Gaussian 09 GINC-KIMIK2027 CBGUSER 000003715 EM64L-G09RevD.01 12-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 341.66059999999976 0 1 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,10,18,24,16,7,8,9,19,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s3s6;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32169.inp" -scrdir="/scratch/" chk=000003715.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 000003715 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 20 20 21 21 22 22 23 23 25 25 25 24 16 25 15 19 41 19 9 10 15 8 10 11 9 12 13 14 19 26 27 16 28 17 29 30 31 32 18 17 33 20 21 22 34 23 35 24 36 24 37 38 39 40 1.7209 1.3621 1.4263 1.2267 1.3566 0.981 1.2246 1.3992 1.3822 1.4121 1.4144 1.3722 1.4785 1.4018 1.4107 1.4082 1.4825 1.5125 1.0959 1.0952 1.3962 1.087 1.3987 1.0789 1.0938 1.0951 1.0949 1.4756 1.3889 1.0855 1.3925 1.3925 1.3948 1.0868 1.3948 1.0868 1.3949 1.087 1.3948 1.087 1.0953 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 9 9 10 8 8 10 7 7 9 6 6 8 6 6 7 7 7 7 19 19 26 8 8 16 9 9 17 10 10 10 30 30 31 3 3 6 2 2 12 13 13 16 15 15 20 4 4 5 18 18 22 18 18 23 20 20 24 21 21 24 1 1 22 2 2 2 38 38 39 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 25 25 25 25 41 10 15 15 10 11 11 9 12 12 8 13 13 7 14 14 19 26 27 26 27 27 16 28 28 17 29 29 30 31 32 31 32 32 6 18 18 12 17 17 16 33 33 20 21 21 5 11 11 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 38 39 40 39 40 40 117.04 111.9069 107.9056 127.161 124.9103 107.6134 126.2121 126.1741 107.3893 133.0737 119.5369 107.638 131.7131 120.6445 109.4496 123.7593 126.7907 111.5611 111.136 110.9251 107.4195 109.3451 106.2515 119.6494 120.4541 119.8964 118.7998 123.6474 117.5528 112.4654 111.0868 111.0542 105.8747 106.5644 109.5621 117.9715 117.3141 124.7114 119.7171 119.8984 120.3844 120.9831 115.4353 123.5816 119.8041 119.865 120.3309 123.2308 112.8247 123.9118 119.8372 120.6956 119.4672 119.8317 120.697 119.4713 119.9985 119.188 120.8134 120.0024 119.1942 120.8034 119.995 120.0057 119.9993 111.5927 111.5962 107.1424 112.3321 106.9013 106.9068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 16 41 41 10 10 15 15 9 9 15 15 9 9 10 10 10 10 11 11 8 8 11 11 8 8 8 10 10 10 7 7 12 12 7 7 9 9 6 6 8 8 6 6 6 7 7 7 7 7 26 26 27 27 8 8 28 28 9 9 29 29 3 3 6 6 2 2 12 12 15 15 21 21 15 15 20 20 18 18 34 34 18 18 35 35 20 20 36 36 21 21 37 37 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 25 25 25 19 19 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 17 38 39 40 5 11 8 13 8 13 7 14 7 14 3 18 3 18 9 12 9 12 6 14 6 14 19 26 27 19 26 27 6 13 6 13 16 28 16 28 17 29 17 29 30 31 32 30 31 32 4 5 4 5 4 5 2 17 2 17 16 33 16 33 20 21 20 21 13 33 13 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 1 23 1 23 1 22 1 22 -179.9008 -0.0054 63.3153 -63.2812 -179.9872 0.7866 178.7754 -0.5821 -179.7991 -178.8919 1.8911 0.6725 -179.5481 179.0299 -1.1907 -179.3459 -0.0012 2.6155 -178.0398 0.1252 -179.755 179.907 0.0268 -0.4938 179.7352 179.7243 -0.0466 89.9967 -29.8621 -147.8343 -90.2609 149.8803 31.908 0.2816 179.6023 -179.8189 -0.4983 -179.9201 -0.057 0.2113 -179.9256 179.607 -0.4157 0.4743 -179.5484 -177.9159 -59.4464 62.7597 1.8243 120.2938 -117.5 147.0955 -34.9315 -90.8769 87.096 24.0214 -158.0056 179.9883 0.0934 0.1245 -179.7704 -0.1661 179.8717 179.8551 -0.107 -90.6477 89.3001 90.0037 -90.0485 179.9895 -0.0515 -0.1158 179.8432 179.953 -0.0811 0.0055 179.9714 -179.9573 0.0825 -0.0097 -179.97 0.0069 179.9502 -179.9595 -0.0162 0.0017 -179.9491 179.9624 0.0117 179.9197 -0.0149 -0.0227 -179.9573 -179.924 0.0106 0.026 179.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88982 LenC2= 14571 LenP2D= 45626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.21D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00143 0.00418 0.00578 0.01271 0.01367 0.01618 0.01658 0.01857 0.01934 0.01974 0.02025 0.02060 0.02077 0.02132 0.02147 0.02154 0.02158 0.02158 0.02163 0.02163 0.02167 0.02178 0.02186 0.02188 0.02208 0.02258 0.02288 0.02461 0.03450 0.04251 0.04873 0.05468 0.06671 0.07209 0.07436 0.09614 0.09881 0.10699 0.13239 0.13688 0.15440 0.15695 0.15925 0.15990 0.15997 0.16001 0.16012 0.16015 0.16041 0.16049 0.16067 0.16094 0.16139 0.18391 0.20546 0.22023 0.22484 0.23038 0.23410 0.23831 0.24488 0.24659 0.24792 0.24920 0.24987 0.25140 0.25155 0.25772 0.26695 0.27918 0.29158 0.30966 0.31312 0.33418 0.33838 0.33968 0.34197 0.34207 0.34262 0.34274 0.34325 0.34453 0.34694 0.34960 0.35149 0.35161 0.35183 0.35188 0.35293 0.35662 0.36094 0.36402 0.38704 0.40343 0.40997 0.41649 0.42349 0.42605 0.42773 0.43760 0.44516 0.45237 0.45761 0.46162 0.46431 0.46862 0.47528 0.47658 0.48546 0.50751 0.51162 0.53557 0.57584 0.74928 0.87131 0.92171 RFO step: Lambda=-1.86067336D-08. 1 2 0.00073896 0.00000066 0.00000049 0.00000008 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 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 3.43874 2.65890 2.76491 2.39048 2.65243 1.88247 2.36073 2.71278 2.71303 2.69414 2.75297 2.62780 2.85805 2.70820 2.66519 2.65772 2.83644 2.88254 2.08411 2.08323 2.67015 2.06639 2.67152 2.06391 2.08200 2.08801 2.08482 2.83125 2.69155 2.06630 2.68174 2.68332 2.66279 2.06846 2.66490 2.06774 2.66517 2.06640 2.66397 2.06626 2.09353 2.09340 2.07874 2.05430 1.91127 1.89020 2.22503 2.16067 1.89088 2.18326 2.20905 1.87734 2.30356 2.10189 1.86987 2.29992 2.11062 1.89608 2.13593 2.24935 1.94215 1.92201 1.93047 1.89995 1.87464 1.89324 2.06814 2.12913 2.08591 2.06820 2.13313 2.08186 1.91531 1.94703 1.95142 1.87691 1.91328 1.85764 2.11129 2.11252 2.05809 2.00934 2.16306 2.11075 2.10544 2.07008 2.10766 2.06081 2.13188 2.08534 2.13421 1.94082 2.20799 2.10639 2.07406 2.10267 2.10199 2.09643 2.08470 2.06906 2.11125 2.10285 2.07252 2.10824 2.10242 2.07719 2.07525 2.13072 1.94597 1.94554 1.83423 1.91156 1.91255 1.91244 3.12712 -0.00517 1.07036 -1.07191 3.14100 -0.03216 3.09082 -0.02522 3.03465 -3.04011 0.01976 0.02783 3.10974 3.04847 -0.15281 2.49558 -0.69990 -0.50114 2.58657 0.00346 -3.10700 -3.13440 0.03833 -0.01918 -3.09603 3.11860 0.04176 1.43818 -0.67027 -2.76275 -1.69900 2.47574 0.38326 0.01352 -3.05704 3.12827 0.05771 3.07909 -0.06464 -0.02807 3.11139 -3.09751 0.04303 -0.04698 3.09356 -2.90454 -0.82624 1.25175 0.16439 2.24269 -1.96251 -1.71719 1.40483 0.40417 -2.75700 2.45075 -0.71042 3.14059 -0.01001 0.00108 3.13367 0.00868 -3.13636 -3.13189 0.00626 -0.52329 2.50872 2.67222 -0.57895 -3.13135 0.01377 0.02007 -3.11800 3.06315 -0.06662 0.02812 -3.10164 -3.04307 0.08528 -0.01255 3.11580 -0.02101 3.12862 3.10856 -0.02499 -0.00945 3.12833 -3.13789 -0.00011 -3.13574 -0.00166 -0.00214 3.13194 -3.13229 0.01681 0.01310 -3.12098 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00011 0.00015 0.00014 0.00015 0.00005 0.00012 0.00003 0.00010 0.00015 0.00022 -0.00010 -0.00019 -0.00022 -0.00030 -0.00002 0.00001 0.00012 0.00015 -0.00011 -0.00018 -0.00008 -0.00015 0.00013 0.00023 0.00010 0.00020 -0.00022 -0.00024 -0.00017 -0.00018 -0.00020 -0.00013 0.00005 -0.00001 0.00011 0.00005 0.00009 -0.00002 0.00001 -0.00010 -0.00017 -0.00007 -0.00010 0.00001 0.00001 -0.00001 -0.00004 -0.00010 -0.00012 -0.00014 0.00001 0.00009 0.00001 0.00009 -0.00006 0.00002 -0.00007 -0.00002 0.00003 0.00009 0.00009 0.00011 -0.00001 0.00001 -0.00009 -0.00017 -0.00012 -0.00020 0.00003 0.00001 -0.00004 -0.00005 -0.00004 -0.00006 0.00005 0.00003 0.00007 0.00005 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00006 0.00000 0.00004 0.00004 0.00005 -0.00003 -0.00001 -0.00001 0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00010 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00001 -0.00005 0.00004 0.00001 0.00011 -0.00012 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00014 0.00014 0.00008 -0.00011 -0.00010 0.00007 -0.00006 0.00013 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00008 -0.00009 0.00003 -0.00009 0.00011 -0.00005 0.00006 -0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00014 -0.00013 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00009 -0.00013 0.00014 0.00014 0.00013 -0.00014 -0.00016 -0.00006 0.00002 0.00012 0.00020 -0.00004 -0.00011 -0.00022 -0.00029 0.00008 0.00012 0.00029 0.00034 -0.00016 -0.00003 -0.00043 -0.00031 0.00012 0.00021 0.00040 0.00049 -0.00003 -0.00009 -0.00011 -0.00035 -0.00041 -0.00044 0.00013 0.00006 0.00002 -0.00005 -0.00005 -0.00003 0.00009 0.00011 -0.00014 -0.00003 -0.00005 0.00006 -0.00071 -0.00082 -0.00092 -0.00080 -0.00092 -0.00102 0.00217 0.00215 0.00213 0.00211 0.00228 0.00226 -0.00006 -0.00003 -0.00009 -0.00006 0.00010 0.00014 0.00000 0.00004 -0.00036 -0.00038 -0.00041 -0.00042 -0.00003 -0.00007 -0.00007 -0.00011 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 3.43878 2.65891 2.76493 2.39046 2.65237 1.88247 2.36077 2.71283 2.71308 2.69411 2.75296 2.62779 2.85812 2.70819 2.66517 2.65773 2.83643 2.88243 2.08411 2.08320 2.67015 2.06639 2.67152 2.06390 2.08199 2.08806 2.08479 2.83128 2.69153 2.06630 2.68172 2.68332 2.66281 2.06846 2.66490 2.06774 2.66516 2.06639 2.66397 2.06626 2.09353 2.09340 2.07873 2.05427 1.91122 1.89018 2.22498 2.16072 1.89089 2.18337 2.20892 1.87736 2.30355 2.10187 1.86986 2.29993 2.11063 1.89607 2.13579 2.24949 1.94223 1.92190 1.93036 1.90002 1.87458 1.89337 2.06815 2.12918 2.08585 2.06820 2.13313 2.08186 1.91539 1.94694 1.95145 1.87682 1.91339 1.85759 2.11136 2.11249 2.05805 2.00932 2.16307 2.11076 2.10543 2.07009 2.10766 2.06084 2.13183 2.08535 2.13419 1.94096 2.20786 2.10638 2.07408 2.10266 2.10198 2.09640 2.08472 2.06905 2.11125 2.10285 2.07250 2.10827 2.10242 2.07718 2.07524 2.13074 1.94596 1.94554 1.83423 1.91156 1.91255 1.91245 3.12702 -0.00530 1.07050 -1.07177 3.14113 -0.03230 3.09066 -0.02527 3.03468 -3.03999 0.01997 0.02779 3.10963 3.04824 -0.15310 2.49566 -0.69977 -0.50085 2.58691 0.00329 -3.10703 -3.13484 0.03802 -0.01906 -3.09581 3.11901 0.04225 1.43815 -0.67036 -2.76286 -1.69935 2.47532 0.38282 0.01366 -3.05698 3.12829 0.05766 3.07904 -0.06466 -0.02798 3.11150 -3.09764 0.04300 -0.04703 3.09362 -2.90525 -0.82706 1.25083 0.16358 2.24177 -1.96352 -1.71502 1.40698 0.40629 -2.75489 2.45303 -0.70815 3.14052 -0.01004 0.00098 3.13361 0.00879 -3.13622 -3.13189 0.00630 -0.52365 2.50835 2.67182 -0.57937 -3.13138 0.01370 0.02000 -3.11811 3.06315 -0.06664 0.02814 -3.10165 -3.04306 0.08531 -0.01255 3.11582 -0.02104 3.12861 3.10856 -0.02498 -0.00947 3.12833 -3.13792 -0.00012 -3.13572 -0.00165 -0.00214 3.13193 -3.13228 0.01682 0.01309 -3.12099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.005947 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.879336e-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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 20 20 21 21 22 22 23 23 25 25 25 24 16 25 15 19 41 19 9 10 15 8 10 11 9 12 13 14 19 26 27 16 28 17 29 30 31 32 18 17 33 20 21 22 34 23 35 24 36 24 37 38 39 40 1.8197 1.407 1.4631 1.265 1.4036 0.9962 1.2492 1.4355 1.4357 1.4257 1.4568 1.3906 1.5124 1.4331 1.4104 1.4064 1.501 1.5254 1.1029 1.1024 1.413 1.0935 1.4137 1.0922 1.1017 1.1049 1.1032 1.4982 1.4243 1.0934 1.4191 1.42 1.4091 1.0946 1.4102 1.0942 1.4103 1.0935 1.4097 1.0934 1.1078 1.1078 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 19 9 9 10 8 8 10 7 7 9 6 6 8 6 6 7 7 7 7 19 19 26 8 8 16 9 9 17 10 10 10 30 30 31 3 3 6 2 2 12 13 13 16 15 15 20 4 4 5 18 18 22 18 18 23 20 20 24 21 21 24 1 1 22 2 2 2 38 38 39 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 25 25 25 25 41 10 15 15 10 11 11 9 12 12 8 13 13 7 14 14 19 26 27 26 27 27 16 28 28 17 29 29 30 31 32 31 32 32 6 18 18 12 17 17 16 33 33 20 21 21 5 11 11 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 38 39 40 39 40 40 117.7025 109.5077 108.3002 127.485 123.7974 108.3392 125.0914 126.569 107.5637 131.9842 120.4292 107.1356 131.776 120.9295 108.6373 122.3795 128.8783 111.2768 110.1232 110.6076 108.859 107.4089 108.4746 118.4959 121.9899 119.5141 118.499 122.2194 119.2816 109.7394 111.5567 111.808 107.5389 109.6229 106.4347 120.9682 121.0385 117.9198 115.1266 123.9341 120.9371 120.633 118.6069 120.7598 118.0759 122.1479 119.4809 122.2814 111.2007 126.5083 120.6872 118.8351 120.4742 120.4349 120.1163 119.4445 118.5484 120.9657 120.4843 118.7465 120.7932 120.4599 119.0144 118.9032 122.081 111.4958 111.4711 105.0935 109.5242 109.5813 109.5749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 16 16 16 41 41 10 10 15 15 9 9 15 15 9 9 10 10 10 10 11 11 8 8 11 11 8 8 8 10 10 10 7 7 12 12 7 7 9 9 6 6 8 8 6 6 6 7 7 7 7 7 26 26 27 27 8 8 28 28 9 9 29 29 3 3 6 6 2 2 12 12 15 15 21 21 15 15 20 20 18 18 34 34 18 18 35 35 20 20 36 36 21 21 37 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 25 25 25 19 19 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 17 38 39 40 5 11 8 13 8 13 7 14 7 14 3 18 3 18 9 12 9 12 6 14 6 14 19 26 27 19 26 27 6 13 6 13 16 28 16 28 17 29 17 29 30 31 32 30 31 32 4 5 4 5 4 5 2 17 2 17 16 33 16 33 20 21 20 21 13 33 13 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 1 23 1 23 1 22 1 179.1706 -0.2962 61.3273 -61.4161 179.9659 -1.8429 177.091 -1.4448 173.8728 -174.1854 1.1322 1.5945 178.1751 174.6643 -8.7552 142.986 -40.1012 -28.7133 148.1995 0.198 -178.0178 -179.588 2.1961 -1.0991 -177.3892 178.6829 2.3928 82.4016 -38.4037 -158.2937 -97.3455 141.8492 21.9592 0.7748 -175.1555 179.2368 3.3064 176.4189 -3.7035 -1.6083 178.2693 -177.474 2.4656 -2.6917 177.2479 -166.418 -47.3399 71.72 9.4187 128.4968 -112.4434 -98.3879 80.4907 23.157 -157.9644 140.4175 -40.7039 179.9424 -0.5734 0.0616 179.5459 0.4975 -179.7001 -179.444 0.3584 -29.9823 143.7392 153.1071 -33.1714 -179.413 0.7889 1.1499 -178.6482 175.5054 -3.817 1.6112 -177.7111 -174.3551 4.8861 -0.7191 178.5221 -1.2036 179.2567 178.1076 -1.432 -0.5413 179.24 -179.7876 -0.0063 -179.6644 -0.0951 -0.1225 179.4469 -179.4672 0.9631 0.7508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,10,18,24,16,7,8,9,19,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s3s6;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.871964 0.000000 6.634427 7.737328 0.000000 12.307229 7.282625 6.743993 0.000000 10.775281 5.606778 6.117012 2.271721 0.000000 6.884366 5.530855 2.263522 5.546450 4.522004 0.000000 8.964169 4.967255 4.113417 3.606719 2.852151 2.248589 0.000000 8.186862 3.670310 4.499692 4.681238 3.366213 2.260855 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7.709316 6.485019 4.139072 6.315910 3.840719 6.210121 5.126522 2.456343 7.907562 2.832806 1.410202 2.467445 0.000000 1.819703 8.298735 5.026182 9.651117 9.138026 5.174669 7.287372 6.726195 5.376485 6.476031 8.742348 7.512653 4.899518 7.056497 4.302050 7.153272 5.928451 2.807521 9.087122 2.423650 2.426550 1.410346 1.409713 0.000000 9.402648 1.463129 8.578519 6.639669 8.297611 6.542839 6.279987 4.881834 5.107780 7.124441 6.964243 3.721512 4.298092 8.623599 7.493766 2.456529 2.884559 7.462775 7.308732 8.323541 7.064984 8.757714 7.578814 8.396586 0.000000 11.066891 5.103005 6.180354 2.449443 3.306251 4.400403 2.156713 2.829819 4.147945 3.396877 1.102862 3.045095 5.251266 4.173193 5.746401 4.424929 5.353545 6.882599 2.151889 8.119359 7.036476 9.291655 8.359762 9.373162 6.538898 0.000000 10.942588 6.582359 5.410470 3.244001 2.695383 4.125394 2.162483 3.502479 4.467130 2.760685 1.102398 4.291021 5.803604 2.884824 5.257503 5.663433 6.297768 6.555830 2.132664 7.754243 6.852759 9.003623 8.235179 9.189806 7.980928 1.789446 0.000000 10.053137 2.569420 6.743723 2.896346 4.605197 4.502581 2.968932 2.195188 3.471603 4.257521 3.091719 1.093487 3.964429 5.577732 5.887751 2.171303 3.453453 6.560261 3.457379 7.799139 6.382878 8.718753 7.478637 8.554457 4.029437 2.600455 4.140512 0.000000 5.506757 4.662253 4.204341 6.960425 7.223271 2.949055 4.520727 3.472964 2.192883 4.280745 5.978304 3.962968 1.092174 5.518946 3.095226 3.448563 2.168359 2.684641 6.659453 3.393002 2.752948 4.002507 3.485612 4.018676 4.935421 6.242116 6.634484 5.056060 0.000000 9.787109 7.741921 3.974431 4.763119 3.221545 3.459699 2.751787 4.135014 4.451317 2.140991 2.822867 5.365830 5.844427 1.101749 4.107049 6.559081 6.761416 5.418569 3.394367 6.510521 5.847711 7.758312 7.203297 8.034066 9.010889 3.812040 2.228314 5.599655 6.388963 0.000000 8.254362 8.013481 2.760497 5.805502 4.231402 2.827949 3.367490 4.379693 4.132910 2.166222 4.079307 5.756153 5.379051 1.104926 2.936255 6.694128 6.540415 4.063817 4.525398 5.071626 4.535467 6.246180 5.809324 6.535278 9.112819 5.089207 3.810396 6.271653 5.655062 1.780005 0.000000 9.114493 7.990092 2.580517 6.116254 4.904121 2.986764 3.288824 4.375267 4.231256 2.168049 3.899867 5.722299 5.479731 1.103240 3.144870 6.694659 6.593703 4.589053 4.860385 5.407947 5.421397 6.757564 6.764725 7.318836 9.109582 4.688909 3.396848 6.195795 5.794029 1.802050 1.768549 0.000000 7.074677 2.778380 6.473388 6.840010 7.847459 4.735024 5.338468 3.911506 3.409598 5.716236 6.491908 3.460117 2.162043 7.169401 5.360910 2.194828 1.093437 5.102278 7.034374 5.822994 4.817441 6.218781 5.298353 5.961950 2.568551 6.397958 7.385686 4.356101 2.471447 7.815691 7.497250 7.558825 0.000000 4.969661 8.469530 2.611167 9.363485 8.690157 4.012451 6.265217 6.078451 4.742405 5.158567 7.687813 7.168362 4.719095 5.430215 2.677937 7.143047 6.048405 2.170328 8.518220 1.094582 3.437496 2.179005 3.926916 3.423604 8.853367 8.275087 7.819352 8.182732 3.956903 6.531090 5.157144 5.184454 6.375892 0.000000 4.957579 6.038230 3.941881 6.277927 5.803803 2.728514 4.273466 3.826952 2.826593 3.735673 5.605461 4.706961 3.021784 4.575659 2.786442 4.791231 4.070362 2.184655 5.739223 3.445956 1.094202 3.931523 2.168643 3.418663 6.635534 6.298758 6.175418 5.614966 2.947626 5.334667 4.210580 5.235832 4.653197 4.342126 0.000000 2.920705 9.484428 4.950075 10.963685 10.365098 5.886385 8.169204 7.727480 6.303311 7.178895 9.649595 8.622090 5.861519 7.565910 4.683785 8.288711 6.992792 3.453281 10.262670 2.183311 3.930787 1.093491 3.454048 2.179340 9.557157 10.245007 9.932464 9.694931 4.858520 8.639338 7.107679 7.508532 6.996565 2.526951 5.024925 0.000000 2.917030 7.419454 5.744688 8.467757 8.070316 5.086427 6.750708 6.115458 5.024820 6.216399 8.073345 6.724248 4.624691 6.949216 4.731585 6.394591 5.401074 3.451505 8.084886 3.926044 2.182430 3.453854 1.093418 2.178448 7.583722 8.717395 8.677450 7.658053 4.102909 7.743602 6.417891 7.518085 5.509752 5.020038 2.507893 4.350317 0.000000 8.664970 2.134479 8.580641 6.927908 8.432958 6.566766 6.544212 5.117089 5.152279 7.275373 7.343733 4.099505 4.214077 8.765625 7.420321 2.783634 2.869606 7.187565 7.558834 8.027118 6.618451 8.308652 6.963215 7.799218 1.107850 7.063451 8.381097 4.536576 4.719539 9.205733 9.128446 9.313152 2.365018 8.667499 6.205272 9.112997 6.851345 0.000000 9.315012 2.134121 8.420503 7.305215 8.863084 6.568015 6.516018 5.110778 5.165056 7.249676 7.301841 4.091289 4.222791 8.740531 7.401542 2.783853 2.874367 7.366185 7.845345 8.082891 7.138399 8.523849 7.644278 8.303290 1.107781 6.856196 8.249398 4.524060 4.725826 9.212625 9.262920 9.102939 2.365053 8.518999 6.859005 9.238694 7.772937 1.809646 0.000000 10.410878 2.046702 9.603803 6.981996 8.835620 7.521498 7.040704 5.705982 6.090823 7.995153 7.551694 4.426354 5.367329 9.483179 8.532106 3.332213 3.957825 8.541225 7.812424 9.421239 8.113524 9.848935 8.613191 9.456212 1.100020 7.021430 8.581793 4.493603 6.033066 9.788257 10.011442 9.989423 3.662317 9.946844 7.633493 10.645794 8.558872 1.803948 1.803820 0.000000 11.426277 5.762349 8.039367 0.996162 2.406519 6.010809 4.099958 4.431913 5.639319 5.186159 3.287224 4.287950 6.563864 5.843757 7.331487 5.421114 6.458895 8.058273 1.973898 9.467842 7.611846 10.356073 8.681989 9.983496 7.113972 3.429881 4.019569 3.661977 7.550168 5.315001 6.265361 6.785762 7.393427 9.956948 6.576712 11.428552 8.627509 7.300676 7.875920 7.400394 0.000000 0.2627799 0.1156826 0.0917829 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= 271 271 272 272 273 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 17391 NPrTT= 88982 LenC2= 14514 LenP2D= 45273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.95D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1547.33002739819 -1547.21441762574 0.115609772456 -1547.64092149237 -0.426503866628 -1547.50720578183 0.133715710537 -1547.78549351833 -0.278287736502 -1547.83763302394 -0.052139505606 -1547.83914381181 -0.001510787870 -1547.83982820363 -0.000684391821 -1547.83994601582 -0.000117812191 -1547.83995488162 -0.000008865797 -1547.83989562109 0.000059260521 -1547.83989459613 0.000001024964 -1547.83989613456 -0.000001538428 -1547.83989640394 -0.000000269386 -1547.83989646053 -0.000000056584 -1547.83989646243 -0.000000001900 -1547.83989646264 -0.000000000212 -1547.83989646272 -0.000000000082 -1547.83989646275 -0.000000000030 -1547.83989646 19 1.543267087016e+03 -8.084089846263e+03 2.767066928051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.90054463e-02 -5.50622501e-01 3.08209865e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 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 1 1 1 -0.040447381 -0.019169147 -0.004832953 0.031830711 -0.016191334 0.003253889 -0.004402852 0.061724292 0.002669885 0.018948527 0.021073357 0.015558207 -0.007415816 -0.016882857 -0.036992298 -0.040215937 -0.008705608 -0.002694338 0.010410086 0.004612153 0.005967839 0.004493695 -0.033746873 -0.001972741 -0.026104750 -0.025504366 -0.005525384 0.026526207 0.026422446 0.003233319 0.006933962 0.010306140 0.005629419 0.013671603 0.006317031 0.002937264 0.002592255 0.007816836 0.000929554 0.004547452 0.008273907 -0.000050097 0.012855109 -0.017887427 -0.001223094 -0.000060387 0.009163001 0.000664260 -0.029269287 0.013901027 -0.002784026 0.015812153 -0.015334877 0.001196903 -0.010307041 -0.006618228 0.020824502 -0.001960936 -0.000060339 0.009805242 -0.000082791 0.001178503 -0.010112406 -0.005613073 -0.001049775 0.013125228 -0.002903108 0.000247335 -0.013956877 0.025744166 0.011640647 0.003150104 0.000988963 -0.019942277 -0.001017861 0.002755047 -0.006074211 0.002833100 0.003437156 0.003442529 0.002633994 0.004760767 -0.002831682 -0.000586771 -0.007387752 0.003912474 -0.000656967 0.008506159 -0.004546599 0.001031906 -0.005421514 0.005382342 -0.000529063 -0.005793258 0.005958069 0.000518874 0.000149508 -0.005578531 -0.000330880 0.002390526 0.000413855 0.004725959 0.003290604 0.000805274 -0.004093616 -0.004299742 -0.001750719 0.003116450 -0.003542514 -0.001427121 -0.004105776 -0.007724297 0.002012182 -0.004811989 -0.008707926 0.001633047 0.002958928 0.006087104 -0.002465132 0.000598186 0.004928602 -0.000469343 -0.011085875 0.061724292 0.013290404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1547.87776511494 -1547.87783892476 -0.000073809820 -1547.87783889007 0.000000034686 -1547.87783922274 -0.000000332664 -1547.87783948898 -0.000000266245 -1547.87783950390 -0.000000014916 -1547.87783950449 -0.000000000589 -1547.87783950460 -0.000000000115 -1547.87783950462 -0.000000000016 -1547.87783950 9 1.541426353327e+03 -8.015373059685e+03 2.733769519521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717705 -18.817320 -18.792174 -18.772639 -18.764596 -14.066656 -10.044919 -10.028631 -9.988327 -9.965907 -9.954869 -9.952596 -9.947864 -9.944186 -9.939694 -9.938779 -9.938395 -9.936821 -9.928990 -9.920141 -9.918807 -9.918384 -9.911598 -9.904258 -9.897630 -9.196711 -7.022463 -7.008870 -7.008276 -1.021886 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1.176188 1.191615 1.207459 1.218799 1.257032 1.291747 1.325664 1.333897 1.356384 1.384535 1.439205 1.472196 1.519148 1.594885 1.661908 1.687879 1.797414 5.860754 5.892474 5.895963 8.791707 22.254134 22.320344 22.426418 22.462630 22.495781 22.512768 22.541983 22.549590 22.575570 22.585919 22.621264 22.633778 22.639152 22.674015 22.683517 22.723905 22.751365 22.770658 22.819898 31.534635 41.439211 41.514405 41.538340 41.561936 217.693410 137.016879 29.116295 29.116510 29.117153 29.116798 22.044378 15.957663 15.956395 15.956610 15.956807 15.955792 15.958316 15.953307 15.953475 15.954138 15.954628 15.954588 15.954521 15.955016 15.953504 15.951855 15.954323 15.954783 15.953198 15.955336 21.398095 20.479064 20.497417 20.497750 2.514790 2.443492 2.536303 2.858865 2.002216 1.864015 2.049351 1.821051 1.623034 1.664270 1.795462 1.654227 1.675904 1.751782 1.644770 1.597582 1.870634 1.516376 1.750856 1.741889 1.608354 1.526007 1.335443 1.393528 1.702815 1.665411 1.531153 1.446670 1.324195 1.493137 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57.402109 57.401545 57.382788 57.393938 57.387987 80.072269 105.854779 105.843890 105.844266 105.841190 561.919018 1.541426353327D+03 PT16786.200S 2017-04-12T08:59:29.000+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 41 Cl 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 H H H 0.007387 -0.239701 -0.189193 -0.396703 -0.206473 -0.213814 0.200212 0.194287 0.191747 0.229433 -0.682573 -0.566599 -0.274376 -0.769265 0.008133 0.369513 -0.457054 0.313757 0.183649 -0.354718 -0.353919 -0.197585 -0.197994 -0.176788 -0.564092 0.267051 0.255425 0.253007 0.253525 0.226717 0.263152 0.254249 0.252472 0.259098 0.262401 0.260257 0.261140 0.223158 0.221000 0.250231 0.379849 0.00000 -14.06666 -10.04492 -10.02863 -9.98833 -9.96591 -9.95487 -9.95260 -9.94786 -9.94419 -9.93969 -9.93878 -9.93840 -9.93682 -9.92899 -9.92014 -9.91881 -9.91838 -9.91160 -9.90426 -9.89763 -9.19671 -7.02246 -7.00887 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22401 0.97466 1.01030 1.08966 0.92752 1.78774 1.80089 1.79882 0.22840 0.22787 0.22759 0.73319 0.89501 0.87369 0.66910 0.94474 0.88156 1.13233 0.85936 0.94488 0.90310 1.16459 0.95443 1.31014 0.37274 0.14817 0.47841 1.13254 0.85914 0.97529 0.87491 1.32334 1.03612 1.00894 0.43129 0.26927 0.30013 1.13239 0.85936 0.95678 0.88453 1.21671 1.14792 1.07517 0.46811 0.38087 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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 Cl 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 H H H -0.038601 -0.268157 -0.210968 -0.409760 -0.225596 -0.296721 0.153680 0.177319 0.205963 0.234923 -0.629814 -0.555212 -0.269923 -0.772073 0.045710 0.330127 -0.385407 0.270582 0.203766 -0.342108 -0.317642 -0.210475 -0.215067 -0.109412 -0.537882 0.253642 0.242290 0.280783 0.256576 0.237840 0.247056 0.267143 0.241719 0.274266 0.284314 0.261933 0.263043 0.219078 0.219789 0.245000 0.378272 0.00000 -9.39894246e-02 -1.31232062e+00 -1.42387150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2389 -3.3356 -0.3619 3.3637 -150.3494 -146.3489 -151.2377 2.4065 -3.6976 3.0393 -1.0374 2.9631 -1.9257 2.4065 -3.6976 3.0393 195.7157 -139.4816 -1.3803 34.1588 8.5947 43.0161 54.9417 -19.2639 16.7251 24.6028 -9710.3815 -3499.0615 -1083.8935 206.4301 -605.9014 264.2799 -97.0526 -295.3690 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AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,10,18,24,16,7,8,9,19,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s3s6;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000003715 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.66059999999976 0 1 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,10,18,24,16,7,8,9,19,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s3s6;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1140.inp" -scrdir="/scratch/" chk=000003715-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 000003715 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000046 0.093088 0.022330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.319808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2192.2993433132 290 676 290 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,10,18,24,16,7,8,9,19,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s3s6;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.513688 0.000000 6.805439 7.787899 0.000000 11.172987 5.224206 7.406064 0.000000 10.707693 6.925890 6.478832 2.324580 0.000000 6.962186 5.617603 2.342807 5.364093 4.920675 0.000000 9.012289 4.994534 4.233107 3.301866 3.234912 2.295831 0.000000 8.367587 3.676577 4.575736 3.668360 4.230249 2.308008 1.456811 0.000000 7.050562 4.215735 3.626424 4.968953 5.150323 1.435543 2.331558 1.433115 0.000000 8.257598 5.978545 2.932023 4.499816 3.799913 1.435672 1.390570 2.308849 2.327276 0.000000 10.450856 5.552152 5.475338 2.417729 2.480878 3.767640 1.512414 2.634952 3.793470 2.593669 0.000000 9.021911 2.380047 5.909753 3.550703 4.832290 3.647443 2.619196 1.410358 2.467853 3.695961 3.275453 0.000000 6.414993 3.777284 4.376262 5.943001 6.393961 2.594012 3.668899 2.470568 1.406406 3.711066 5.059346 2.871159 0.000000 8.832992 7.457051 2.880115 5.247904 3.924636 2.573347 2.608981 3.780981 3.762367 1.500980 3.234482 5.136462 5.099936 0.000000 6.121320 6.745329 1.264987 6.732624 6.037311 1.425679 3.659782 3.696725 2.565990 2.524048 5.070016 4.974993 3.241240 3.039423 0.000000 8.507555 1.407028 6.389113 4.797612 6.120476 4.220691 3.841396 2.426346 2.810542 4.678110 4.672187 1.412982 2.465599 6.174212 5.339667 0.000000 7.245871 2.499167 5.744928 5.859863 6.799585 3.817412 4.248390 2.818172 2.423614 4.686328 5.405921 2.468687 1.413709 6.161423 4.633088 1.424304 0.000000 4.627215 6.951297 2.408177 7.561111 6.958389 2.505506 4.762396 4.465884 3.122182 3.797494 6.227852 5.552631 3.235487 4.388272 1.498232 5.596408 4.610192 0.000000 10.696054 5.892082 6.364430 1.403607 1.249243 4.558764 2.507679 3.379806 4.529669 3.471493 1.525373 3.802216 5.728924 3.969846 5.842663 5.153912 5.977072 6.813183 0.000000 4.099144 7.976738 2.886996 8.946921 8.320089 3.741390 6.036153 5.724276 4.334803 5.006543 7.501986 6.760575 4.206671 5.431440 2.501981 6.663298 5.525329 1.419116 8.178737 0.000000 4.100160 6.610667 3.628589 7.256388 6.740315 3.005198 4.946239 4.482798 3.247610 4.219216 6.363817 5.397909 3.203168 4.951999 2.554406 5.341076 4.384772 1.419953 6.660610 2.452250 0.000000 2.791051 8.599635 4.263171 9.912137 9.328657 4.935990 7.197255 6.747797 5.335135 6.243089 8.676770 7.655810 4.951732 6.704621 3.807172 7.374821 6.125012 2.457740 9.230040 1.409090 2.837365 0.000000 2.788969 7.354880 4.796197 8.410080 7.939897 4.402244 6.307675 5.731750 4.497654 5.627067 7.709316 6.485018 4.139071 6.315910 3.840719 6.210121 5.126522 2.456344 7.907561 2.832806 1.410202 2.467444 0.000000 1.819703 8.298735 5.026182 9.651117 9.138026 5.174670 7.287372 6.726195 5.376485 6.476032 8.742348 7.512653 4.899517 7.056497 4.302050 7.153272 5.928451 2.807522 9.087122 2.423650 2.426549 1.410345 1.409713 0.000000 9.402648 1.463128 8.578518 6.639669 8.297611 6.542839 6.279988 4.881834 5.107780 7.124441 6.964243 3.721512 4.298092 8.623599 7.493765 2.456529 2.884559 7.462775 7.308732 8.323541 7.064985 8.757714 7.578814 8.396586 0.000000 11.066891 5.103005 6.180353 2.449443 3.306251 4.400402 2.156713 2.829819 4.147944 3.396877 1.102862 3.045095 5.251266 4.173192 5.746400 4.424929 5.353544 6.882598 2.151889 8.119359 7.036476 9.291655 8.359761 9.373162 6.538897 0.000000 10.942588 6.582360 5.410469 3.244001 2.695383 4.125394 2.162482 3.502479 4.467130 2.760684 1.102399 4.291021 5.803605 2.884823 5.257503 5.663434 6.297768 6.555830 2.132663 7.754243 6.852759 9.003623 8.235178 9.189806 7.980927 1.789447 0.000000 10.053138 2.569420 6.743722 2.896346 4.605197 4.502580 2.968932 2.195188 3.471602 4.257520 3.091718 1.093487 3.964429 5.577731 5.887750 2.171304 3.453453 6.560261 3.457379 7.799139 6.382878 8.718753 7.478637 8.554457 4.029437 2.600454 4.140512 0.000000 5.506758 4.662253 4.204340 6.960425 7.223271 2.949055 4.520728 3.472963 2.192884 4.280746 5.978304 3.962968 1.092174 5.518946 3.095226 3.448563 2.168359 2.684641 6.659453 3.393003 2.752948 4.002507 3.485612 4.018676 4.935421 6.242115 6.634484 5.056059 0.000000 9.787109 7.741920 3.974430 4.763119 3.221545 3.459699 2.751786 4.135014 4.451316 2.140990 2.822868 5.365830 5.844427 1.101748 4.107048 6.559081 6.761415 5.418568 3.394367 6.510521 5.847711 7.758312 7.203296 8.034066 9.010888 3.812039 2.228314 5.599655 6.388963 0.000000 8.254362 8.013481 2.760497 5.805502 4.231402 2.827949 3.367490 4.379693 4.132910 2.166222 4.079307 5.756153 5.379051 1.104927 2.936256 6.694129 6.540415 4.063817 4.525398 5.071627 4.535467 6.246180 5.809324 6.535279 9.112819 5.089207 3.810395 6.271653 5.655063 1.780004 0.000000 9.114493 7.990092 2.580517 6.116255 4.904121 2.986764 3.288824 4.375267 4.231256 2.168049 3.899868 5.722299 5.479731 1.103240 3.144870 6.694659 6.593702 4.589052 4.860384 5.407947 5.421396 6.757564 6.764724 7.318836 9.109581 4.688909 3.396848 6.195794 5.794028 1.802049 1.768549 0.000000 7.074677 2.778380 6.473387 6.840010 7.847459 4.735024 5.338469 3.911505 3.409598 5.716236 6.491907 3.460116 2.162043 7.169401 5.360910 2.194827 1.093437 5.102279 7.034374 5.822994 4.817441 6.218780 5.298353 5.961950 2.568551 6.397958 7.385686 4.356101 2.471447 7.815690 7.497250 7.558825 0.000000 4.969661 8.469530 2.611167 9.363486 8.690157 4.012452 6.265217 6.078450 4.742406 5.158567 7.687813 7.168361 4.719095 5.430214 2.677937 7.143047 6.048405 2.170328 8.518220 1.094581 3.437496 2.179006 3.926916 3.423604 8.853367 8.275086 7.819352 8.182732 3.956903 6.531089 5.157144 5.184453 6.375893 0.000000 4.957579 6.038230 3.941881 6.277927 5.803803 2.728514 4.273467 3.826952 2.826594 3.735673 5.605461 4.706961 3.021784 4.575659 2.786443 4.791231 4.070362 2.184656 5.739223 3.445957 1.094202 3.931523 2.168642 3.418663 6.635534 6.298757 6.175418 5.614966 2.947627 5.334667 4.210580 5.235832 4.653197 4.342126 0.000000 2.920706 9.484429 4.950075 10.963686 10.365098 5.886386 8.169205 7.727480 6.303312 7.178895 9.649595 8.622090 5.861519 7.565910 4.683786 8.288712 6.992792 3.453281 10.262670 2.183311 3.930787 1.093492 3.454048 2.179341 9.557158 10.245008 9.932465 9.694931 4.858520 8.639338 7.107680 7.508532 6.996565 2.526951 5.024925 0.000000 2.917030 7.419453 5.744688 8.467758 8.070316 5.086427 6.750708 6.115457 5.024820 6.216399 8.073345 6.724248 4.624690 6.949216 4.731585 6.394591 5.401074 3.451506 8.084886 3.926044 2.182430 3.453854 1.093418 2.178448 7.583722 8.717395 8.677449 7.658053 4.102909 7.743602 6.417892 7.518085 5.509751 5.020038 2.507893 4.350317 0.000000 8.664970 2.134479 8.580640 6.927908 8.432958 6.566766 6.544212 5.117089 5.152279 7.275372 7.343732 4.099504 4.214077 8.765624 7.420320 2.783633 2.869606 7.187566 7.558833 8.027118 6.618451 8.308651 6.963215 7.799217 1.107850 7.063450 8.381097 4.536576 4.719539 9.205732 9.128446 9.313152 2.365018 8.667499 6.205272 9.112998 6.851345 0.000000 9.315011 2.134122 8.420503 7.305215 8.863085 6.568014 6.516019 5.110778 5.165056 7.249676 7.301841 4.091289 4.222791 8.740531 7.401542 2.783853 2.874367 7.366186 7.845345 8.082891 7.138399 8.523848 7.644278 8.303290 1.107781 6.856196 8.249398 4.524060 4.725826 9.212625 9.262920 9.102939 2.365053 8.519000 6.859005 9.238694 7.772937 1.809646 0.000000 10.410878 2.046702 9.603802 6.981996 8.835621 7.521498 7.040705 5.705982 6.090823 7.995153 7.551694 4.426355 5.367329 9.483179 8.532106 3.332213 3.957825 8.541226 7.812425 9.421239 8.113525 9.848935 8.613191 9.456213 1.100021 7.021430 8.581793 4.493604 6.033066 9.788257 10.011443 9.989423 3.662318 9.946845 7.633494 10.645795 8.558872 1.803948 1.803820 0.000000 11.426278 5.762348 8.039366 0.996162 2.406518 6.010808 4.099958 4.431913 5.639318 5.186158 3.287224 4.287951 6.563864 5.843757 7.331487 5.421114 6.458895 8.058273 1.973898 9.467842 7.611846 10.356073 8.681989 9.983496 7.113972 3.429881 4.019568 3.661977 7.550168 5.315001 6.265361 6.785762 7.393427 9.956948 6.576711 11.428552 8.627509 7.300675 7.875920 7.400394 0.000000 C19H16ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,10,18,24,16,7,8,9,19,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s3s6;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2627799 0.1156826 0.0917829 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= 17391 NPrTT= 88982 LenC2= 14514 LenP2D= 45273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.95D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 274 274 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1547.40481124640 -1547.25194130082 0.152869945576 -1547.64646100458 -0.394519703757 -1547.72424548878 -0.077784484207 -1547.86691330416 -0.142667815378 -1547.87542383113 -0.008510526965 -1547.87737382433 -0.001949993200 -1547.87778769819 -0.000413873865 -1547.87783133891 -0.000043640721 -1547.87783592655 -0.000004587632 -1547.87778972476 0.000046201782 -1547.87778921698 0.000000507788 -1547.87779016779 -0.000000950816 -1547.87779048719 -0.000000319404 -1547.87779053363 -0.000000046439 -1547.87779053702 -0.000000003386 -1547.87779053730 -0.000000000285 -1547.87779053740 -0.000000000094 -1547.87779053739 0.000000000010 -1547.87779054 19 1.541426567729e+03 -8.015373287011e+03 2.733769585431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563332. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 7.76D+02 1.32D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.46D+02 2.88D+00. 123 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.10D+00 1.03D-01. 123 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 8.60D-04 3.59D-03. 104 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.67D-07 3.07D-05. 20 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.84D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 3.78D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 619 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.927 4.416 270.499 5.205 23.009 161.768 588.286 29.717 547.941 25.803 83.317 314.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5219.300S 2017-04-12T09:21:35.000+02:00 -100.71771 -18.81732 -18.79218 -18.77265 -18.76459 -14.06666 -10.04492 -10.02863 -9.98832 -9.96591 -9.95487 -9.95260 -9.94787 -9.94418 -9.93969 -9.93877 -9.93839 -9.93682 -9.92899 -9.92013 -9.91880 -9.91839 -9.91159 -9.90426 -9.89763 -9.19671 -7.02246 -7.00887 -7.00827 -1.02189 -0.97713 -0.96750 -0.94240 -0.90404 -0.82850 -0.78456 -0.77890 -0.75588 -0.71051 -0.70740 -0.69838 -0.69126 -0.68325 -0.64139 -0.62752 -0.59958 -0.58254 -0.57029 -0.55903 -0.54841 -0.52700 -0.50678 -0.49688 -0.47178 -0.45311 -0.44988 -0.44335 -0.43841 -0.43477 -0.42222 -0.41538 -0.41397 -0.41312 -0.40750 -0.39851 -0.39601 -0.38895 -0.38244 -0.37395 -0.36980 -0.36788 -0.36130 -0.35831 -0.35300 -0.34699 -0.34486 -0.34199 -0.33461 -0.33334 -0.31696 -0.31491 -0.30054 -0.28233 -0.28195 -0.28149 -0.26538 -0.25769 -0.25610 -0.24211 -0.23715 -0.22661 -0.19500 -0.18601 -0.10537 -0.06862 -0.06216 -0.05021 -0.03704 -0.02725 -0.00614 0.02172 0.03199 0.04264 0.07386 0.08029 0.08685 0.09005 0.09172 0.10487 0.10943 0.12102 0.12196 0.12589 0.13085 0.13280 0.13522 0.14007 0.14553 0.15038 0.15123 0.15918 0.16258 0.16612 0.16921 0.18303 0.18532 0.18760 0.19114 0.19213 0.20266 0.21485 0.21684 0.22796 0.23105 0.23169 0.24917 0.25895 0.26213 0.26606 0.27183 0.27301 0.27521 0.28486 0.28618 0.29079 0.29634 0.30259 0.30735 0.31275 0.31688 0.31967 0.32561 0.33694 0.33786 0.34413 0.34629 0.35305 0.35767 0.35933 0.37306 0.37685 0.37856 0.38828 0.39391 0.39458 0.39560 0.40084 0.40507 0.41146 0.41576 0.42294 0.43546 0.43832 0.44614 0.44897 0.45612 0.46041 0.47106 0.48176 0.48764 0.49536 0.49735 0.50085 0.51786 0.52359 0.54696 0.54962 0.55617 0.56636 0.58233 0.58771 0.59604 0.59880 0.60502 0.61926 0.62327 0.63391 0.65558 0.67665 0.67854 0.68657 0.69432 0.71074 0.71662 0.72911 0.73506 0.74801 0.76305 0.77467 0.77803 0.78504 0.79802 0.80365 0.81676 0.82871 0.82939 0.85274 0.86568 0.88064 0.88758 0.91195 0.91518 0.92616 0.93547 0.94631 0.95687 0.96135 0.97559 0.98176 1.00042 1.00635 1.02767 1.04666 1.05014 1.06271 1.08140 1.08870 1.09221 1.10392 1.11125 1.12518 1.14916 1.15849 1.16388 1.17619 1.19161 1.20746 1.21885 1.25702 1.29174 1.32563 1.33390 1.35638 1.38450 1.43921 1.47219 1.51916 1.59489 1.66193 1.68789 1.79741 5.86070 5.89247 5.89596 8.79169 22.25414 22.32035 22.42642 22.46263 22.49578 22.51276 22.54199 22.54959 22.57557 22.58592 22.62127 22.63378 22.63915 22.67402 22.68352 22.72390 22.75137 22.77066 22.81990 31.53463 41.43921 41.51440 41.53835 41.56194 217.69341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl 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 H H H -0.038621 -0.268172 -0.211009 -0.409751 -0.225608 -0.296830 0.153641 0.177706 0.206194 0.234845 -0.629781 -0.555451 -0.270041 -0.772011 0.045729 0.330124 -0.385308 0.270704 0.203722 -0.342058 -0.317650 -0.210412 -0.215100 -0.109403 -0.537834 0.253611 0.242233 0.280789 0.256556 0.237826 0.247056 0.267151 0.241661 0.274219 0.284241 0.261893 0.263047 0.219048 0.219781 0.244991 0.378271 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C -0.038621 -0.268172 -0.211009 -0.031480 -0.225608 -0.296830 0.153641 0.177706 0.206194 0.234845 -0.133937 -0.274662 -0.013485 -0.019978 0.045729 0.330124 -0.143647 0.270704 0.203722 -0.067838 -0.033409 0.051481 0.047947 -0.109403 0.145985 0.00000 2.35049682e-02 1.32298455e+00 3.12236166e-02 3.29927137e+02 4.41552779e+00 2.70499490e+02 5.20457082e+00 2.30091697e+01 1.61768056e+02 -5.4111 -2.1998 -0.0017 -0.0016 -0.0011 4.6564 14.9885 22.7985 30.0650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9469 22.7633 30.0615 36.0844 50.9537 69.3104 73.9710 85.3261 109.9252 125.9671 132.5953 140.9643 170.6007 181.9372 202.1108 219.0468 242.7788 262.5599 266.2026 292.6000 311.6884 327.3877 360.9492 387.6047 399.5845 409.6490 411.4032 429.0976 443.2022 469.5079 487.1152 515.5411 535.1680 562.8830 582.2351 609.1791 614.2160 622.5546 639.2641 658.9175 682.2071 692.4521 716.9262 735.5306 744.9037 756.6734 790.1059 818.7719 832.8439 843.0876 848.0445 876.7412 887.9628 908.9865 921.7113 950.8939 965.9845 976.1341 996.5490 1001.5485 1007.0193 1045.0149 1051.5654 1070.8775 1087.4828 1111.2925 1112.3903 1134.1768 1148.8163 1162.6096 1184.5829 1190.3892 1202.1523 1230.3313 1258.3803 1275.4657 1287.3441 1294.6059 1315.3319 1318.7463 1365.4688 1369.7970 1395.6165 1404.9535 1415.9761 1434.8148 1449.1722 1449.8695 1463.9449 1467.6260 1468.3380 1473.1525 1474.7909 1481.8837 1558.3905 1582.5970 1585.3113 1594.8855 1613.1440 1632.8387 1665.8331 2956.9966 2996.9942 3029.7637 3043.3525 3075.0922 3095.5697 3107.3759 3122.9939 3155.5367 3156.3534 3159.7602 3168.5547 3174.9568 3178.2634 3181.2920 3506.4904 7.3777 10.3344 8.3220 8.3942 3.9481 4.6073 4.3340 6.8562 3.9441 4.5343 1.3373 3.0544 4.5449 5.1362 6.3363 2.4893 2.4463 2.0620 5.8266 4.1218 4.5697 7.3735 4.9773 5.9661 5.6602 2.6404 2.6287 4.0803 4.1103 4.3211 4.5210 3.8008 4.6473 3.5968 4.7546 3.2135 4.1096 6.0937 2.3243 2.9192 5.0102 4.8916 6.1484 5.1949 3.7206 4.9010 1.4689 4.5248 1.3136 2.3012 2.6766 1.7092 3.0043 3.9359 1.3444 2.6662 1.4606 1.3801 3.6108 3.7871 2.6168 1.5441 2.3381 2.9487 2.1325 1.3576 1.2590 1.7568 2.0652 1.5718 1.1303 1.3639 3.3546 2.3567 4.5870 1.5756 1.4639 1.2596 2.5510 3.7220 4.3072 5.4558 3.8379 3.0758 1.6386 1.2659 1.0725 1.1326 2.8480 1.2803 1.2994 1.9886 1.2011 1.6658 9.1229 7.7018 7.4136 6.2420 7.8085 7.7066 8.5647 1.0331 1.0376 1.0591 1.1038 1.0964 1.1032 1.0995 1.0991 1.0888 1.0891 1.0874 1.0926 1.0967 1.0978 1.0957 1.0639 0.0010 0.0032 0.0044 0.0064 0.0060 0.0130 0.0140 0.0294 0.0281 0.0424 0.0139 0.0358 0.0779 0.1002 0.1525 0.0704 0.0850 0.0838 0.2433 0.2079 0.2616 0.4656 0.3821 0.5281 0.5325 0.2611 0.2621 0.4426 0.4757 0.5612 0.6320 0.5952 0.7842 0.6714 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