0.000000 5.547448 7.955241 8.993022 6.605673 8.318234 7.906778 7.054893 2.935859 3.545303 2.793730 2.212699 4.342127 5.482381 4.521637 3.183435 1.104426 4.906996 6.741477 6.301237 7.164215 8.631362 6.892227 3.027554 4.340457 3.806616 2.197162 3.099721 2.542213 5.232987 4.262628 5.252986 2.662509 4.082429 3.753627 1.786053 0.000000 6.452388 8.820995 9.513195 5.972912 7.867420 8.541097 6.638963 3.571849 4.111684 4.091721 2.179439 4.737237 6.092771 4.515337 4.413493 1.105405 4.862996 7.203951 6.212496 7.326848 8.745824 7.815338 3.746105 5.137106 5.137911 3.767710 2.468629 2.469390 5.281527 3.853839 5.180495 3.713201 5.052469 5.196160 1.779426 1.779785 0.000000 4.555279 5.953246 6.115833 2.317731 3.806358 5.322529 2.562197 2.794224 3.894308 3.963646 2.412295 2.170954 3.416197 3.917209 4.058086 3.885273 1.089827 3.849880 2.134147 3.435258 4.719960 5.849635 4.625038 4.574132 4.603318 4.704813 2.095519 2.135492 5.011053 3.749720 3.572021 3.946172 3.695585 5.151917 4.505053 4.525501 4.148562 0.000000 5.871835 4.662598 3.977246 3.842243 2.337080 3.862982 2.739194 6.464370 7.378221 7.122349 6.930989 4.947191 4.635227 7.366216 6.874041 8.464177 4.130945 3.412053 2.764146 2.168265 1.099838 6.403962 8.405339 7.403707 7.108900 8.199396 6.772413 6.536248 8.216346 7.687408 6.470953 7.243960 5.870570 7.606341 9.040240 8.864695 8.865341 4.779028 0.000000 5.543676 4.507509 3.011477 4.649655 2.769915 3.387773 3.362899 6.548544 7.106321 7.378580 7.210314 5.010045 4.449450 6.865830 7.489321 8.744502 4.411842 3.143788 3.102095 2.165830 1.103841 5.760719 8.199579 7.003352 7.221159 8.421900 6.924901 7.081341 7.542386 7.312996 5.845613 7.980281 6.594516 8.254502 9.122751 9.244245 9.244528 5.193528 1.766328 0.000000 5.093049 3.240151 2.421376 5.248901 3.852344 2.483170 4.072754 6.479721 7.215918 6.940752 7.318824 4.952154 4.138069 7.350722 6.842624 8.824422 4.619479 2.724003 3.455605 2.180787 1.100412 5.282152 8.268048 6.973466 6.650231 8.035632 7.301542 7.076709 8.069867 7.910877 6.456421 7.461196 5.854114 7.424221 9.296738 9.120337 9.417803 5.532249 1.793055 1.778457 0.000000 2.127985 2.305459 3.345832 7.927059 7.590611 2.691574 7.069642 5.002364 4.961163 4.803741 6.543567 4.395368 3.070070 5.713016 5.493570 7.525356 5.474949 3.336531 5.617914 4.740190 5.537555 1.101755 5.706265 4.031530 3.825690 5.535389 6.947157 6.860639 5.971278 6.726849 5.365394 6.540453 5.166907 5.659181 7.583729 7.501386 8.541465 6.480815 6.481208 5.950868 5.164893 0.000000 2.051046 3.932710 4.490283 8.187361 8.070780 3.947751 7.448216 4.474989 3.896278 4.461268 6.015261 4.297001 3.305840 4.573062 5.589572 6.781194 5.544856 4.074860 6.002871 5.436254 6.489243 1.100302 4.510750 2.823038 3.537499 4.933829 6.351390 6.603687 4.579629 5.653001 4.441752 6.545551 5.562444 5.851723 6.593712 6.836047 7.839515 6.412905 7.446440 6.761035 6.371377 1.809122 0.000000 2.141930 3.086932 2.852893 7.264243 6.730559 2.612903 6.327232 4.721091 4.388840 5.091853 6.174281 3.962370 2.714157 4.662221 6.018657 7.259718 4.887425 2.893516 4.952077 4.142569 4.990735 1.104409 5.297316 3.543600 4.333021 5.827065 6.295468 6.640960 4.827006 5.698886 4.105895 6.925758 5.685983 6.475738 7.192906 7.497892 8.217430 5.877024 6.024757 5.115428 4.881454 1.812322 1.805375 0.000000 C15H22N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:14,15,16,21,22,9,10,11,17,20,12,19,18,13,8,7,6,4,5,2,3,1/E:(1,2,3)(6,7,8)(18,19)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:44OO1O1O1O1NNCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s8;s8;s1s12;s9;s10;s11;s12;s6s13;s7s17;s18s19;s20;s1;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3273544 0.2421725 0.1688979 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= 15576 NPrTT= 79134 LenC2= 13958 LenP2D= 44230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.68D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1068.14844561308 -1068.31051817623 -0.162072563149 -1066.52333733125 1.787180844987 -1066.45839119861 0.064946132641 -1066.45846133025 -0.000070131648 -1064.97083124745 1.487630082808 -1066.13298719732 -1.162155949873 -1052.91327421227 13.219712985053 -1067.24008073069 -14.326806518424 -1068.47500891465 -1.234928183965 -1068.69333627077 -0.218327356118 -1068.56189735187 0.131438918902 -1068.78925947495 -0.227362123077 -1068.87046609836 -0.081206623410 -1068.87391858245 -0.003452484095 -1068.88179809923 -0.007879516779 -1068.88376044793 -0.001962348699 -1068.88382729025 -0.000066842324 -1068.88383744081 -0.000010150558 -1068.88383961869 -0.000002177881 -1068.88384078788 -0.000001169186 -1068.88384157014 -0.000000782259 -1068.88384176353 -0.000000193388 -1068.88384178007 -0.000000016547 -1068.88384178550 -0.000000005422 -1068.88384178593 -0.000000000437 -1068.88384178605 -0.000000000121 -1068.88384178603 0.000000000028 -1068.88384179 28 1.063897443182e+03 -6.433404799897e+03 2.331337622779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 7.35D+02 1.74D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 8.64D+02 9.53D+00. 132 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.29D+00 1.46D-01. 132 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 9.97D-04 3.35D-03. 79 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.32D-07 4.41D-05. 10 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.40D-11 4.06D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.29D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 620 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.475 4.531 238.637 6.960 0.323 146.241 487.373 18.192 520.478 67.035 15.191 283.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8272.299S 2017-12-20T07:58:40.000+01:00 -18.83336 -18.82487 -18.82468 -18.80342 -18.80225 -14.23270 -14.21486 -10.02181 -9.99477 -9.98445 -9.97873 -9.97671 -9.95207 -9.94317 -9.93451 -9.91196 -9.90254 -9.89922 -9.89524 -9.89153 -9.89052 -9.88567 -1.13286 -1.11204 -1.01082 -0.97582 -0.95562 -0.84368 -0.78196 -0.77285 -0.73531 -0.69881 -0.69158 -0.68382 -0.67833 -0.64689 -0.62654 -0.61363 -0.57488 -0.56800 -0.54567 -0.54256 -0.51416 -0.50920 -0.49536 -0.48309 -0.47445 -0.47205 -0.46620 -0.45532 -0.44524 -0.43634 -0.43116 -0.42815 -0.41906 -0.40371 -0.40118 -0.39310 -0.37796 -0.37018 -0.36597 -0.36370 -0.35887 -0.35843 -0.35418 -0.33124 -0.32570 -0.32273 -0.31795 -0.31264 -0.30897 -0.29345 -0.29073 -0.28851 -0.28526 -0.27642 -0.27467 -0.27045 -0.26650 -0.25899 -0.24838 -0.24280 -0.23083 -0.15627 -0.13978 -0.07440 -0.06140 0.00094 0.03441 0.05280 0.05895 0.06754 0.07051 0.08344 0.08856 0.09356 0.09795 0.11020 0.11785 0.12210 0.12566 0.12840 0.13266 0.13501 0.13708 0.14022 0.14268 0.14864 0.15166 0.15404 0.15617 0.16291 0.16515 0.16921 0.17234 0.17328 0.18168 0.18585 0.18932 0.19718 0.20376 0.20653 0.20907 0.21383 0.21980 0.22547 0.23191 0.23302 0.24492 0.24727 0.25047 0.25747 0.26667 0.27713 0.28201 0.28825 0.29429 0.30107 0.30922 0.31188 0.32345 0.32891 0.33120 0.33755 0.34491 0.35048 0.35541 0.36465 0.36937 0.37529 0.38423 0.40085 0.40748 0.41309 0.42034 0.42340 0.43166 0.43808 0.44921 0.46100 0.47415 0.47709 0.48418 0.50259 0.50574 0.51975 0.53196 0.53669 0.54613 0.55061 0.55927 0.56785 0.58334 0.59162 0.59740 0.59956 0.62245 0.62971 0.63507 0.64337 0.65432 0.66305 0.68967 0.69897 0.71347 0.71737 0.72341 0.75458 0.75892 0.77498 0.80306 0.81599 0.82243 0.85790 0.87144 0.87493 0.89941 0.90644 0.91215 0.91968 0.93903 0.94655 0.94974 0.98319 1.00877 1.02158 1.02460 1.05065 1.05258 1.07181 1.08251 1.09311 1.09641 1.10354 1.11113 1.12357 1.13022 1.13563 1.14155 1.14836 1.15278 1.16786 1.17111 1.19499 1.20983 1.22092 1.23149 1.25375 1.28890 1.31661 1.33602 1.34878 1.37336 1.38363 1.39427 1.45902 1.54069 1.55998 1.62570 1.67709 1.73219 1.78596 22.28434 22.49139 22.54062 22.56368 22.59170 22.59672 22.60677 22.61926 22.64845 22.66411 22.67079 22.68893 22.70497 22.73283 22.78887 31.30765 31.34640 41.44817 41.45769 41.50527 41.53930 41.54724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O N N C 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 -0.260527 -0.186975 -0.176161 -0.203757 -0.197125 -0.031640 -0.000284 0.300629 -0.428104 -0.444185 -0.449404 0.398425 0.007833 -0.726257 -0.723131 -0.761738 -0.646612 0.180862 0.272785 0.224443 -0.763349 -0.529589 0.205236 0.230601 0.249478 0.203018 0.209369 0.220436 0.218145 0.222089 0.221276 0.219929 0.225432 0.219313 0.222358 0.227236 0.222588 0.312822 0.248011 0.273773 0.232841 0.273459 0.245356 0.241094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.260527 -0.186975 -0.176161 -0.203757 -0.197125 -0.031640 -0.000284 0.300629 0.007733 0.008312 -0.019599 0.398425 0.007833 -0.064747 -0.058457 -0.089555 -0.333790 0.180862 0.272785 0.224443 -0.008723 0.230320 0.00000 -1.45871401e+00 -1.40719230e+00 4.58654111e-01 2.44474715e+02 4.53053109e+00 2.38637176e+02 6.95955559e+00 3.22788545e-01 1.46241410e+02 -10.9986 -8.3343 0.0007 0.0009 0.0011 4.2136 26.5923 42.6103 45.8704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4861 42.5419 45.8684 58.8803 74.2088 79.8826 86.8069 91.3432 117.0700 123.9907 141.0140 148.8185 160.1412 178.0180 184.2191 211.5432 213.2072 226.3431 236.9116 248.3963 264.0191 299.7908 313.2565 321.1396 330.9240 340.4061 342.9924 353.1603 367.7457 391.2985 416.8321 420.0385 477.0729 500.0651 543.3074 549.6856 598.7676 605.1669 650.5601 672.1111 703.5234 706.9334 717.9120 741.0512 749.9687 759.7444 795.4754 805.3058 845.9392 891.0790 900.6880 920.1995 928.2310 947.5846 1016.5035 1018.3212 1028.4108 1035.3251 1039.7229 1051.8297 1058.2175 1074.8846 1081.8552 1106.6360 1124.6674 1153.4319 1155.5690 1176.1976 1187.1209 1202.7764 1224.9972 1235.0568 1257.6438 1258.0009 1290.7672 1304.3192 1320.8527 1325.4646 1339.6112 1347.9078 1357.2763 1364.0929 1378.3604 1390.3830 1390.8438 1394.4606 1405.4311 1430.2155 1452.1901 1459.2345 1463.4394 1464.9906 1470.6750 1476.3553 1479.4721 1481.8570 1482.4297 1483.0874 1485.4235 1491.5430 1497.8702 1501.6991 1550.2450 1588.7374 2977.7272 2978.7107 2982.3985 2985.0856 2994.0817 2994.7722 3002.5999 3015.6941 3027.4071 3055.1816 3057.5741 3070.9442 3072.1545 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