Gaussian 09 GINC-KIMIK2070 CBGUSER 000100036 EM64L-G09RevD.01 26-Jul-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 354.2057999999997 0 1 AuxInfo=1/0/N:27,25,26,16,15,17,11,22,14,24,10,23,20,9,21,12,19,13,18,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:40OOO1O1O1OO1NC3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;;s2s9s12;s12;s11;s11s14;s10;s3s12;s4s14;s1s5s15;s18;s19s21;s7s8s17;s6s21;s22;s24;s25s26;s10;s15;s15;s16;s17;s17;s25;s2;s26;s27;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3893.inp" -scrdir="/scratch/" chk=000100036.chk nprocshared=4 mem=3GB #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 000100036 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 16 16 16 16 16 16 16 14 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 15 16 17 17 17 18 19 21 21 22 24 25 25 26 26 27 10 20 13 35 18 19 20 24 40 23 23 38 39 10 11 13 17 28 15 16 13 14 18 16 19 20 29 30 31 23 32 33 21 22 22 24 25 26 27 34 27 36 37 1.4509 1.3559 1.3657 0.9683 1.2249 1.2248 1.2287 1.3636 0.9724 1.2276 1.3785 1.0151 1.0147 1.5018 1.3962 1.4002 1.525 1.0967 1.4986 1.3997 1.3996 1.3954 1.4773 1.4001 1.4773 1.5059 1.0952 1.0967 1.0874 1.5013 1.0977 1.0971 1.4771 1.4771 1.3963 1.4 1.4 1.3952 1.3951 1.0868 1.3935 1.087 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 24 23 23 38 10 10 11 1 1 1 9 9 17 9 9 15 13 13 14 2 2 9 12 12 16 11 11 11 20 20 29 11 11 14 10 10 10 23 23 32 3 3 12 4 4 14 1 1 5 18 18 22 19 19 21 7 7 8 6 6 21 22 22 27 24 24 27 25 25 26 1 2 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 35 40 38 39 39 11 13 13 9 17 28 17 28 28 15 16 16 14 18 18 9 12 12 16 19 19 20 29 30 29 30 30 14 31 31 23 32 33 32 33 33 12 21 21 14 22 22 5 15 15 22 24 24 21 25 25 8 17 17 21 26 26 27 34 34 27 36 36 26 37 37 122.6854 111.1034 109.657 122.4795 120.8816 116.6389 118.4682 121.5445 119.9729 111.9923 109.0561 104.1069 112.4883 109.1628 109.6923 118.7886 119.8439 121.3024 119.9225 119.5909 120.4858 118.1554 121.7111 120.131 119.9392 120.4769 119.5834 113.9343 109.6548 108.9351 108.4373 106.9721 108.7716 120.1831 119.1072 120.7097 112.6148 110.3934 110.3921 107.255 108.526 107.473 120.4915 120.4552 119.0532 120.5036 120.4404 119.0559 121.3718 117.1635 121.4467 120.4623 119.6177 119.9201 120.4658 119.6159 119.9183 123.7617 124.9217 111.3164 123.052 116.9675 119.9804 119.9794 121.3394 118.6812 120.0998 120.9754 118.9248 120.102 119.9272 119.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 10 10 35 35 40 40 38 38 39 39 11 11 11 13 13 13 10 10 13 13 10 10 11 11 1 1 1 9 9 9 28 28 28 9 9 9 16 16 16 9 9 15 15 14 14 18 18 13 13 18 18 13 13 14 14 12 12 19 19 12 12 16 16 11 11 29 29 30 30 10 10 32 32 33 33 3 3 12 12 4 4 14 14 18 18 24 24 18 18 22 22 19 19 21 21 6 6 21 21 22 22 34 34 24 24 36 36 1 1 1 1 1 2 2 6 6 8 8 8 8 9 9 9 9 9 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 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 20 20 13 13 24 24 23 23 23 23 10 10 10 10 10 10 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 17 28 5 15 9 12 21 26 7 17 7 17 1 17 28 1 17 28 15 16 15 16 2 12 2 12 23 32 33 23 32 33 23 32 33 20 29 30 20 29 30 14 31 14 31 2 9 2 9 16 19 16 19 3 21 3 21 11 31 11 31 4 22 4 22 1 5 1 5 1 5 7 8 7 8 7 8 22 24 22 24 21 25 21 25 19 25 19 25 6 26 6 26 27 34 27 34 27 36 27 36 26 37 26 37 25 37 25 37 -37.1665 87.9986 -154.975 -171.3457 7.1325 -169.5993 9.828 -179.9833 -0.0497 179.9554 0.0812 -0.0858 -179.96 32.1347 -91.1149 146.8826 -149.2468 87.5037 -34.4988 0.8689 177.9732 -177.772 -0.6678 0.7704 -178.6662 179.3686 -0.0681 56.2612 -63.5856 177.7321 -178.8632 61.29 -57.3923 -57.1614 -177.0082 64.3096 -31.0908 90.6419 -150.4254 151.8489 -86.4184 32.5143 1.0304 -178.8919 178.0602 -1.8622 -178.971 0.4452 0.7147 -179.8691 -0.084 179.6463 -179.7668 -0.0365 0.3473 -179.6344 -179.9688 0.0495 -0.6544 179.2667 179.6129 -0.466 179.9298 0.0003 -0.3389 179.7315 27.4503 -154.0727 -94.9533 83.5237 147.8917 -33.6313 0.1452 -179.9824 121.7908 -58.3367 -122.3811 57.4914 179.9927 -0.0143 -0.0255 179.9674 -179.9059 0.0976 0.0236 -179.9728 -0.0103 179.9861 179.9967 -0.0069 -0.0533 -179.985 179.9397 0.008 179.9956 0.0019 -0.0009 -179.9945 -179.9371 0.0412 -0.0013 179.977 0.0076 179.9976 -179.9986 -0.0086 -0.0065 -179.9965 -179.9852 0.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 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 40 40 40 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= 17766 NPrTT= 93271 LenC2= 14431 LenP2D= 45499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.19D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00374 0.00526 0.00954 0.01103 0.01347 0.01405 0.01534 0.01649 0.01663 0.01778 0.01809 0.01857 0.01877 0.01918 0.02030 0.02070 0.02090 0.02114 0.02121 0.02129 0.02157 0.02159 0.02166 0.02174 0.02192 0.03381 0.03586 0.03891 0.03997 0.04254 0.05032 0.05538 0.05780 0.05895 0.06663 0.07868 0.08827 0.10075 0.10329 0.12014 0.12664 0.14298 0.14887 0.15986 0.15998 0.16001 0.16007 0.16024 0.16313 0.18018 0.19830 0.22001 0.22139 0.22443 0.23048 0.23559 0.23707 0.23944 0.24240 0.24554 0.24873 0.24943 0.24984 0.25000 0.25035 0.25051 0.25245 0.27039 0.27997 0.30033 0.30386 0.31399 0.31872 0.32536 0.32660 0.33928 0.33954 0.34016 0.34057 0.34200 0.34286 0.34389 0.35090 0.35144 0.35183 0.35254 0.35513 0.36408 0.39651 0.41306 0.42045 0.43304 0.43939 0.44656 0.44932 0.45181 0.45265 0.45581 0.45929 0.46076 0.46450 0.47339 0.47831 0.49574 0.49830 0.52568 0.52928 0.63642 0.81833 0.90452 0.91498 0.92453 0.93123 RFO step: Lambda=-1.74321294D-08. 1 2 0.00057174 0.00000038 0.00000026 0.00000012 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 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 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 2.83377 2.64431 2.58915 1.97955 2.45181 2.40448 2.35259 2.62508 1.87539 2.38812 2.61310 1.92356 1.92819 2.85652 2.66437 2.69139 2.92378 2.08366 2.86250 2.67653 2.71279 2.69688 2.78467 2.65964 2.81406 2.89694 2.09861 2.08316 2.06862 2.90831 2.09011 2.08962 2.79604 2.83861 2.71383 2.70663 2.66698 2.68420 2.66464 2.06632 2.65763 2.07471 2.06831 2.11619 1.85427 1.93056 2.13643 2.06340 2.07623 2.10406 2.08987 2.08924 1.95364 1.90170 1.81204 1.97548 1.93496 1.87745 2.06385 2.10106 2.11823 2.07311 2.07777 2.13230 2.05900 2.12482 2.09936 2.10254 2.09293 2.08772 2.00197 1.91775 1.95324 1.86524 1.87005 1.84713 2.10075 2.11661 2.06582 1.92568 1.93647 1.87114 1.96857 1.86945 1.88827 2.07274 2.13474 2.07571 2.11850 2.10961 2.05507 2.08132 2.05273 2.14913 2.08713 2.14148 2.05458 2.12315 2.04406 2.11598 2.13936 2.11934 2.02438 2.08413 2.09794 2.10111 2.09513 2.06175 2.12630 2.10577 2.08279 2.09463 2.09381 2.10021 2.08917 -0.63315 1.56519 -2.72120 -2.99082 0.15613 3.12877 -0.01699 3.13508 -0.00588 -3.05090 0.10599 -0.03866 3.11823 0.52521 -1.63218 2.53954 -2.61220 1.51359 -0.59787 0.04395 -3.10883 -3.10183 0.02859 -0.03217 3.11353 3.11357 -0.02391 1.08537 -1.10937 3.11540 -3.01215 1.07629 -0.98212 -0.86848 -3.06323 1.16155 -0.53684 1.56452 -2.67195 2.61605 -1.56577 0.48094 -0.01691 3.12449 3.11315 -0.02864 -3.12980 0.00753 0.01657 -3.12929 0.00428 -3.13805 3.14094 -0.00139 -0.01189 3.12793 3.13465 -0.00872 0.00029 -3.14112 -3.14057 0.00121 -3.13170 0.01034 0.00916 -3.13198 0.43768 -2.69833 -1.69247 1.45471 2.61720 -0.51881 0.97489 -2.18181 -3.13180 -0.00531 -1.05619 2.07029 -3.13400 0.00956 0.00944 -3.13018 3.13247 -0.00981 -0.00957 3.13133 -0.00032 -3.14120 3.13940 -0.00147 -0.00060 3.14036 -3.14026 0.00070 -3.13947 0.00139 0.00143 -3.14089 3.14107 -0.00012 0.00012 -3.14108 -0.00057 3.14064 -3.14141 -0.00019 -0.00019 -3.14141 3.14100 -0.00022 0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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0.00017 0.00013 0.00015 -0.00004 -0.00002 -0.00002 -0.00009 -0.00006 -0.00007 -0.00005 0.00003 0.00000 0.00007 0.00016 -0.00002 0.00010 -0.00007 -0.00003 -0.00002 0.00003 0.00004 0.00005 0.00012 -0.00001 0.00006 0.00006 -0.00001 0.00005 -0.00002 0.00015 -0.00013 0.00016 -0.00012 -0.00013 -0.00016 -0.00015 -0.00018 -0.00013 -0.00016 -0.00049 -0.00055 -0.00042 -0.00047 -0.00051 -0.00057 0.00001 0.00000 -0.00006 -0.00007 -0.00015 -0.00016 0.00013 0.00011 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00010 -0.00005 0.00001 0.00013 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00009 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00005 -0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00010 0.00010 -0.00007 0.00001 0.00004 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00009 -0.00003 0.00006 -0.00008 -0.00007 -0.00006 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00007 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00056 -0.00054 -0.00052 0.00034 0.00049 0.00009 -0.00002 0.00000 -0.00001 -0.00022 -0.00014 0.00022 0.00031 0.00033 0.00026 0.00020 0.00030 0.00023 0.00017 -0.00005 0.00001 -0.00002 0.00004 -0.00013 -0.00003 -0.00016 -0.00005 0.00031 0.00016 0.00021 0.00027 0.00011 0.00017 0.00034 0.00019 0.00024 -0.00005 -0.00002 0.00000 -0.00010 -0.00008 -0.00005 -0.00001 0.00002 0.00005 0.00008 0.00015 0.00004 0.00012 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00014 -0.00005 0.00012 0.00000 -0.00003 -0.00002 -0.00005 0.00012 -0.00017 0.00014 -0.00015 -0.00017 -0.00002 -0.00022 -0.00007 -0.00020 -0.00004 -0.00163 -0.00171 -0.00146 -0.00154 -0.00156 -0.00165 0.00005 0.00005 -0.00012 -0.00012 -0.00013 -0.00014 0.00016 0.00015 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 2.83387 2.64425 2.58916 1.97968 2.45180 2.40446 2.35261 2.62506 1.87537 2.38809 2.61309 1.92356 1.92819 2.85656 2.66436 2.69138 2.92369 2.08364 2.86248 2.67653 2.71278 2.69687 2.78463 2.65964 2.81406 2.89698 2.09859 2.08316 2.06862 2.90827 2.09009 2.08966 2.79603 2.83861 2.71383 2.70664 2.66698 2.68418 2.66463 2.06632 2.65762 2.07470 2.06831 2.11607 1.85422 1.93054 2.13646 2.06338 2.07628 2.10404 2.08988 2.08926 1.95355 1.90181 1.81197 1.97549 1.93500 1.87746 2.06382 2.10104 2.11827 2.07311 2.07776 2.13230 2.05903 2.12480 2.09935 2.10255 2.09291 2.08773 2.00196 1.91780 1.95325 1.86524 1.87002 1.84712 2.10076 2.11662 2.06581 1.92570 1.93656 1.87111 1.96863 1.86937 1.88820 2.07268 2.13477 2.07573 2.11851 2.10960 2.05508 2.08136 2.05275 2.14906 2.08711 2.14152 2.05456 2.12316 2.04405 2.11598 2.13937 2.11933 2.02438 2.08415 2.09790 2.10113 2.09514 2.06173 2.12631 2.10576 2.08278 2.09465 2.09380 2.10020 2.08918 -0.63371 1.56465 -2.72172 -2.99048 0.15663 3.12886 -0.01701 3.13508 -0.00589 -3.05113 0.10585 -0.03844 3.11854 0.52554 -1.63192 2.53975 -2.61190 1.51382 -0.59769 0.04390 -3.10882 -3.10184 0.02862 -0.03230 3.11351 3.11341 -0.02396 1.08568 -1.10922 3.11561 -3.01188 1.07640 -0.98196 -0.86814 -3.06304 1.16178 -0.53689 1.56450 -2.67195 2.61594 -1.56585 0.48089 -0.01692 3.12451 3.11319 -0.02856 -3.12965 0.00757 0.01669 -3.12928 0.00427 -3.13805 3.14095 -0.00136 -0.01191 3.12807 3.13460 -0.00861 0.00028 -3.14115 -3.14059 0.00116 -3.13158 0.01018 0.00930 -3.13213 0.43750 -2.69835 -1.69269 1.45464 2.61700 -0.51885 0.97326 -2.18353 -3.13326 -0.00685 -1.05776 2.06864 -3.13395 0.00961 0.00932 -3.13031 3.13234 -0.00995 -0.00941 3.13148 -0.00033 -3.14120 3.13939 -0.00148 -0.00060 3.14037 -3.14026 0.00071 -3.13947 0.00139 0.00143 -3.14090 3.14107 -0.00013 0.00011 -3.14109 -0.00056 3.14065 -3.14139 -0.00018 -0.00020 -3.14141 3.14100 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.003681 0.000572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.700815e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 15 16 17 17 17 18 19 21 21 22 24 25 25 26 26 27 10 20 13 35 18 19 20 24 40 23 23 38 39 10 11 13 17 28 15 16 13 14 18 16 19 20 29 30 31 23 32 33 21 22 22 24 25 26 27 34 27 36 37 1.4996 1.3993 1.3701 1.0475 1.2974 1.2724 1.2449 1.3891 0.9924 1.2637 1.3828 1.0179 1.0204 1.5116 1.4099 1.4242 1.5472 1.1026 1.5148 1.4164 1.4355 1.4271 1.4736 1.4074 1.4891 1.533 1.1105 1.1024 1.0947 1.539 1.106 1.1058 1.4796 1.5021 1.4361 1.4323 1.4113 1.4204 1.4101 1.0935 1.4064 1.0979 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 24 23 23 38 10 10 11 1 1 1 9 9 17 9 9 15 13 13 14 2 2 9 12 12 16 11 11 11 20 20 29 11 11 14 10 10 10 23 23 32 3 3 12 4 4 14 1 1 5 18 18 22 19 19 21 7 7 8 6 6 21 22 22 27 24 24 27 25 25 26 1 2 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 35 40 38 39 39 11 13 13 9 17 28 17 28 28 15 16 16 14 18 18 9 12 12 16 19 19 20 29 30 29 30 30 14 31 31 23 32 33 32 33 33 12 21 21 14 22 22 5 15 15 22 24 24 21 25 25 8 17 17 21 26 26 27 34 34 27 36 36 26 37 37 121.2486 106.2417 110.6128 122.4086 118.2243 118.9594 120.554 119.741 119.7046 111.9355 108.9596 103.8224 113.1868 110.8648 107.5701 118.2496 120.3816 121.3655 118.7806 119.0473 122.1715 117.9721 121.7433 120.2842 120.4667 119.916 119.6173 114.7042 109.8792 111.9124 106.8702 107.1462 105.8328 120.3643 121.2727 118.363 110.3332 110.9518 107.2083 112.7906 107.1115 108.1898 118.7591 122.3115 118.9294 121.3812 120.8719 117.7469 119.2509 117.6125 123.1358 119.5839 122.6975 117.7185 121.6477 117.1157 121.2365 122.5765 121.4291 115.9885 119.4119 120.2032 120.3849 120.0423 118.1294 121.8283 120.6515 119.335 120.0135 119.9662 120.3329 119.7009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 10 10 35 35 40 40 38 38 39 39 11 11 11 13 13 13 10 10 13 13 10 10 11 11 1 1 1 9 9 9 28 28 28 9 9 9 16 16 16 9 9 15 15 14 14 18 18 13 13 18 18 13 13 14 14 12 12 19 19 12 12 16 16 11 11 29 29 30 30 10 10 32 32 33 33 3 3 12 12 4 4 14 14 18 18 24 24 18 18 22 22 19 19 21 21 6 6 21 21 22 22 34 34 24 24 36 1 1 1 1 1 2 2 6 6 8 8 8 8 9 9 9 9 9 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 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 10 10 10 20 20 13 13 24 24 23 23 23 23 10 10 10 10 10 10 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 17 28 5 15 9 12 21 26 7 17 7 17 1 17 28 1 17 28 15 16 15 16 2 12 2 12 23 32 33 23 32 33 23 32 33 20 29 30 20 29 30 14 31 14 31 2 9 2 9 16 19 16 19 3 21 3 21 11 31 11 31 4 22 4 22 1 5 1 5 1 5 7 8 7 8 7 8 22 24 22 24 21 25 21 25 19 25 19 25 6 26 6 26 27 34 27 34 27 36 27 36 26 37 26 37 25 37 25 -36.2769 89.6787 -155.9133 -171.3612 8.9458 179.2656 -0.9735 179.6267 -0.337 -174.8039 6.0726 -2.215 178.6616 30.0924 -93.5172 145.505 -149.6679 86.7225 -34.2553 2.5181 -178.1226 -177.7215 1.6378 -1.843 178.3924 178.3946 -1.37 62.1872 -63.5624 178.4993 -172.5836 61.6668 -56.2715 -49.7604 -175.51 66.5517 -30.7588 89.6404 -153.0913 149.8885 -89.7122 27.556 -0.9689 179.0201 178.3701 -1.6409 -179.3241 0.4314 0.9495 -179.295 0.2451 -179.7973 179.9625 -0.0799 -0.681 179.217 179.6023 -0.4997 0.0164 -179.9729 -179.9414 0.0693 -179.4332 0.5927 0.5248 -179.4493 25.0771 -154.6031 -96.9713 83.3486 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.2057999999997 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-0.02537 0.21568 0.51002 0.18006 0.50867 0.21746 0.50844 0.21560 0.51323 0.18867 0.51368 0.23857 0.51031 0.20492 0.51328 0.19119 0.46647 0.13881 0.51710 0.25072 0.51857 0.23451 0.49712 0.18902 0.49044 0.17369 0.49297 0.14307 8.4373 3.2326 -6.4433 11.0975 -142.5494 -160.4038 -148.8542 -2.0637 33.3237 -6.1585 8.0531 -9.8013 1.7482 -2.0637 33.3237 -6.1585 515.1993 38.2886 -9.9707 32.0723 157.7592 -167.1373 -35.7122 18.4407 -21.4867 24.8855 -10933.8417 -2671.6217 -480.8529 -95.5368 892.9826 45.8389 -22.9530 80.4003 -42.6992 -2322.2861 -2005.8965 -501.8966 -105.4603 159.0575 -99.3933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2057999999997 AuxInfo=1/0/N:27,25,26,16,15,17,11,22,14,24,10,23,20,9,21,12,19,13,18,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:40OOO1O1O1OO1NC3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;;s2s9s12;s12;s11;s11s14;s10;s3s12;s4s14;s1s5s15;s18;s19s21;s7s8s17;s6s21;s22;s24;s25s26;s10;s15;s15;s16;s17;s17;s25;s2;s26;s27;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.202996 0.000000 6.452571 2.499316 0.000000 7.077347 6.107155 5.523599 0.000000 2.282627 6.279424 8.292019 7.452638 0.000000 8.995930 5.156668 2.657616 6.117490 10.670901 0.000000 3.489353 4.350683 6.790365 9.467227 5.432333 9.416433 0.000000 3.627827 5.701397 8.098115 9.635798 4.796307 10.706057 2.321839 0.000000 2.495435 2.395030 4.221341 5.101894 4.144557 6.672971 4.392525 4.893838 0.000000 1.499566 2.818896 5.155988 6.585636 3.651850 7.758881 2.999164 3.593737 1.511604 0.000000 2.874438 3.684391 5.056299 4.266357 3.698037 7.230978 5.497095 5.536530 1.409924 2.537651 0.000000 4.919965 2.451042 2.386322 3.687377 6.369302 4.384544 6.346025 7.126109 2.480178 3.861436 2.847003 0.000000 3.761984 1.370118 2.797330 4.872893 5.532456 5.287383 4.918110 5.818437 1.424224 2.539556 2.450793 1.435545 0.000000 5.098893 3.731255 3.696934 2.410362 6.056031 5.231505 7.146921 7.569581 2.840959 4.352343 2.449945 1.427127 2.463779 0.000000 2.509309 4.904228 6.531779 5.242141 2.446714 8.745480 5.576547 5.110910 2.510803 2.896072 1.514769 4.361276 3.825359 3.846047 0.000000 4.255403 4.201721 4.846873 2.850592 4.835480 6.612477 6.787936 6.879092 2.452328 3.840041 1.416359 2.460562 2.832260 1.407421 2.556169 0.000000 2.479948 3.413434 5.734902 7.360236 4.325626 8.327282 2.448248 2.479057 2.553516 1.547198 3.429327 4.653043 3.368166 5.177590 3.579499 4.680216 0.000000 6.215218 2.874563 1.297441 4.227057 7.794153 2.913964 7.169831 8.196680 3.817477 5.045533 4.320236 1.473585 2.507274 2.539222 5.834188 3.822485 5.734606 0.000000 6.538397 4.974886 4.251256 1.272395 7.293426 5.000589 8.616361 9.013187 4.330002 5.841302 3.809103 2.524681 3.831725 1.489138 5.059326 2.503980 6.627012 2.954743 0.000000 1.399306 5.091562 7.092645 6.587581 1.244939 9.494699 4.747767 4.344784 2.911622 2.526620 2.566243 5.188206 4.314216 4.973334 1.532996 3.831934 3.315933 6.610847 6.292814 0.000000 7.441185 4.353168 2.434095 3.717131 8.795923 2.436243 8.627057 9.545142 5.023626 6.371121 5.218769 2.543630 3.851336 2.950499 6.705284 4.357911 7.069026 1.479603 2.565639 7.657663 0.000000 7.566022 5.182693 3.715840 2.415951 8.576618 3.728165 9.240641 9.889101 5.211008 6.684309 5.010420 2.901731 4.337177 2.560613 6.382496 3.851620 7.430093 2.519856 1.502126 7.517624 1.436098 0.000000 2.963907 4.398648 6.836777 8.853913 4.716156 9.468926 1.263741 1.382791 3.893229 2.533215 4.798472 6.030189 4.657024 6.640842 4.708134 6.122287 1.539011 7.019235 8.108780 4.000238 8.417531 8.872989 0.000000 8.732472 5.295818 2.948867 4.870968 10.179163 1.389130 9.629645 10.697699 6.331882 7.599759 6.628524 3.875948 5.061005 4.382132 8.124078 5.789460 8.243768 2.555442 3.852300 9.033540 1.432286 2.455049 9.525172 0.000000 8.893035 6.574219 4.911404 2.803105 9.751870 4.223921 10.649667 11.248573 6.580083 8.067574 6.257218 4.312154 5.747651 3.831953 7.544685 4.988678 8.802332 3.823366 2.486097 8.748275 2.481173 1.411306 10.262095 2.834820 0.000000 9.902716 6.667650 4.366419 5.059272 11.182398 2.435676 10.992813 11.966943 7.497175 8.840826 7.609550 5.017368 6.311808 5.220467 9.059629 6.592787 9.499961 3.847833 4.319873 10.076553 2.475297 2.819086 10.833119 1.420417 2.438682 0.000000 9.974592 7.211909 5.171593 4.213145 10.992974 3.722135 11.451118 12.215924 7.604144 9.045514 7.453665 5.193489 6.598999 5.003771 8.808976 6.261708 9.746653 4.341095 3.793709 9.952141 2.861973 2.443903 11.163084 2.456064 1.410069 1.406357 0.000000 2.062656 2.509270 4.945336 7.171537 4.333960 7.579460 2.618093 3.916737 2.165178 1.102627 3.386400 4.101910 2.702057 4.847344 3.881721 4.564271 2.153969 5.069645 6.310480 3.333287 6.474182 6.975486 2.656887 7.588186 8.376270 8.894758 9.240318 0.000000 3.042357 5.316544 6.960175 5.615054 2.896513 9.166222 5.646992 4.784000 3.028063 3.280897 2.161443 4.837594 4.297656 4.324819 1.110534 3.074963 3.469998 6.281427 5.483293 2.138101 7.139797 6.803530 4.602765 8.547396 7.938518 9.469723 9.204371 4.365290 0.000000 3.345293 5.777466 7.185062 5.034152 2.594822 9.224855 6.605230 6.084819 3.402953 3.914628 2.180835 4.898286 4.603520 4.111125 1.102361 2.721945 4.678293 6.354578 5.099692 2.135811 7.046101 6.522282 5.756968 8.475580 7.555035 9.285789 8.884261 4.828120 1.765358 0.000000 4.908722 5.296353 5.807993 2.504785 5.009554 7.340535 7.682925 7.555145 3.450799 4.729174 2.194101 3.440759 3.926755 2.154746 2.796210 1.094668 5.516229 4.691720 2.683917 4.198671 4.972303 4.174235 6.934305 6.374925 5.080258 6.991331 6.445711 5.519683 3.225868 2.547962 0.000000 2.770971 4.167628 6.290657 7.141321 4.088758 8.784594 3.361496 2.583053 2.841840 2.200221 3.282147 4.916916 3.827488 5.174119 3.154908 4.487472 1.106038 6.105997 6.559465 3.139874 7.319935 7.499636 2.215992 8.560351 8.814638 9.732167 9.845363 3.084626 2.732378 4.220688 5.168562 0.000000 3.420381 2.878041 5.053837 7.293031 5.354035 7.599763 2.743194 3.165850 2.741349 2.151483 3.791445 4.318774 3.084631 5.051426 4.286056 4.836150 1.105781 5.193636 6.439866 4.267906 6.548036 7.057102 2.143073 7.620414 8.427577 8.906794 9.261845 2.491738 4.154584 5.380978 5.758397 1.791550 0.000000 9.157177 7.279908 5.845839 2.420608 9.768258 5.316979 11.181060 11.607510 6.955499 8.465392 6.415398 4.898419 6.311047 4.118920 7.561605 5.049489 9.212205 4.674128 2.637947 8.845870 3.455859 2.154655 10.703090 3.927850 1.093450 3.441365 2.193213 8.875230 7.929879 7.426425 4.902345 9.115983 8.932333 0.000000 5.216942 1.047534 1.544482 6.077803 7.241615 4.175219 5.256698 6.675579 3.249256 3.855302 4.394184 2.427982 1.943553 3.846246 5.736536 4.627928 4.397913 2.267597 4.855852 6.047864 3.709333 4.756605 5.372619 4.460121 6.088956 5.865882 6.554328 3.521076 6.153006 6.539326 5.699935 5.103888 3.741445 6.906271 0.000000 10.873758 7.455835 5.039591 6.131655 12.222130 2.668244 11.786235 12.851685 8.473871 9.771255 8.658478 5.999024 7.232721 6.293530 10.122583 7.675272 10.400708 4.731625 5.417644 11.106487 3.464809 3.916971 11.690645 2.179665 3.434147 1.097887 2.174362 9.759769 10.529215 10.369777 8.088757 10.676117 9.752385 4.353974 6.578531 0.000000 10.989098 8.306004 6.246656 4.862699 11.912359 4.601344 12.536674 13.260581 8.640553 10.097705 8.413225 6.258251 7.673413 5.971337 9.720884 7.164809 10.797723 5.435595 4.663888 10.904701 3.956455 3.437842 12.228876 3.444473 2.178317 2.168204 1.094504 10.313459 10.101818 9.724101 7.238095 10.858106 10.322265 2.539525 7.645078 2.497822 0.000000 3.725710 6.058623 8.370335 9.347691 4.512655 10.931937 3.240529 1.017903 4.926908 3.806051 5.330916 7.169660 5.967069 7.439492 4.730726 6.630467 2.657462 8.327465 8.835738 4.119663 9.597852 9.808817 2.111161 10.808184 11.125850 12.016092 12.160033 4.375618 4.222588 5.648274 7.193877 2.317435 3.411591 11.402221 7.034664 12.939229 13.175255 0.000000 4.331595 6.464776 8.892656 10.622013 5.385639 11.512956 2.551450 1.020354 5.800700 4.420496 6.480189 8.039863 6.693327 8.530169 6.005897 7.844422 3.414525 9.070481 9.986329 5.093607 10.449708 10.841015 2.070692 11.571200 12.211856 12.866441 13.157787 4.580653 5.714584 6.940637 8.520170 3.602396 4.034667 12.589114 7.425523 13.730022 14.211378 1.755855 0.000000 9.980158 6.104892 3.613259 6.841596 11.654706 0.992411 10.321628 11.649592 7.665241 8.740479 8.209619 5.365560 6.277984 6.155005 9.724013 7.548732 9.289901 3.898951 5.796814 10.482849 3.271108 4.425864 10.408115 1.971098 4.662177 2.471203 3.871801 8.534844 10.140049 10.181921 8.233794 9.751594 8.535431 5.742699 5.102158 2.268676 4.572598 11.887342 12.443790 0.000000 0.4074233 0.1001315 0.0833343 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= 280 280 280 280 280 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17766 NPrTT= 93271 LenC2= 14371 LenP2D= 45138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.29D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 280 280 280 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1311.03853088945 -1311.08772085099 -0.049189961545 -1308.91973218614 2.167988664854 -1311.26815536317 -2.348423177032 -1311.33318758970 -0.065032226529 -1311.41436156164 -0.081173971937 -1311.51398299613 -0.099621434493 -1311.55398430085 -0.040001304718 -1311.55523248388 -0.001248183034 -1311.55564535798 -0.000412874097 -1311.55567957103 -0.000034213054 -1311.55568755399 -0.000007982961 -1311.55569497357 -0.000007419577 -1311.55570197292 -0.000006999350 -1311.55570714134 -0.000005168420 -1311.55570498626 0.000002155080 -1311.55568535207 0.000019634194 -1311.55570671613 -0.000021364061 -1311.55570138520 0.000005330930 -1311.55570723556 -0.000005850365 -1311.55570743289 -0.000000197328 -1311.55570743467 -0.000000001775 -1311.55570743482 -0.000000000155 -1311.55570743491 -0.000000000089 -1311.55570743498 -0.000000000069 -1311.55570743 25 1.307567212225e+03 -7.842726993520e+03 2.836110802113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 402653184 MDV= 402472707 LenX= 402472707 LenY= 402384650 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. 3.31950700e+00 1.27179854e+00 -2.53497821e+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 40 8 8 8 8 8 8 8 7 6 6 6 6 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 -0.014246475 0.007895048 0.018948340 -0.044951223 -0.005405121 0.000657721 -0.014608759 0.082556089 0.015120079 0.007704167 -0.066645539 -0.015442563 -0.021728932 -0.015189237 0.012470502 -0.022651745 0.015633488 0.004827463 -0.024349345 0.007104756 0.037700137 -0.007996378 0.005833332 -0.013092716 -0.010561705 0.000094647 0.000662878 0.009933558 0.012479415 0.002984808 0.003359883 0.000689893 -0.005250925 0.019767611 0.008097082 0.000128562 -0.004764905 0.009430066 0.001676199 -0.002931742 -0.012302243 -0.003355315 0.013085557 -0.004331298 0.003736889 0.001027216 -0.007845176 0.000492649 0.011299040 -0.006216422 -0.003016696 0.008460104 -0.066238899 -0.014381373 -0.006354491 0.039495001 0.009304602 0.008340076 -0.007072299 -0.013784400 -0.020818154 0.014122338 0.005407663 0.006554770 -0.007226289 -0.001948377 0.007429075 0.004740373 -0.027014594 0.015929666 0.003077450 -0.000368134 0.003135895 -0.012578956 -0.003111891 0.013453701 -0.010588620 -0.003331501 0.007111952 -0.001416029 -0.000697971 -0.002461163 0.003930112 0.000909106 -0.003578076 -0.003169254 -0.007493188 -0.002964301 -0.005343936 -0.003774683 0.004917930 -0.004299292 -0.000739919 0.003501358 -0.005391938 -0.004708613 0.006275316 0.002458976 -0.000251764 -0.005208158 -0.005063146 -0.000773048 0.035334481 0.015464547 0.004166763 0.004917108 0.005988272 0.001075339 0.005268793 -0.001984875 -0.000745878 0.003089231 -0.000927333 -0.001982301 -0.004887271 0.001102121 0.003811434 0.015166336 0.009042895 0.001184717 0.082556089 0.016226804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1311.59281660708 -1311.59282484348 -0.000008236406 -1311.59282453865 0.000000304836 -1311.59282490750 -0.000000368851 -1311.59282491784 -0.000000010336 -1311.59282492366 -0.000000005820 -1311.59282492407 -0.000000000412 -1311.59282492415 -0.000000000082 -1311.59282492410 0.000000000054 -1311.59282492 9 1.305646964373e+03 -7.770419071711e+03 2.801104945043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 402653184 MDV= 402472707 LenX= 402472707 LenY= 402384650 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -18.826909 -18.812301 -18.797391 -18.783827 -18.774677 -18.764266 -18.736503 -14.029772 -10.040964 -10.020017 -10.014593 -10.012776 -10.012314 -10.003468 -9.987258 -9.958976 -9.958537 -9.955544 -9.950491 -9.950277 -9.949847 -9.949092 -9.948599 -9.943410 -9.936152 -9.934459 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0.188137 0.190970 0.200051 0.209758 0.220473 0.222114 0.223726 0.227048 0.234818 0.247690 0.248147 0.253083 0.260554 0.264050 0.274691 0.276336 0.279461 0.286814 0.288099 0.300150 0.301767 0.311351 0.314402 0.320182 0.326145 0.328295 0.334229 0.335685 0.338666 0.343258 0.347650 0.353592 0.358438 0.359813 0.362520 0.363108 0.372265 0.373596 0.377520 0.390047 0.391402 0.396976 0.410705 0.413708 0.420618 0.429437 0.433684 0.436458 0.444315 0.455729 0.465165 0.471745 0.472854 0.485284 0.486530 0.492428 0.496477 0.502553 0.512045 0.516117 0.518923 0.521308 0.535747 0.548643 0.554564 0.556070 0.570760 0.577132 0.586792 0.596249 0.608733 0.623030 0.643787 0.654732 0.662399 0.676826 0.685228 0.698076 0.705160 0.727742 0.738998 0.743932 0.745883 0.768292 0.779043 0.781610 0.784837 0.798841 0.807916 0.809826 0.814409 0.823767 0.841773 0.855649 0.863599 0.877105 0.880343 0.890824 0.905784 0.908379 0.930513 0.936528 0.953939 0.958155 0.964032 0.984603 0.991157 1.014765 1.029343 1.035626 1.049487 1.054414 1.086710 1.092921 1.101059 1.110220 1.128776 1.137113 1.148218 1.163790 1.171025 1.187974 1.199406 1.205012 1.219864 1.235359 1.254222 1.265087 1.310028 1.325062 1.380591 1.391971 1.421621 1.428154 1.635274 1.652875 1.675995 1.700780 1.718276 1.740956 1.771628 22.219664 22.407268 22.424517 22.444997 22.486354 22.533707 22.558261 22.576164 22.590215 22.604590 22.624123 22.637412 22.647993 22.680255 22.702473 22.728830 22.743596 22.754556 22.798560 31.434667 41.487150 41.495899 41.516097 41.535873 41.540119 41.549834 41.562236 29.116147 29.115378 29.115519 29.116671 29.116992 29.116901 29.117554 22.046040 15.957357 15.954560 15.955618 15.958606 15.953920 15.953861 15.958068 15.952248 15.953530 15.952396 15.951375 15.953792 15.955406 15.950914 15.951425 15.954329 15.953385 15.952427 15.955113 2.490609 2.555268 2.449860 2.596835 2.693691 2.494804 2.732140 2.139692 1.611128 1.571964 1.629785 1.624852 1.621163 1.817507 1.723854 1.626710 1.656152 1.781323 1.624506 1.678589 1.697890 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57.408579 57.402260 57.406879 57.413331 57.408979 57.412389 57.411144 57.407600 57.398924 57.399948 57.392335 57.397216 57.394347 57.396531 57.400411 57.400414 57.380893 57.387113 80.074296 105.845561 105.848404 105.844673 105.846569 105.842592 105.839646 105.843677 1.305646964373D+03 PT13728.900S 2017-07-26T11:49:58.000+02:00 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 O O O O O O O N C C C C 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 -0.164684 -0.391108 -0.226976 -0.161886 -0.202184 -0.363653 -0.194376 -0.626152 0.161128 -0.190789 0.415220 0.032185 -0.033064 0.264024 -0.705931 -0.658499 -0.610205 -0.028285 -0.248244 0.193529 0.089829 0.361122 0.255115 0.240380 -0.417809 -0.458155 -0.203947 0.309922 0.273878 0.275959 0.298102 0.247753 0.284766 0.295536 0.394727 0.232185 0.246911 0.313858 0.335867 0.363954 0.00000 -18.76427 -18.73650 -14.02977 -10.04096 -10.02002 -10.01459 -10.01278 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1.19941 1.20501 1.21986 1.23536 1.25422 1.26509 1.31003 1.32506 1.38059 1.39197 1.42162 1.42815 1.63527 1.65287 1.67599 1.70078 1.71828 1.74096 1.77163 22.21966 22.40727 22.42452 22.44500 22.48635 22.53371 22.55826 22.57616 22.59021 22.60459 22.62412 22.63741 22.64799 22.68026 22.70247 22.72883 22.74360 22.75456 22.79856 31.43467 41.48715 41.49590 41.51610 41.53587 41.54012 41.54983 41.56224 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 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0.27472 0.50371 0.21740 0.50840 0.19102 0.43205 0.17351 0.51178 0.25847 0.51408 0.24038 0.49343 0.19036 0.48698 0.17249 0.48222 0.15181 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 O O O O O O O N C C C C 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 -0.212139 -0.383783 -0.286616 -0.186453 -0.207404 -0.369596 -0.250085 -0.604242 0.167335 -0.200461 0.434559 0.021504 -0.043007 0.325701 -0.694508 -0.655722 -0.553939 0.031002 -0.285230 0.194353 0.156034 0.332524 0.259366 0.186370 -0.417025 -0.410252 -0.200015 0.324785 0.264470 0.280464 0.297970 0.212141 0.278894 0.300578 0.394436 0.229747 0.245544 0.316206 0.340527 0.365971 0.00000 2.81851856e+00 -8.92363005e-02 -1.92093875e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1640 -0.2268 -4.8825 8.6725 -117.3118 -174.5731 -152.1224 12.6457 30.0147 -0.7420 30.6907 -26.5707 -4.1200 12.6457 30.0147 -0.7420 337.8002 -36.6511 22.5882 90.4355 101.1992 -129.0442 -30.9716 -5.1990 -1.7348 4.8345 -9474.8511 -3028.4075 -434.8564 190.0561 790.5429 420.4713 -46.9264 -114.3031 -31.2369 -2682.2678 -2090.5268 -551.4064 23.0604 64.8025 38.6654 0 -1311.5928249 5.934E-9 1.234E-5 22.8177588,-19.7546558,-3.063103,9.4017906,22.3152076,-0.551662 C01 [X(C19H13N1O7)] 2.8185186 -0.0892363 -1.9209387 @ 0.000001478 -0.000043756 0.000016267 -0.000034671 -0.000000596 -0.000000800 -0.000012747 -0.000011797 -0.000005268 0.000002493 0.000013345 -0.000015779 -0.000003535 -0.000012719 -0.000004224 0.000003951 -0.000001074 0.000001842 0.000001449 -0.000006919 0.000004280 0.000002241 -0.000012610 0.000011166 0.000019749 -0.000003712 -0.000001038 -0.000010544 0.000017861 -0.000016839 -0.000009167 -0.000008754 -0.000007881 0.000000041 0.000015644 -0.000003876 -0.000000378 -0.000018177 0.000006681 -0.000001847 -0.000000298 -0.000022486 0.000014125 -0.000000477 -0.000009921 0.000004652 0.000006175 0.000004108 -0.000019913 -0.000014339 0.000007180 0.000002943 -0.000004892 0.000030344 0.000000379 -0.000015841 0.000054048 -0.000008255 0.000050291 0.000002685 -0.000006151 0.000007106 -0.000007684 -0.000000430 0.000003615 -0.000017013 0.000004617 0.000002988 -0.000026242 0.000009925 0.000001671 0.000002812 0.000002903 0.000005518 0.000004446 -0.000001957 0.000009439 0.000006468 -0.000002184 0.000002508 0.000003211 -0.000005740 -0.000000786 -0.000003828 0.000000473 -0.000003807 0.000001711 -0.000000852 -0.000003059 -0.000000465 0.000003421 -0.000000007 -0.000001459 0.000007174 0.000001309 -0.000005842 0.000000702 0.000004686 -0.000001095 -0.000000171 0.000002028 0.000003340 0.000032028 0.000015065 -0.000006879 -0.000001136 0.000003777 0.000004682 0.000000659 0.000003039 0.000004756 0.000003594 -0.000002149 -0.000009575 0.000006475 0.000003578 -0.000004396 -0.000005793 -0.000003877 0.000002563 354.2057999999997 AuxInfo=1/0/N:27,25,26,16,15,17,11,22,14,24,10,23,20,9,21,12,19,13,18,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:40OOO1O1O1OO1NC3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;;s2s9s12;s12;s11;s11s14;s10;s3s12;s4s14;s1s5s15;s18;s19s21;s7s8s17;s6s21;s22;s24;s25s26;s10;s15;s15;s16;s17;s17;s25;s2;s26;s27;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000100036 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H13NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2057999999997 0 1 AuxInfo=1/0/N:27,25,26,16,15,17,11,22,14,24,10,23,20,9,21,12,19,13,18,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:40OOO1O1O1OO1NC3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;;s2s9s12;s12;s11;s11s14;s10;s3s12;s4s14;s1s5s15;s18;s19s21;s7s8s17;s6s21;s22;s24;s25s26;s10;s15;s15;s16;s17;s17;s25;s2;s26;s27;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14674.inp" -scrdir="/scratch/" chk=000100036-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 000100036 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 16 16 16 16 16 16 16 14 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000083 0.000024 0.067656 0.013569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.394930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2352.0743611789 296 700 296 95 95 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 40 40 40 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 0 354.2057999999997 AuxInfo=1/0/N:27,25,26,16,15,17,11,22,14,24,10,23,20,9,21,12,19,13,18,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:40OOO1O1O1OO1NC3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;;s2s9s12;s12;s11;s11s14;s10;s3s12;s4s14;s1s5s15;s18;s19s21;s7s8s17;s6s21;s22;s24;s25s26;s10;s15;s15;s16;s17;s17;s25;s2;s26;s27;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.202996 0.000000 6.452571 2.499316 0.000000 7.077346 6.107155 5.523599 0.000000 2.282627 6.279424 8.292019 7.452638 0.000000 8.995929 5.156668 2.657616 6.117490 10.670902 0.000000 3.489353 4.350683 6.790365 9.467226 5.432333 9.416433 0.000000 3.627827 5.701397 8.098115 9.635797 4.796307 10.706057 2.321840 0.000000 2.495435 2.395030 4.221341 5.101893 4.144557 6.672971 4.392525 4.893838 0.000000 1.499566 2.818895 5.155988 6.585636 3.651850 7.758881 2.999164 3.593737 1.511604 0.000000 2.874438 3.684391 5.056300 4.266357 3.698036 7.230979 5.497095 5.536529 1.409924 2.537651 0.000000 4.919964 2.451042 2.386322 3.687377 6.369302 4.384544 6.346024 7.126109 2.480177 3.861436 2.847003 0.000000 3.761984 1.370118 2.797330 4.872892 5.532456 5.287383 4.918110 5.818437 1.424224 2.539556 2.450794 1.435544 0.000000 5.098893 3.731255 3.696935 2.410362 6.056032 5.231505 7.146921 7.569581 2.840959 4.352343 2.449946 1.427128 2.463779 0.000000 2.509308 4.904228 6.531779 5.242141 2.446714 8.745481 5.576547 5.110910 2.510803 2.896072 1.514768 4.361276 3.825359 3.846047 0.000000 4.255403 4.201721 4.846873 2.850591 4.835481 6.612477 6.787936 6.879092 2.452327 3.840041 1.416359 2.460562 2.832259 1.407421 2.556169 0.000000 2.479948 3.413434 5.734902 7.360235 4.325626 8.327282 2.448248 2.479057 2.553516 1.547197 3.429326 4.653042 3.368166 5.177590 3.579499 4.680216 0.000000 6.215218 2.874564 1.297442 4.227056 7.794153 2.913964 7.169831 8.196680 3.817477 5.045533 4.320236 1.473585 2.507274 2.539222 5.834188 3.822485 5.734606 0.000000 6.538396 4.974886 4.251256 1.272395 7.293426 5.000589 8.616361 9.013186 4.330001 5.841301 3.809102 2.524681 3.831724 1.489137 5.059325 2.503980 6.627011 2.954742 0.000000 1.399306 5.091563 7.092645 6.587581 1.244939 9.494699 4.747767 4.344784 2.911622 2.526621 2.566242 5.188205 4.314216 4.973334 1.532996 3.831934 3.315934 6.610847 6.292814 0.000000 7.441185 4.353168 2.434095 3.717131 8.795923 2.436243 8.627056 9.545142 5.023626 6.371121 5.218769 2.543630 3.851335 2.950499 6.705284 4.357911 7.069026 1.479602 2.565639 7.657663 0.000000 7.566021 5.182693 3.715841 2.415951 8.576618 3.728165 9.240641 9.889101 5.211008 6.684309 5.010420 2.901731 4.337177 2.560613 6.382496 3.851619 7.430093 2.519855 1.502126 7.517623 1.436099 0.000000 2.963907 4.398648 6.836776 8.853913 4.716156 9.468926 1.263741 1.382792 3.893230 2.533215 4.798472 6.030189 4.657025 6.640841 4.708134 6.122287 1.539011 7.019236 8.108779 4.000238 8.417531 8.872989 0.000000 8.732471 5.295818 2.948867 4.870967 10.179162 1.389131 9.629644 10.697698 6.331881 7.599758 6.628524 3.875948 5.061004 4.382132 8.124078 5.789459 8.243768 2.555441 3.852300 9.033540 1.432285 2.455049 9.525172 0.000000 8.893034 6.574219 4.911404 2.803105 9.751870 4.223920 10.649666 11.248573 6.580083 8.067574 6.257218 4.312154 5.747650 3.831953 7.544684 4.988678 8.802332 3.823365 2.486097 8.748274 2.481173 1.411306 10.262094 2.834819 0.000000 9.902715 6.667650 4.366419 5.059273 11.182399 2.435676 10.992813 11.966943 7.497175 8.840826 7.609550 5.017368 6.311808 5.220468 9.059629 6.592787 9.499961 3.847832 4.319873 10.076553 2.475297 2.819087 10.833119 1.420417 2.438682 0.000000 9.974591 7.211909 5.171593 4.213146 10.992974 3.722135 11.451118 12.215924 7.604144 9.045514 7.453665 5.193489 6.598998 5.003771 8.808976 6.261708 9.746652 4.341094 3.793709 9.952141 2.861973 2.443903 11.163084 2.456063 1.410069 1.406358 0.000000 2.062657 2.509270 4.945336 7.171537 4.333960 7.579460 2.618092 3.916737 2.165178 1.102627 3.386400 4.101910 2.702058 4.847344 3.881721 4.564271 2.153968 5.069646 6.310480 3.333288 6.474182 6.975486 2.656886 7.588186 8.376269 8.894758 9.240318 0.000000 3.042356 5.316544 6.960175 5.615054 2.896513 9.166222 5.646992 4.784000 3.028063 3.280897 2.161442 4.837593 4.297656 4.324818 1.110534 3.074963 3.469998 6.281427 5.483292 2.138101 7.139797 6.803530 4.602765 8.547396 7.938518 9.469723 9.204371 4.365290 0.000000 3.345293 5.777466 7.185062 5.034151 2.594823 9.224856 6.605230 6.084819 3.402953 3.914628 2.180835 4.898286 4.603520 4.111126 1.102361 2.721946 4.678293 6.354578 5.099692 2.135811 7.046102 6.522282 5.756968 8.475580 7.555035 9.285790 8.884261 4.828120 1.765358 0.000000 4.908721 5.296353 5.807993 2.504785 5.009555 7.340536 7.682925 7.555145 3.450798 4.729174 2.194101 3.440759 3.926755 2.154746 2.796210 1.094669 5.516229 4.691720 2.683917 4.198671 4.972303 4.174235 6.934305 6.374925 5.080258 6.991331 6.445711 5.519683 3.225868 2.547962 0.000000 2.770971 4.167628 6.290656 7.141321 4.088758 8.784594 3.361496 2.583052 2.841841 2.200221 3.282147 4.916916 3.827488 5.174120 3.154908 4.487472 1.106038 6.105998 6.559465 3.139874 7.319936 7.499637 2.215992 8.560351 8.814638 9.732167 9.845364 3.084626 2.732378 4.220689 5.168563 0.000000 3.420381 2.878041 5.053837 7.293032 5.354035 7.599764 2.743193 3.165849 2.741350 2.151482 3.791446 4.318774 3.084632 5.051427 4.286056 4.836151 1.105780 5.193637 6.439866 4.267907 6.548037 7.057102 2.143073 7.620414 8.427577 8.906794 9.261845 2.491737 4.154584 5.380979 5.758398 1.791550 0.000000 9.157177 7.279908 5.845839 2.420608 9.768258 5.316979 11.181060 11.607510 6.955499 8.465392 6.415399 4.898419 6.311047 4.118920 7.561606 5.049489 9.212205 4.674127 2.637948 8.845870 3.455859 2.154655 10.703091 3.927849 1.093450 3.441365 2.193213 8.875230 7.929879 7.426426 4.902346 9.115984 8.932333 0.000000 5.216943 1.047534 1.544481 6.077803 7.241616 4.175219 5.256698 6.675579 3.249257 3.855302 4.394185 2.427982 1.943553 3.846246 5.736537 4.627928 4.397913 2.267598 4.855852 6.047865 3.709333 4.756605 5.372619 4.460120 6.088956 5.865881 6.554328 3.521077 6.153006 6.539327 5.699935 5.103888 3.741445 6.906271 0.000000 10.873757 7.455835 5.039591 6.131655 12.222131 2.668244 11.786235 12.851685 8.473871 9.771254 8.658479 5.999024 7.232721 6.293530 10.122583 7.675271 10.400708 4.731625 5.417644 11.106487 3.464808 3.916971 11.690644 2.179665 3.434147 1.097886 2.174362 9.759769 10.529214 10.369777 8.088757 10.676118 9.752385 4.353973 6.578531 0.000000 10.989098 8.306004 6.246656 4.862699 11.912359 4.601344 12.536674 13.260581 8.640553 10.097705 8.413225 6.258251 7.673412 5.971337 9.720884 7.164809 10.797722 5.435595 4.663888 10.904701 3.956455 3.437842 12.228875 3.444473 2.178317 2.168204 1.094505 10.313459 10.101818 9.724101 7.238094 10.858106 10.322265 2.539524 7.645078 2.497823 0.000000 3.725710 6.058623 8.370335 9.347691 4.512654 10.931937 3.240529 1.017902 4.926908 3.806051 5.330916 7.169660 5.967070 7.439492 4.730726 6.630467 2.657463 8.327466 8.835737 4.119664 9.597852 9.808818 2.111161 10.808184 11.125850 12.016092 12.160033 4.375617 4.222588 5.648274 7.193877 2.317435 3.411591 11.402222 7.034664 12.939229 13.175255 0.000000 4.331595 6.464775 8.892656 10.622012 5.385638 11.512955 2.551451 1.020354 5.800700 4.420496 6.480189 8.039862 6.693327 8.530169 6.005897 7.844421 3.414525 9.070481 9.986328 5.093607 10.449708 10.841015 2.070692 11.571199 12.211856 12.866441 13.157787 4.580653 5.714584 6.940637 8.520170 3.602395 4.034667 12.589114 7.425523 13.730021 14.211377 1.755854 0.000000 9.980157 6.104892 3.613259 6.841596 11.654706 0.992411 10.321627 11.649592 7.665241 8.740479 8.209620 5.365560 6.277984 6.155006 9.724013 7.548732 9.289901 3.898951 5.796814 10.482848 3.271108 4.425864 10.408114 1.971099 4.662177 2.471203 3.871801 8.534844 10.140049 10.181921 8.233794 9.751594 8.535431 5.742699 5.102158 2.268676 4.572598 11.887342 12.443790 0.000000 C19H13NO7 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 0 354.2057999999997 AuxInfo=1/0/N:27,25,26,16,15,17,11,22,14,24,10,23,20,9,21,12,19,13,18,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:40OOO1O1O1OO1NC3CC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;;s2s9s12;s12;s11;s11s14;s10;s3s12;s4s14;s1s5s15;s18;s19s21;s7s8s17;s6s21;s22;s24;s25s26;s10;s15;s15;s16;s17;s17;s25;s2;s26;s27;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4074233 0.1001316 0.0833343 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= 17766 NPrTT= 93271 LenC2= 14371 LenP2D= 45138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.29D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 280 280 280 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1311.08389555975 -1311.11914725297 -0.035251693220 -1311.15846380595 -0.039316552985 -1308.97938763268 2.179076173272 -1311.41772654261 -2.438338909925 -1310.09610925557 1.321617287037 -1311.43896806111 -1.342858805543 -1311.52058806287 -0.081620001760 -1311.58854404799 -0.067955985121 -1311.59183497513 -0.003290927141 -1311.59262812310 -0.000793147970 -1311.59275261444 -0.000124491331 -1311.59276313299 -0.000010518559 -1311.59276661766 -0.000003484663 -1311.59279962082 -0.000033003163 -1311.59280930152 -0.000009680698 -1311.59279956846 0.000009733056 -1311.59281132613 -0.000011757669 -1311.59281178313 -0.000000456998 -1311.59281178870 -0.000000005567 -1311.59281178930 -0.000000000597 -1311.59281178931 -0.000000000012 -1311.59281178936 -0.000000000055 -1311.59281179 23 1.305647046557e+03 -7.770419431340e+03 2.801105211815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285514 IEndB= 285514 NGot= 402653184 MDV= 402472223 LenX= 402472223 LenY= 402384166 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652484 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= 690000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.57D+03 2.13D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 4.03D+02 4.05D+00. 120 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.64D+00 1.10D-01. 120 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.32D-03 1.91D-03. 111 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 3.66D-07 4.76D-05. 30 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 3.49D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.07D-14 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 624 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 431.182 -12.556 263.371 5.400 18.804 114.759 775.832 -11.964 695.359 24.572 85.512 204.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7427.700S 2017-07-26T12:21:06.000+02:00 -18.82691 -18.81229 -18.79739 -18.78382 -18.77468 -18.76427 -18.73650 -14.02978 -10.04096 -10.02001 -10.01459 -10.01278 -10.01231 -10.00347 -9.98726 -9.95897 -9.95853 -9.95554 -9.95049 -9.95027 -9.94985 -9.94909 -9.94860 -9.94341 -9.93615 -9.93446 -9.92989 -1.01214 -1.01171 -0.99814 -0.96858 -0.96285 -0.95124 -0.94216 -0.83418 -0.82771 -0.81716 -0.77115 -0.74628 -0.73337 -0.71737 -0.70457 -0.68739 -0.64573 -0.63132 -0.61062 -0.60430 -0.58032 -0.55997 -0.55233 -0.54004 -0.51357 -0.51094 -0.49777 -0.48768 -0.47630 -0.46923 -0.46290 -0.45815 -0.45326 -0.44515 -0.42998 -0.42339 -0.42316 -0.41629 -0.40574 -0.39798 -0.39475 -0.38916 -0.38271 -0.38137 -0.37834 -0.37175 -0.36361 -0.35983 -0.35818 -0.34948 -0.34712 -0.33920 -0.33582 -0.33130 -0.32469 -0.32190 -0.30892 -0.29920 -0.26976 -0.26177 -0.25792 -0.23713 -0.23666 -0.23466 -0.23112 -0.22635 -0.22458 -0.20733 -0.15412 -0.10371 -0.07769 -0.05847 -0.05299 -0.02898 -0.01614 -0.00663 0.00558 0.03669 0.04125 0.06195 0.06599 0.07264 0.07909 0.08807 0.10038 0.10852 0.11221 0.11636 0.12083 0.12263 0.12952 0.13571 0.14391 0.14887 0.15015 0.15375 0.16522 0.17325 0.17665 0.18093 0.18404 0.18814 0.19098 0.20006 0.20977 0.22049 0.22212 0.22373 0.22708 0.23483 0.24769 0.24815 0.25310 0.26055 0.26407 0.27470 0.27633 0.27946 0.28681 0.28810 0.30014 0.30178 0.31136 0.31441 0.32020 0.32616 0.32829 0.33422 0.33569 0.33867 0.34326 0.34766 0.35359 0.35845 0.35982 0.36253 0.36313 0.37227 0.37361 0.37752 0.39004 0.39141 0.39699 0.41071 0.41370 0.42062 0.42943 0.43368 0.43646 0.44431 0.45574 0.46517 0.47174 0.47285 0.48529 0.48654 0.49243 0.49647 0.50255 0.51204 0.51611 0.51891 0.52130 0.53574 0.54863 0.55456 0.55606 0.57074 0.57712 0.58679 0.59624 0.60874 0.62303 0.64379 0.65473 0.66240 0.67683 0.68522 0.69808 0.70515 0.72774 0.73900 0.74393 0.74589 0.76829 0.77905 0.78160 0.78483 0.79884 0.80790 0.80983 0.81440 0.82377 0.84177 0.85565 0.86360 0.87711 0.88033 0.89082 0.90578 0.90837 0.93051 0.93652 0.95394 0.95817 0.96403 0.98461 0.99117 1.01476 1.02934 1.03568 1.04951 1.05441 1.08674 1.09292 1.10106 1.11023 1.12878 1.13713 1.14823 1.16381 1.17105 1.18799 1.19940 1.20501 1.21985 1.23536 1.25422 1.26508 1.31003 1.32507 1.38060 1.39198 1.42163 1.42815 1.63527 1.65287 1.67599 1.70078 1.71826 1.74096 1.77162 22.21967 22.40727 22.42452 22.44499 22.48636 22.53371 22.55826 22.57616 22.59022 22.60459 22.62412 22.63741 22.64800 22.68026 22.70248 22.72883 22.74360 22.75456 22.79856 31.43466 41.48714 41.49590 41.51610 41.53587 41.54012 41.54984 41.56224 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 O O O O O O O N C C C C 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 -0.212149 -0.383784 -0.286637 -0.186454 -0.207396 -0.369610 -0.250085 -0.604258 0.167373 -0.200475 0.434594 0.021501 -0.043062 0.325676 -0.694500 -0.655614 -0.553921 0.030977 -0.285266 0.194350 0.156095 0.332520 0.259367 0.186396 -0.417070 -0.410264 -0.200023 0.324779 0.264465 0.280462 0.297946 0.212118 0.278926 0.300588 0.394436 0.229736 0.245544 0.316217 0.340530 0.365973 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 23 24 25 26 27 O O O O O O O N C C C C C C C C C C C C C C C C C C C -0.212149 0.010652 -0.286637 -0.186454 -0.207396 -0.003637 -0.250085 0.052488 0.167373 0.124304 0.434594 0.021501 -0.043062 0.325676 -0.149574 -0.357667 -0.062877 0.030977 -0.285266 0.194350 0.156095 0.332520 0.259367 0.186396 -0.116482 -0.180528 0.045521 0.00000 2.76554635e+00 1.09617461e-01 1.99548493e+00 4.31181568e+02 -1.25562902e+01 2.63370637e+02 5.39950842e+00 1.88040863e+01 1.14759199e+02 -1.8842 -0.0007 -0.0006 0.0002 6.7016 9.2199 26.6439 31.0131 35.9211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5813 30.9809 35.8781 46.9703 55.8301 68.5452 95.1445 108.0282 131.0831 142.9027 150.3485 166.3304 188.1786 223.3181 241.7531 247.6333 293.3788 326.3879 330.1887 366.5168 368.3071 382.5474 425.5795 427.1525 429.7679 433.5493 448.8424 456.1267 468.3317 483.3639 496.8230 519.3262 527.7294 532.5388 549.4531 565.8800 579.1463 591.5731 595.0810 603.1750 655.4984 672.4355 682.0353 702.1838 732.9330 747.0482 758.2894 767.0126 788.8356 794.6834 844.6710 854.3106 883.6670 895.7043 903.3968 912.8469 927.2585 956.0454 966.6193 991.9945 997.6009 1007.2831 1035.3173 1053.1704 1074.5276 1075.9087 1103.9559 1116.2983 1162.4464 1175.9791 1182.4201 1184.6410 1194.0586 1218.7082 1249.0899 1261.8829 1268.4035 1289.6383 1295.3902 1311.2415 1327.4791 1344.3076 1358.9758 1365.9371 1398.7729 1413.7211 1422.1192 1431.7570 1437.5074 1441.9794 1460.3180 1471.5734 1540.7277 1553.9982 1579.5517 1593.7163 1599.1434 1600.3716 1626.6120 1652.5416 1666.4329 2614.1161 2969.9408 3001.3536 3062.8962 3075.3172 3077.3079 3119.1991 3153.4483 3156.2347 3175.4272 3519.6870 3534.3453 3674.6993 6.5485 6.9409 5.6395 7.7657 6.3020 7.2203 4.1937 6.3812 7.8342 6.2669 6.4048 8.0354 4.4790 7.0125 4.8675 7.0426 5.4910 6.6684 8.6542 9.1723 5.5746 2.7074 3.6031 6.3767 6.2339 1.3167 8.1735 3.2363 4.3175 3.4447 1.8783 3.0930 3.2853 4.5541 4.2104 5.3575 4.7855 4.6154 6.2366 2.2179 4.1460 3.1904 3.8384 5.1399 5.2686 4.5484 6.1378 5.3367 5.8227 1.8300 4.7417 3.1616 3.6006 2.8918 2.5493 2.5383 1.9646 2.0297 3.7507 1.0643 1.3811 4.7146 3.1486 4.7995 2.4362 2.4002 3.0432 3.3567 1.3975 1.2294 1.5285 1.3139 1.6185 2.0248 1.9861 1.9962 1.5242 2.0606 2.6586 1.5576 2.9042 2.2755 4.4961 2.6553 7.4833 3.3687 4.0871 1.1728 1.2674 2.8956 4.6597 3.2796 6.5423 4.2393 5.6808 6.1479 3.8176 1.7254 6.2507 3.7324 11.3412 1.0721 1.0685 1.0598 1.0937 1.0913 1.0936 1.0897 1.0920 1.0911 1.0977 1.0452 1.0658 1.1039 0.0027 0.0039 0.0043 0.0101 0.0116 0.0200 0.0224 0.0439 0.0793 0.0754 0.0853 0.1310 0.0934 0.2060 0.1676 0.2544 0.2785 0.4185 0.5559 0.7260 0.4455 0.2334 0.3845 0.6855 0.6784 0.1458 0.9702 0.3967 0.5579 0.4742 0.2732 0.4915 0.5391 0.7609 0.7489 1.0108 0.9457 0.9517 1.3012 0.4754 1.0496 0.8500 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