Gaussian 09 GINC-KIMIK2032 CBGUSER 000005711 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:13,6,7,9,10,15,16,17,18,11,5,8,14,12,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.2,18.1/rA:39O1NNN2CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s2s5;s1s3s8;s11;s3;s14;s14;s4s15;s4s16;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s13;s13;s13;s2;s2;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7036.inp" -scrdir="/scratch/" chk=000005711.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 000005711 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 17 18 12 11 33 34 12 14 35 17 18 6 7 11 19 9 20 21 10 22 23 9 10 12 24 25 26 27 28 13 29 30 31 32 15 16 17 36 18 37 38 39 1.2268 1.4615 1.0196 1.019 1.3891 1.4151 1.0177 1.3519 1.3518 1.5346 1.5346 1.5277 1.1 1.5272 1.0974 1.0948 1.5273 1.0954 1.0975 1.5286 1.5288 1.4978 1.0984 1.098 1.097 1.0971 1.0982 1.5253 1.0973 1.0941 1.0956 1.0966 1.3805 1.3803 1.3855 1.0843 1.3856 1.0786 1.085 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 33 12 12 14 17 6 6 6 7 7 11 5 5 5 9 9 20 5 5 5 10 10 22 9 9 9 10 10 12 6 6 6 8 8 25 7 7 7 8 8 27 2 2 2 5 5 13 1 1 3 11 11 11 30 30 31 3 3 15 14 14 17 14 14 18 4 4 15 4 4 16 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 33 34 34 14 35 35 18 7 11 19 11 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 12 24 12 24 24 8 25 26 25 26 26 8 27 28 27 28 28 5 13 29 13 29 29 3 8 8 30 31 32 31 32 32 15 16 16 17 36 36 18 37 37 15 38 38 16 39 39 109.6874 110.0775 105.3766 127.4846 117.7241 114.7901 116.3689 110.8534 110.6649 107.8291 110.671 107.6759 109.0376 111.649 110.1122 111.2007 109.3015 107.3081 107.1203 111.6852 111.5048 110.1072 107.0025 109.2189 107.1622 111.4425 109.8804 107.719 109.2706 108.9658 109.5288 111.5393 108.4725 109.5289 110.7287 110.0293 106.3949 111.551 109.2775 109.3493 110.206 110.0875 106.2219 109.3574 110.3683 107.8406 110.9771 110.1912 108.0467 128.0788 120.8024 111.1185 111.8765 111.7943 110.7447 108.5648 106.0673 107.5323 119.4062 119.4029 121.1909 117.1842 122.2901 120.5257 117.1738 125.9262 116.8999 124.0336 115.1721 120.7944 124.0486 115.1162 120.8352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 34 14 14 35 35 12 12 35 35 18 18 17 17 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 10 10 10 12 12 12 24 24 24 9 9 9 12 12 12 24 24 24 9 9 10 10 24 24 2 2 2 5 5 5 29 29 29 3 3 16 16 3 3 15 15 14 14 36 36 14 14 37 37 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 13 29 5 13 29 1 8 1 8 15 16 15 16 15 38 16 39 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 2 13 29 2 13 29 2 13 29 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 17 36 17 36 18 37 18 37 4 38 4 38 4 39 4 39 -171.5214 -49.1648 68.6514 72.9714 -164.6721 -46.8558 0.1977 -179.9952 -179.3884 0.4188 -179.9512 0.0339 -0.3548 179.6303 0.0006 -179.9987 -0.0144 -179.9997 54.7903 -66.8151 174.6108 177.9788 56.3735 -62.2006 -62.844 175.5507 56.9766 -54.7379 -174.4015 66.7835 -177.9229 62.4135 -56.4016 62.9898 -56.6738 -175.4889 -178.18 59.8287 -59.8084 -54.8859 -176.8772 63.4857 63.3752 -58.6161 -178.2532 -55.0148 67.1965 -177.0666 67.0581 -170.7306 -54.9936 -177.1029 -54.8916 60.8453 54.8944 177.0045 -67.1154 177.1788 -60.7111 55.169 -67.1394 54.9707 170.8508 54.6689 -66.2341 176.4316 175.9383 55.0353 -62.2989 -64.8063 174.2907 56.9564 -54.6029 -176.1764 66.9801 -176.227 62.1995 -54.6439 64.1297 -57.4438 -174.2873 -31.1097 149.0671 91.4537 -88.3696 -149.2509 30.9258 168.5629 -69.4288 50.4637 -70.0372 51.9712 171.8636 50.8735 172.8818 -67.2257 179.9857 -0.0132 0.001 -179.998 -179.998 0.0385 -0.0132 -179.9767 0.0058 -179.9949 -179.9952 0.0041 0.0207 -179.9948 179.9875 -0.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9691 LenP2D= 31174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.18D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00168 0.00313 0.00432 0.00511 0.00552 0.00630 0.00896 0.01320 0.01624 0.01872 0.01962 0.02011 0.02136 0.02285 0.02296 0.02311 0.02315 0.02322 0.02398 0.02521 0.03636 0.03722 0.03817 0.04030 0.04114 0.04377 0.04659 0.04822 0.04833 0.04912 0.05244 0.05460 0.05481 0.05530 0.05656 0.05675 0.05956 0.06110 0.06966 0.08090 0.08120 0.08350 0.08405 0.08820 0.09231 0.12230 0.12660 0.14120 0.14986 0.15367 0.15780 0.15863 0.15971 0.15999 0.16002 0.16022 0.16090 0.16190 0.16406 0.17429 0.18304 0.20563 0.21985 0.22373 0.22742 0.23020 0.23662 0.23972 0.25360 0.26784 0.27502 0.28109 0.28841 0.29107 0.29858 0.30903 0.31428 0.32499 0.33648 0.33747 0.33807 0.33905 0.33933 0.33935 0.34006 0.34034 0.34042 0.34170 0.34286 0.34385 0.34398 0.35105 0.35342 0.35391 0.35476 0.35865 0.36696 0.38609 0.43195 0.43809 0.44306 0.44791 0.44956 0.46901 0.48783 0.48900 0.53240 0.53834 0.56090 0.87482 RFO step: Lambda=-1.54978868D-08. 1 2 0.00040090 0.00000008 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.39138 2.80238 1.93712 1.93559 2.65334 2.67715 1.93337 2.58489 2.58472 2.93034 2.93312 2.94497 2.09917 2.92002 2.10074 2.08987 2.91985 2.09072 2.10240 2.93983 2.93290 2.89567 2.10217 2.09243 2.09335 2.09292 2.09127 2.91773 2.12040 2.08380 2.08879 2.09258 2.68732 2.68550 2.66189 2.07284 2.66756 2.06051 2.07102 2.07100 1.97949 2.00075 1.94665 2.24601 2.01964 2.01750 2.02654 1.91270 1.95209 1.90202 1.94720 1.88185 1.86562 1.96551 1.90190 1.92643 1.91177 1.89334 1.86203 1.96662 1.91640 1.90370 1.88905 1.91143 1.87438 1.91444 1.91469 1.89025 1.92589 1.89502 1.92308 1.94742 1.92074 1.92008 1.88290 1.92285 1.86783 1.94946 1.92043 1.92133 1.92063 1.88322 1.86661 1.92192 1.87814 1.95713 1.96035 1.86578 1.88139 2.14893 2.13146 2.00271 1.95220 1.91979 1.93199 1.90041 1.87171 1.88584 2.06325 2.15972 2.06022 2.07915 2.11254 2.09150 2.06138 2.10237 2.11943 2.16127 2.02256 2.09935 2.17781 2.01707 2.08830 -2.84915 -0.70721 1.35887 1.17048 -2.97075 -0.90468 0.01228 -3.11585 -3.13851 0.01655 3.12561 -0.01569 -0.00680 3.13509 -0.00030 -3.14144 0.00042 -3.14115 0.94360 -1.18141 3.06245 3.11244 0.98743 -1.05190 -1.11188 3.04630 1.00697 -0.94091 -3.04794 1.18568 -3.11260 1.06355 -0.98601 1.12713 -0.97991 -3.02947 -3.09480 1.09554 -0.96458 -0.94537 -3.03822 1.18485 1.10789 -0.98495 -3.04507 -0.98163 1.10798 -3.12131 1.13776 -3.05581 -1.00192 -3.11921 -1.02960 1.02429 0.97728 3.11578 -1.11444 3.09991 -1.04478 1.00818 -1.14493 0.99357 3.04654 0.96945 -1.14237 3.10754 3.08755 0.97573 -1.05754 -1.09604 3.07533 1.04206 -0.96732 -3.10570 1.14669 -3.07867 1.06613 -0.96466 1.09521 -1.04317 -3.07397 -1.14815 1.98012 0.96305 -2.19186 3.05551 -0.09940 3.07247 -1.09652 0.98630 -1.09261 1.02158 3.10440 0.95826 3.07244 -1.12792 -3.14035 -0.00007 0.00096 3.14125 3.14045 -0.00087 -0.00085 3.14102 -0.00039 3.14073 -3.14069 0.00043 0.00016 -3.14145 3.14147 -0.00014 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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0.00053 0.00048 0.00055 0.00057 0.00051 -0.00007 -0.00008 -0.00002 -0.00009 -0.00010 -0.00004 -0.00007 -0.00008 -0.00002 -0.00003 -0.00008 -0.00010 -0.00006 -0.00010 -0.00013 -0.00002 -0.00007 -0.00009 -0.00001 0.00000 0.00000 -0.00009 -0.00008 -0.00008 -0.00005 -0.00004 -0.00005 0.00006 0.00010 0.00011 0.00007 0.00011 0.00012 0.00006 0.00011 0.00011 -0.00001 0.00008 -0.00003 0.00006 -0.00002 0.00007 0.00051 0.00044 0.00046 0.00056 0.00049 0.00051 0.00061 0.00054 0.00056 -0.00004 -0.00002 -0.00003 -0.00001 0.00005 0.00006 0.00004 0.00005 0.00001 0.00005 -0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00008 0.00002 0.00001 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00001 0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00006 0.00005 -0.00001 0.00004 -0.00003 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00004 -0.00008 -0.00004 0.00010 -0.00002 0.00000 0.00003 0.00005 -0.00001 -0.00009 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00006 -0.00003 0.00011 -0.00006 -0.00007 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00005 -0.00005 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00041 0.00044 0.00038 0.00052 0.00055 0.00049 -0.00010 -0.00039 -0.00004 -0.00033 0.00019 0.00018 0.00013 0.00011 0.00000 -0.00005 0.00003 -0.00007 0.00008 0.00007 0.00006 0.00012 0.00012 0.00010 0.00014 0.00013 0.00012 -0.00003 -0.00012 -0.00005 -0.00005 -0.00014 -0.00007 -0.00011 -0.00021 -0.00014 0.00043 0.00043 0.00041 0.00043 0.00043 0.00041 0.00047 0.00047 0.00045 -0.00007 -0.00007 -0.00002 -0.00007 -0.00007 -0.00002 -0.00007 -0.00007 -0.00002 -0.00007 -0.00011 -0.00016 -0.00008 -0.00012 -0.00017 -0.00004 -0.00008 -0.00013 -0.00001 0.00000 -0.00002 -0.00007 -0.00005 -0.00008 -0.00006 -0.00004 -0.00007 0.00010 0.00016 0.00016 0.00007 0.00013 0.00013 0.00012 0.00018 0.00018 -0.00028 0.00001 -0.00026 0.00003 -0.00029 0.00000 0.00033 0.00026 0.00028 0.00042 0.00035 0.00038 0.00044 0.00037 0.00039 -0.00005 -0.00001 -0.00003 0.00001 0.00007 0.00008 0.00005 0.00006 0.00000 0.00005 -0.00003 0.00002 -0.00005 0.00005 -0.00007 0.00004 2.39137 2.80246 1.93714 1.93560 2.65337 2.67718 1.93337 2.58488 2.58473 2.93034 2.93310 2.94501 2.09918 2.92008 2.10074 2.08988 2.91987 2.09071 2.10241 2.93983 2.93287 2.89572 2.10218 2.09243 2.09336 2.09293 2.09128 2.91770 2.12038 2.08381 2.08879 2.09259 2.68731 2.68547 2.66191 2.07284 2.66759 2.06051 2.07102 2.07100 1.97949 2.00071 1.94660 2.24600 2.01967 2.01748 2.02655 1.91267 1.95210 1.90197 1.94725 1.88184 1.86566 1.96548 1.90190 1.92646 1.91179 1.89332 1.86203 1.96667 1.91632 1.90367 1.88915 1.91141 1.87438 1.91448 1.91474 1.89024 1.92581 1.89505 1.92307 1.94740 1.92073 1.92011 1.88291 1.92281 1.86787 1.94947 1.92039 1.92134 1.92062 1.88328 1.86659 1.92203 1.87808 1.95706 1.96035 1.86578 1.88140 2.14896 2.13146 2.00269 1.95223 1.91975 1.93203 1.90036 1.87171 1.88586 2.06324 2.15970 2.06025 2.07913 2.11254 2.09151 2.06137 2.10242 2.11940 2.16127 2.02257 2.09935 2.17780 2.01707 2.08831 -2.84875 -0.70677 1.35924 1.17100 -2.97021 -0.90420 0.01218 -3.11624 -3.13854 0.01622 3.12580 -0.01552 -0.00667 3.13520 -0.00030 -3.14149 0.00045 -3.14122 0.94367 -1.18134 3.06251 3.11256 0.98755 -1.05179 -1.11174 3.04643 1.00709 -0.94093 -3.04807 1.18563 -3.11265 1.06341 -0.98609 1.12701 -0.98012 -3.02961 -3.09437 1.09597 -0.96417 -0.94494 -3.03779 1.18526 1.10836 -0.98449 -3.04463 -0.98170 1.10791 -3.12133 1.13770 -3.05588 -1.00194 -3.11928 -1.02967 1.02427 0.97721 3.11567 -1.11461 3.09983 -1.04490 1.00801 -1.14496 0.99349 3.04641 0.96943 -1.14236 3.10752 3.08748 0.97569 -1.05762 -1.09610 3.07529 1.04199 -0.96722 -3.10555 1.14685 -3.07860 1.06626 -0.96453 1.09533 -1.04300 -3.07379 -1.14843 1.98013 0.96279 -2.19183 3.05522 -0.09940 3.07280 -1.09627 0.98658 -1.09218 1.02193 3.10478 0.95869 3.07281 -1.12753 -3.14040 -0.00008 0.00093 3.14125 3.14052 -0.00078 -0.00080 3.14108 -0.00039 3.14078 -3.14072 0.00045 0.00010 -3.14140 3.14141 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001716 0.000401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.721585e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 17 18 12 11 33 34 12 14 35 17 18 6 7 11 19 9 20 21 10 22 23 9 10 12 24 25 26 27 28 13 29 30 31 32 15 16 17 36 18 37 38 39 1.2655 1.483 1.0251 1.0243 1.4041 1.4167 1.0231 1.3679 1.3678 1.5507 1.5521 1.5584 1.1108 1.5452 1.1117 1.1059 1.5451 1.1064 1.1125 1.5557 1.552 1.5323 1.1124 1.1073 1.1078 1.1075 1.1067 1.544 1.1221 1.1027 1.1053 1.1073 1.4221 1.4211 1.4086 1.0969 1.4116 1.0904 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 33 12 12 14 17 6 6 6 7 7 11 5 5 5 9 9 20 5 5 5 10 10 22 9 9 9 10 10 12 6 6 6 8 8 25 7 7 7 8 8 27 2 2 2 5 5 13 1 1 3 11 11 11 30 30 31 3 3 15 14 14 17 14 14 18 4 4 15 4 4 16 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 33 34 34 14 35 35 18 7 11 19 11 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 12 24 12 24 24 8 25 26 25 26 26 8 27 28 27 28 28 5 13 29 13 29 29 3 8 8 30 31 32 31 32 32 15 16 16 17 36 36 18 37 37 15 38 38 16 39 39 113.4164 114.6343 111.535 128.6871 115.7167 115.5943 116.1123 109.5899 111.8467 108.978 111.5661 107.8219 106.8922 112.6154 108.9707 110.3765 109.5366 108.4801 106.6867 112.6793 109.8018 109.0742 108.2347 109.5171 107.3939 109.6894 109.7037 108.3036 110.3454 108.5767 110.1846 111.5788 110.0503 110.0126 107.8823 110.1711 107.0189 111.6961 110.0324 110.0839 110.0441 107.9003 106.9491 110.1179 107.6094 112.1355 112.3197 106.9014 107.7956 123.1245 122.1238 114.747 111.853 109.9957 110.6948 108.8854 107.2411 108.0508 118.2153 123.7427 118.042 119.1264 121.0396 119.834 118.1083 120.4571 121.4346 123.8316 115.8843 120.284 124.7794 115.5698 119.6508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 34 34 34 14 14 35 35 12 12 35 35 18 18 17 17 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 10 10 10 12 12 12 24 24 24 9 9 9 12 12 12 24 24 24 9 9 10 10 24 24 2 2 2 5 5 5 29 29 29 3 3 16 16 3 3 15 15 14 14 36 36 14 14 37 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 13 29 5 13 29 1 8 1 8 15 16 15 16 15 38 16 39 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 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2.861454 3.373518 2.187788 2.165473 2.797053 1.106651 4.300896 2.707311 5.319362 5.123679 6.355795 5.404333 7.528705 6.781686 2.671952 4.067673 4.190999 2.485614 3.102448 3.079554 2.595344 3.806395 1.779296 0.000000 6.775292 2.170748 6.895064 11.171066 2.168967 2.742839 2.845570 4.572967 4.180459 4.248309 1.122066 6.097661 2.168393 8.310246 9.083691 9.161692 10.480441 10.543996 3.070285 2.477578 3.098236 3.257228 2.596719 4.440606 4.768187 4.833867 4.932972 4.831846 0.000000 7.109691 3.421478 7.612452 11.709023 2.872544 2.804568 4.331839 5.340527 4.230531 5.369274 2.206208 6.676707 1.102698 8.943229 9.832075 9.608407 11.160348 10.972460 3.156521 3.032757 2.172700 4.836976 4.546879 5.509222 4.482376 4.642049 6.348240 5.593779 2.491891 0.000000 7.081677 2.712112 8.058979 12.123615 2.813030 3.469051 4.218287 5.657239 4.686085 5.268081 2.184693 6.906222 1.105342 9.368893 10.428284 9.842626 11.725938 11.232785 2.529706 4.077435 3.036554 4.362182 4.763267 6.084840 4.592684 5.378325 6.234093 5.200782 3.092617 1.796317 0.000000 8.265358 2.671772 8.846074 13.049603 3.538750 4.115525 4.758373 6.440030 5.593736 6.084299 2.195122 7.857847 1.107347 10.223860 11.128668 10.892610 12.488493 12.288208 3.760983 4.268261 3.775062 4.900696 4.920981 6.579360 5.809101 6.186613 6.934999 6.296057 2.540944 1.779324 1.790679 0.000000 8.062586 1.025081 8.736539 12.958305 3.398444 4.661393 3.949944 6.291797 5.955896 5.417109 2.111442 7.698927 2.550179 10.120021 11.067791 10.753266 12.427709 12.161381 3.584473 4.858493 4.833413 3.581354 4.140652 6.457199 6.143999 6.828299 6.008206 5.615309 2.627612 3.596022 2.832722 2.342900 0.000000 7.019566 1.024269 7.564655 11.736157 2.815808 4.230480 2.688520 5.224053 5.283758 4.151129 2.124746 6.591496 3.373894 8.926726 9.844192 9.589533 11.191008 10.977595 3.191074 4.375966 4.777525 2.123527 2.813017 5.339634 5.563402 6.245145 4.544452 4.479664 2.488495 4.264613 3.701183 3.594050 1.694324 0.000000 3.221175 7.605014 1.023098 4.781571 5.437606 4.678999 4.791309 2.533500 3.581496 3.724555 6.714840 2.065156 7.701226 2.075091 2.552478 3.382392 3.955203 4.504422 5.951666 4.525629 5.514276 5.680050 4.651603 2.119329 4.239805 3.417298 3.669789 4.361520 6.534660 7.428258 8.049455 8.637283 8.563387 7.382960 0.000000 4.923398 9.904614 2.675301 3.425607 7.772697 6.927225 7.088233 4.867803 5.801583 5.990501 9.005099 4.077236 9.967851 2.198657 1.096899 3.444867 2.173643 3.850698 8.289121 6.668672 7.676563 7.928867 6.847941 4.410867 6.389364 5.402165 5.744726 6.562156 8.730046 9.613368 10.349862 10.880275 10.850926 9.629794 2.345797 0.000000 2.218417 9.256818 2.770976 3.440674 7.036850 6.530020 6.536015 4.340966 5.022892 5.030883 8.584776 2.819140 9.356884 2.186173 3.435140 1.090376 3.865816 2.187927 6.939640 6.983028 7.118917 7.122189 6.992457 4.924660 4.782082 5.004877 5.019670 4.787716 8.866090 9.191258 9.257802 10.435529 10.260525 9.149340 3.774630 4.363948 0.000000 6.396769 12.240814 4.610484 2.093084 10.052788 9.204755 9.362812 7.049775 7.925085 8.106216 11.372972 5.932896 12.290961 3.439608 2.177672 3.871493 1.095937 3.301015 10.438499 9.056145 9.882189 10.136429 9.228493 6.782763 8.312860 7.466368 7.792956 8.486137 11.173312 11.917538 12.579866 13.248368 13.213083 11.963875 4.664106 2.506980 4.961128 0.000000 4.740384 11.755745 4.665349 2.089456 9.529054 8.930758 8.978541 6.718629 7.405744 7.463201 11.067242 5.190310 11.832454 3.427521 3.850291 2.173564 3.298759 1.095928 9.459039 9.287863 9.482716 9.554986 9.339644 7.118675 7.212963 7.202505 7.304578 7.270024 11.284654 11.604074 11.747482 12.911812 12.764247 11.607257 5.489937 4.945785 2.522539 4.173475 0.000000 1.5932061 0.1296535 0.1289245 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= 211 211 212 212 212 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9570 LenP2D= 30639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.36D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 211 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -784.101079367288 -784.098372207670 0.002707159618 -784.400134562506 -0.301762354836 -784.315994271562 0.084140290944 -784.496844675065 -0.180850403503 -784.518328162258 -0.021483487193 -784.518752263496 -0.000424101238 -784.518810035040 -0.000057771545 -784.518814041408 -0.000004006368 -784.518767950983 0.000046090425 -784.518766974899 0.000000976084 -784.518768465054 -0.000001490155 -784.518768460312 0.000000004742 -784.518768489882 -0.000000029570 -784.518768492432 -0.000000002550 -784.518768492496 -0.000000000065 -784.518768492545 -0.000000000049 -784.518768493 17 7.818658628268e+02 -4.405092802938e+03 1.549256594705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65522976e+00 1.37195407e+00 1.32768261e+00 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 8 7 7 7 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 -0.020167589 -0.040477294 -0.030672965 0.010762710 0.008302353 -0.011012827 -0.019655338 0.003032950 -0.000336693 -0.016238313 0.000472893 -0.001541815 -0.001998108 0.002230964 0.007435991 -0.005437692 -0.001135346 -0.000695730 -0.004606529 -0.001318566 -0.003360698 0.009328431 -0.005484961 0.003181930 0.005349628 -0.002885572 0.001338496 0.001718821 0.006838267 -0.002841692 0.000476227 -0.009198235 -0.002284389 0.015172624 0.033484485 0.028248226 0.007438712 -0.000496602 0.001489741 0.048056939 -0.004913819 0.000580291 -0.005628037 0.014932453 0.009117167 -0.014839159 -0.022717502 -0.016159819 -0.016692192 0.007521323 0.003210706 -0.015018280 -0.003939318 -0.003993654 0.003805362 -0.001731197 -0.006169840 0.002062028 0.004560196 0.007700456 0.005802237 -0.003915742 0.000412533 0.005645232 0.002638983 -0.004794671 0.000964456 0.004142399 0.008603688 0.001033046 0.005848896 0.006865164 -0.004014731 -0.000812950 -0.005147466 -0.003799477 -0.003888143 0.004070017 -0.004908933 0.006127209 -0.000963727 -0.000450214 -0.004983380 -0.004545548 -0.006257448 -0.000474777 0.016587213 -0.002460606 -0.003193181 0.004041579 -0.001115026 -0.002266055 -0.005603460 0.007501147 0.002219740 0.000198297 0.012628502 -0.001991509 -0.003641016 -0.008265083 0.008103697 -0.004743731 0.005385697 0.001013917 0.001889909 0.003141965 0.005589790 0.003918248 0.011403056 -0.001203089 0.000318790 -0.004125418 0.006037275 0.003454717 -0.001998642 -0.006070550 -0.004153415 0.048056939 0.010387366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.539524654065 -784.539543570925 -0.000018916860 -784.539543581059 -0.000000010134 -784.539543649409 -0.000000068350 -784.539543658823 -0.000000009414 -784.539543662571 -0.000000003748 -784.539543662623 -0.000000000053 -784.539543662644 -0.000000000021 -784.539543662661 -0.000000000017 -784.539543663 9 7.805696607757e+02 -4.351517292105e+03 1.523299294742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13251 0.85917 0.97348 0.85852 1.31930 1.02575 1.03527 0.43898 0.32628 0.27244 1.15932 0.83115 0.82925 0.80090 0.94094 1.02410 1.10889 0.17428 0.29805 0.43947 1.15917 0.83108 0.82662 0.74703 0.97057 1.10049 1.04520 0.12098 0.37718 0.26906 1.15981 0.83031 0.89482 0.74499 1.15807 0.86008 0.89087 0.29025 0.16380 0.02324 1.17435 0.81409 0.72525 0.53853 0.85900 0.87028 0.88055 -0.03469 0.04569 0.06300 1.17428 0.81419 0.72055 0.64564 0.86494 0.91183 0.88394 0.08747 0.22166 0.15532 1.17429 0.81418 0.72022 0.64616 0.86671 0.88025 0.91282 0.09667 0.15955 0.21316 1.17431 0.81403 0.72243 0.61782 0.85884 0.88235 0.88764 0.04079 0.08563 0.10071 1.17430 0.81418 0.72188 0.64934 0.86400 0.86866 0.92275 0.09063 0.12877 0.21407 1.17429 0.81418 0.72121 0.65270 0.86226 0.91589 0.88002 0.09286 0.20189 0.14161 1.17442 0.81413 0.73016 0.57501 0.86302 0.85839 0.84232 0.08346 0.11129 0.05688 1.17458 0.81390 0.78927 0.29000 0.89998 0.76367 0.80273 0.10312 0.11748 0.07436 1.17425 0.81429 0.72552 0.69203 0.89634 0.88653 0.92615 0.19802 0.16861 0.25590 1.17442 0.81416 0.77144 0.26910 0.82076 0.84114 0.90284 -0.12119 0.07450 -0.05447 1.17432 0.81410 0.74648 0.54964 0.92000 0.83804 0.87748 0.04267 0.23506 0.18598 1.17434 0.81408 0.75270 0.54751 0.93197 0.81883 0.88029 0.01045 0.19289 0.16260 1.17444 0.81418 0.76977 0.48212 0.92472 0.79772 0.85606 0.15797 0.18492 0.14780 1.17444 0.81413 0.76809 0.51309 0.91069 0.80376 0.86154 0.15074 0.19353 0.15213 0.51335 0.26169 0.51309 0.29932 0.51618 0.26729 0.51531 0.27167 0.51334 0.29734 0.51678 0.28918 0.51049 0.25462 0.51502 0.28258 0.51485 0.28130 0.51001 0.25141 0.51585 0.29954 0.51278 0.26504 0.50809 0.26111 0.51101 0.28606 0.50324 0.22952 0.50496 0.22861 0.49661 0.19895 0.51351 0.26504 0.50347 0.19206 0.51642 0.24352 0.51606 0.24242 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 O N N N 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 -0.241686 -0.606351 -0.447380 -0.016221 0.063938 -0.479815 -0.484008 -0.184543 -0.448572 -0.456919 -0.109065 0.170917 -0.737632 0.507307 -0.383774 -0.285660 -0.309703 -0.342151 0.224965 0.187597 0.216528 0.213025 0.189321 0.194035 0.234894 0.202400 0.203850 0.238581 0.184605 0.222175 0.230802 0.202933 0.267246 0.266425 0.304445 0.221451 0.304465 0.240058 0.241520 0.00000 1.80141591e+00 1.14527776e+00 1.45406353e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5787 2.9110 3.6959 6.5649 -126.7316 -105.7501 -108.8065 0.8443 0.7647 2.2282 -12.9688 8.0126 4.9562 0.8443 0.7647 2.2282 227.1303 -2.6851 12.0979 -4.2384 40.4492 30.4093 -47.2710 4.0345 -0.4186 -25.0534 -11076.1261 -538.5824 -595.7540 53.9920 145.1606 -47.4146 3.2889 64.2252 22.7042 -1686.2117 -1767.4117 -173.9264 82.0811 -3.4279 -38.9157 0 -784.5395437 3.263E-9 1.098E-5 -9.6420152,5.9571713,3.6848438,0.6277021,0.5685624,1.6566319 C01 [X(C14H21N3O1)] 1.8014159 1.1452778 1.4540635 @ 0.000001674 0.000007652 -0.000012580 0.000027144 0.000001027 -0.000020698 0.000013465 0.000024791 -0.000001350 0.000001322 0.000005863 0.000003538 -0.000000143 0.000000690 0.000013052 0.000008159 0.000020903 -0.000001143 -0.000016909 -0.000011555 -0.000025153 0.000018268 0.000011655 -0.000000912 -0.000012305 -0.000007598 0.000001576 -0.000010672 -0.000015537 0.000005734 -0.000017994 -0.000032789 0.000031877 -0.000009207 -0.000043456 0.000014130 0.000005246 0.000018923 -0.000009911 -0.000028023 -0.000000598 -0.000010890 0.000012211 0.000007732 0.000001496 0.000024961 0.000007390 0.000004694 -0.000010894 0.000000075 -0.000005810 -0.000012869 0.000008523 -0.000009768 -0.000003962 -0.000009946 0.000003256 0.000001260 0.000001540 0.000002360 -0.000002718 -0.000002397 0.000008289 0.000008199 -0.000008503 0.000003669 0.000003101 0.000000319 0.000002769 -0.000003095 0.000006085 0.000000604 -0.000000483 0.000000781 0.000001937 -0.000005511 0.000007502 0.000005810 0.000002694 0.000001315 -0.000007072 -0.000000256 -0.000003465 -0.000008106 0.000004576 0.000002622 -0.000010079 -0.000004051 -0.000004864 0.000007716 -0.000004843 -0.000000636 0.000007556 0.000004567 -0.000004363 0.000007843 0.000011958 -0.000004353 -0.000000247 -0.000000723 0.000000619 -0.000002735 -0.000002420 0.000000992 0.000001961 0.000001803 0.000010431 -0.000005322 -0.000002834 -0.000006196 0.000004375 0.000000347 0.000012359 -0.000005716 -0.000001044 -0.000003530 0.000003247 226.1692999999999 AuxInfo=1/0/N:13,6,7,9,10,15,16,17,18,11,5,8,14,12,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.2,18.1/rA:39O1NNN2CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s2s5;s1s3s8;s11;s3;s14;s14;s4s15;s4s16;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s13;s13;s13;s2;s2;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000005711 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:13,6,7,9,10,15,16,17,18,11,5,8,14,12,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.2,18.1/rA:39O1NNN2CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s2s5;s1s3s8;s11;s3;s14;s14;s4s15;s4s16;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s13;s13;s13;s2;s2;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8615.inp" -scrdir="/scratch/" chk=000005711-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 000005711 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000729 0.000134 0.085178 0.027596 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.453992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.1087753212 222 516 222 67 67 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 39 39 39 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 0 226.1692999999999 AuxInfo=1/0/N:13,6,7,9,10,15,16,17,18,11,5,8,14,12,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.2,18.1/rA:39O1NNN2CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s2s5;s1s3s8;s11;s3;s14;s14;s4s15;s4s16;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s13;s13;s13;s2;s2;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.067046 0.000000 2.348360 7.748017 0.000000 5.353090 11.954034 4.279671 0.000000 4.854769 2.493506 5.505272 9.705738 0.000000 4.496586 3.874705 4.814676 8.960735 1.550668 0.000000 4.447035 2.938275 4.890682 9.068067 1.552141 2.535288 0.000000 2.451866 5.309720 2.474020 6.699398 3.033879 2.564378 2.563048 0.000000 3.075308 5.068158 3.500221 7.514191 2.575858 1.545206 2.971258 1.555693 0.000000 3.003209 4.393497 3.602377 7.640799 2.577970 2.971575 1.545119 1.552025 2.540854 0.000000 6.410592 1.482953 6.912699 11.162444 1.558408 2.575218 2.572160 4.467640 3.959313 3.958029 0.000000 1.265465 6.699683 1.404088 5.303429 4.427637 3.906201 3.911099 1.532322 2.525002 2.531896 5.927323 0.000000 7.191445 2.443044 7.848574 12.017317 2.576855 3.104625 3.949446 5.444306 4.535708 5.153373 1.543998 6.820880 0.000000 2.981523 9.123331 1.416686 2.864312 6.874323 6.160621 6.249603 3.850614 4.766716 4.879829 8.309453 2.542670 9.208564 0.000000 4.384661 10.090278 2.436032 2.449640 7.884985 7.081775 7.216007 4.873868 5.795444 5.956830 9.229371 3.784042 10.158708 1.422067 0.000000 2.911411 9.745366 2.502623 2.462958 7.494067 6.872714 6.923880 4.593396 5.379296 5.444026 9.007621 3.084949 9.833303 1.421104 2.437610 0.000000 5.349081 11.440984 3.722777 1.367864 9.220678 8.414408 8.550154 6.194533 7.069206 7.228608 10.597284 4.976450 11.500667 2.440590 1.408613 2.775882 0.000000 4.281666 11.151862 3.758502 1.367777 8.903400 8.245977 8.315255 5.983891 6.746208 6.830176 10.413067 4.488838 11.227373 2.429496 2.754730 1.411614 2.321375 0.000000 4.724522 2.732214 5.834723 9.872891 1.110836 2.181486 2.167602 3.430688 2.844501 2.836551 2.160702 4.591618 2.753165 7.122380 8.263398 7.541833 9.535110 8.946083 0.000000 5.085575 4.137749 4.893800 9.067961 2.182006 1.111666 2.827229 2.848529 2.184566 3.396548 2.780681 4.257385 3.431483 6.262376 6.992944 7.167129 8.366361 8.503965 3.094381 0.000000 5.135993 4.206304 5.601885 9.589182 2.195866 1.105912 3.502597 3.509635 2.166573 3.970959 2.829886 4.686692 2.760379 6.874950 7.802048 7.505577 9.090691 8.848318 2.508057 1.779005 0.000000 5.053359 2.592258 5.713419 9.759763 2.190130 3.497580 1.106364 3.505479 3.963482 2.163619 2.822622 4.689686 4.220153 7.010634 8.012157 7.582151 9.306740 8.955627 2.472719 3.844476 4.349478 0.000000 5.043135 3.224897 4.976435 9.183058 2.185294 2.831606 1.112539 2.851783 3.402483 2.184887 2.777853 4.266131 4.248254 6.358227 7.139504 7.222378 8.513471 8.578178 3.085775 2.669851 3.848018 1.788210 0.000000 3.342409 5.514999 2.517173 6.769491 3.404832 2.812497 2.815196 1.112418 2.178219 2.178599 4.609763 2.182155 5.674814 3.923556 4.661504 4.946122 6.053750 6.262241 4.077807 2.642283 3.811140 3.817448 2.649972 0.000000 2.762586 5.265150 3.902840 7.626364 2.856132 2.187893 3.369350 2.168889 1.107264 2.795706 4.298716 2.703062 4.706025 5.016862 6.204673 5.340890 7.375803 6.698574 2.676562 3.102459 2.497062 4.174382 4.069736 3.080109 0.000000 3.409460 5.994280 3.405224 7.162609 3.530597 2.187778 3.980734 2.199044 1.107755 3.508304 4.758413 2.777202 5.162299 4.541686 5.432871 5.221102 6.666829 6.500955 3.848004 2.505604 2.494748 5.017589 4.236676 2.513802 1.780776 0.000000 3.298296 4.996711 3.583355 7.389418 3.532470 3.979591 2.187784 2.194010 3.507812 1.107526 4.755574 2.788246 6.075462 4.743626 5.724565 5.335755 6.954153 6.650500 3.837722 4.228087 5.022387 2.498996 2.502785 2.513065 3.805630 4.360583 0.000000 2.678030 4.608277 3.993971 7.750461 2.861454 3.373518 2.187789 2.165472 2.797053 1.106651 4.300896 2.707311 5.319362 5.123679 6.355795 5.404333 7.528705 6.781686 2.671952 4.067674 4.190999 2.485615 3.102448 3.079554 2.595344 3.806394 1.779296 0.000000 6.775291 2.170748 6.895063 11.171066 2.168966 2.742839 2.845569 4.572966 4.180459 4.248308 1.122066 6.097661 2.168393 8.310246 9.083690 9.161692 10.480441 10.543996 3.070285 2.477578 3.098237 3.257227 2.596719 4.440606 4.768187 4.833867 4.932972 4.831846 0.000000 7.109692 3.421478 7.612452 11.709023 2.872544 2.804568 4.331839 5.340527 4.230531 5.369275 2.206208 6.676708 1.102698 8.943229 9.832075 9.608408 11.160348 10.972461 3.156521 3.032757 2.172701 4.836976 4.546880 5.509222 4.482377 4.642049 6.348241 5.593780 2.491891 0.000000 7.081677 2.712112 8.058978 12.123614 2.813030 3.469051 4.218287 5.657238 4.686084 5.268080 2.184694 6.906222 1.105342 9.368893 10.428283 9.842626 11.725938 11.232785 2.529706 4.077435 3.036553 4.362182 4.763268 6.084840 4.592684 5.378324 6.234093 5.200782 3.092618 1.796317 0.000000 8.265358 2.671773 8.846074 13.049603 3.538750 4.115526 4.758373 6.440030 5.593736 6.084299 2.195122 7.857848 1.107347 10.223861 11.128668 10.892610 12.488493 12.288208 3.760983 4.268261 3.775062 4.900696 4.920981 6.579360 5.809101 6.186613 6.934999 6.296058 2.540944 1.779323 1.790679 0.000000 8.062586 1.025081 8.736539 12.958305 3.398444 4.661393 3.949943 6.291797 5.955896 5.417109 2.111441 7.698928 2.550179 10.120021 11.067790 10.753266 12.427709 12.161381 3.584474 4.858493 4.833413 3.581353 4.140652 6.457199 6.144000 6.828298 6.008206 5.615310 2.627611 3.596022 2.832723 2.342900 0.000000 7.019566 1.024270 7.564655 11.736157 2.815808 4.230481 2.688520 5.224052 5.283759 4.151129 2.124746 6.591496 3.373894 8.926726 9.844192 9.589533 11.191008 10.977595 3.191075 4.375966 4.777526 2.123526 2.813018 5.339635 5.563403 6.245145 4.544452 4.479665 2.488495 4.264613 3.701184 3.594051 1.694324 0.000000 3.221175 7.605014 1.023097 4.781570 5.437607 4.679000 4.791309 2.533501 3.581496 3.724556 6.714841 2.065156 7.701226 2.075091 2.552477 3.382392 3.955203 4.504422 5.951667 4.525630 5.514277 5.680051 4.651603 2.119329 4.239806 3.417298 3.669789 4.361520 6.534660 7.428259 8.049455 8.637283 8.563387 7.382960 0.000000 4.923398 9.904614 2.675302 3.425607 7.772697 6.927225 7.088233 4.867803 5.801582 5.990501 9.005099 4.077236 9.967850 2.198657 1.096899 3.444867 2.173643 3.850699 8.289121 6.668672 7.676563 7.928867 6.847940 4.410867 6.389364 5.402165 5.744726 6.562155 8.730046 9.613368 10.349861 10.880275 10.850925 9.629794 2.345797 0.000000 2.218417 9.256818 2.770976 3.440674 7.036850 6.530020 6.536016 4.340966 5.022892 5.030884 8.584776 2.819140 9.356885 2.186174 3.435139 1.090376 3.865816 2.187927 6.939640 6.983029 7.118917 7.122190 6.992457 4.924660 4.782082 5.004878 5.019670 4.787716 8.866090 9.191259 9.257802 10.435529 10.260525 9.149340 3.774631 4.363948 0.000000 6.396769 12.240813 4.610484 2.093084 10.052788 9.204755 9.362811 7.049775 7.925085 8.106216 11.372972 5.932896 12.290961 3.439607 2.177672 3.871493 1.095936 3.301015 10.438499 9.056145 9.882188 10.136430 9.228493 6.782762 8.312860 7.466367 7.792956 8.486137 11.173312 11.917538 12.579866 13.248368 13.213082 11.963875 4.664106 2.506980 4.961128 0.000000 4.740384 11.755744 4.665348 2.089455 9.529054 8.930757 8.978540 6.718629 7.405744 7.463201 11.067242 5.190310 11.832454 3.427521 3.850291 2.173563 3.298760 1.095927 9.459038 9.287863 9.482715 9.554987 9.339643 7.118675 7.212962 7.202505 7.304578 7.270023 11.284653 11.604074 11.747481 12.911812 12.764246 11.607257 5.489937 4.945784 2.522538 4.173474 0.000000 C14H21N3O 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 0 226.1692999999999 AuxInfo=1/0/N:13,6,7,9,10,15,16,17,18,11,5,8,14,12,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.2,18.1/rA:39O1NNN2CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s2s5;s1s3s8;s11;s3;s14;s14;s4s15;s4s16;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s13;s13;s13;s2;s2;s3;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5932059 0.1296535 0.1289245 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= 11325 NPrTT= 57057 LenC2= 9570 LenP2D= 30639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.36D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 210 211 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -784.140791857113 -784.075246338734 0.065545518379 -784.401215506592 -0.325969167858 -784.346254075620 0.054961430972 -784.484207179637 -0.137953104017 -784.538950210228 -0.054743030592 -784.539456611919 -0.000506401690 -784.539605052014 -0.000148440095 -784.539620604568 -0.000015552555 -784.539489799766 0.000130804802 -784.539489082072 0.000000717695 -784.539490200988 -0.000001118916 -784.539490231108 -0.000000030120 -784.539490266406 -0.000000035298 -784.539490270814 -0.000000004407 -784.539490271094 -0.000000000280 -784.539490271139 -0.000000000045 -784.539490271143 -0.000000000004 -784.539490271 18 7.805699086413e+02 -4.351517755136e+03 1.523299580903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924019. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.57D+02 1.29D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.55D+02 2.85D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 8.95D-01 9.23D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.08D-03 5.86D-03. 65 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.52D-07 4.92D-05. 6 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.22D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.08D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 541 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.136 -4.413 140.108 2.491 -16.545 133.290 375.319 -13.788 269.182 5.244 -69.288 248.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2713S 2017-04-14T02:06:18.000+02:00 -18.74910 -14.05791 -13.99458 -13.97005 -10.01504 -9.97550 -9.93909 -9.93506 -9.92855 -9.92343 -9.92294 -9.91108 -9.90151 -9.89881 -9.89680 -9.89541 -9.89445 -9.88439 -0.96331 -0.88043 -0.85770 -0.80419 -0.76330 -0.73337 -0.69629 -0.69476 -0.67529 -0.65270 -0.61214 -0.58512 -0.56819 -0.55403 -0.53565 -0.51892 -0.50173 -0.49481 -0.45788 -0.44003 -0.43486 -0.42851 -0.42575 -0.40779 -0.40210 -0.39762 -0.38755 -0.38687 -0.38172 -0.37071 -0.36362 -0.35409 -0.34180 -0.33027 -0.32489 -0.32367 -0.32046 -0.31842 -0.30444 -0.29844 -0.29038 -0.27791 -0.27138 -0.25980 -0.24197 -0.22053 -0.21738 -0.19828 -0.17557 -0.07068 -0.05108 -0.01759 0.03337 0.06138 0.08398 0.08684 0.09136 0.09274 0.09641 0.10319 0.10772 0.11278 0.12385 0.12723 0.13575 0.14090 0.14476 0.14896 0.15155 0.15768 0.15924 0.16883 0.17100 0.17278 0.18182 0.18591 0.18953 0.19379 0.19876 0.20423 0.21273 0.21846 0.22686 0.22816 0.23268 0.24323 0.24786 0.25951 0.26120 0.26854 0.27974 0.28477 0.29686 0.30429 0.30967 0.31391 0.31985 0.32311 0.32530 0.32966 0.33859 0.34233 0.34613 0.34892 0.36141 0.37004 0.37488 0.37616 0.37727 0.39291 0.40601 0.41017 0.42364 0.42782 0.43509 0.45063 0.45508 0.46058 0.46468 0.48068 0.48203 0.49229 0.50776 0.51204 0.51968 0.52901 0.53723 0.55726 0.56480 0.58701 0.59131 0.61258 0.61788 0.63037 0.64282 0.64993 0.65892 0.67183 0.71688 0.73418 0.76249 0.77327 0.78133 0.79592 0.82215 0.83037 0.85265 0.86500 0.89542 0.90044 0.92130 0.93642 0.94471 0.95741 0.95831 0.96937 0.98406 1.00522 1.00733 1.01209 1.01735 1.02927 1.07263 1.07531 1.09555 1.10541 1.11787 1.14674 1.15791 1.17345 1.18187 1.20437 1.21251 1.24512 1.25620 1.27311 1.29700 1.31902 1.35567 1.38742 1.41801 1.47973 1.49216 1.49728 1.54404 1.75398 22.31323 22.42216 22.51182 22.52320 22.55057 22.58955 22.60044 22.63746 22.65901 22.66313 22.68051 22.69245 22.70244 22.70602 31.48044 31.49254 31.51892 41.56968 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 O N N N 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 -0.241645 -0.606333 -0.447411 -0.016249 0.063600 -0.480097 -0.483399 -0.184581 -0.448126 -0.457390 -0.109152 0.170919 -0.737542 0.507410 -0.383796 -0.285711 -0.309665 -0.342157 0.225050 0.187672 0.216571 0.212945 0.189188 0.194067 0.234776 0.202341 0.203917 0.238682 0.184626 0.222161 0.230788 0.202927 0.267256 0.266428 0.304449 0.221416 0.304468 0.240073 0.241522 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 O N N N C C C C C C C C C C C C C C -0.241645 -0.072649 -0.142962 -0.016249 0.288650 -0.075854 -0.081265 0.009487 -0.011009 -0.014791 0.075475 0.170919 -0.081665 0.507410 -0.162380 0.018757 -0.069592 -0.100636 0.00000 1.80398245e+00 1.33812362e+00 -1.27510820e+00 2.57135806e+02 -4.41251862e+00 1.40107891e+02 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