Gaussian 09 GINC-KIMIK2110 CBGUSER 000151619 EM64L-G09RevD.01 2-Sep-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 347.68989999999974 0 1 AuxInfo=1/0/N:18,20,21,16,17,24,25,22,23,15,14,26,19,10,11,8,6,7,9,12,13,1,5,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:41ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s2s6s10;s3s7s11;s9;s8s14;s10;s11;s14;s4;s16;s17s20;s19;s19;s22;s23;s1s24s25;s15;s4;s16;s17;s18;s18;s18;s5;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10485.inp" -scrdir="/scratch/" chk=000151619.chk nprocshared=8 mem=21GB #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 000151619 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 14 14 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 12 13 8 19 28 9 34 35 7 8 12 9 13 15 14 11 12 16 13 17 15 18 27 20 29 21 30 31 32 33 22 23 21 36 37 24 38 25 39 26 40 26 41 1.7209 1.2246 1.2246 1.4139 1.4061 1.0155 1.4159 1.0101 1.0101 1.3965 1.4001 1.4772 1.4 1.4772 1.3951 1.3952 1.3964 1.4772 1.4001 1.4771 1.4 1.3934 1.4953 1.0872 1.3952 1.0867 1.3952 1.0867 1.0952 1.0951 1.0957 1.397 1.397 1.3936 1.0862 1.0861 1.3947 1.0872 1.3948 1.0866 1.3948 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 19 9 9 34 7 7 8 6 6 9 4 4 6 5 5 7 11 11 12 10 10 13 2 2 6 3 3 7 9 9 15 8 8 14 10 10 20 11 11 21 14 14 14 31 31 32 4 4 22 16 16 21 17 17 20 19 19 24 19 19 25 22 22 26 23 23 26 1 1 24 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 19 28 28 34 35 35 8 12 12 9 13 13 6 15 15 7 14 14 12 16 16 13 17 17 6 10 10 7 11 11 15 18 18 14 27 27 20 29 29 21 30 30 31 32 33 32 33 33 22 23 23 21 36 36 20 37 37 24 38 38 25 39 39 26 40 40 26 41 41 24 25 25 132.5143 113.6985 113.7183 121.321 120.3579 118.321 119.9159 120.4773 119.6069 119.9124 120.4801 119.6074 123.1292 116.8913 119.9796 122.3831 117.6314 119.9855 120.4836 119.9218 119.5946 120.4754 119.918 119.6066 122.3436 118.6185 119.0379 122.4956 118.4586 119.0457 120.0991 121.4281 118.4728 120.1075 120.9853 118.8775 119.9759 121.4794 118.5447 119.9783 121.491 118.5307 110.6482 110.6548 111.8402 109.6855 106.959 106.9127 120.154 120.1572 119.6888 120.1007 119.9464 119.9529 120.1053 119.9467 119.948 120.1534 120.5768 119.2698 120.1548 121.5648 118.2608 120.0088 119.1966 120.7946 120.0033 119.2073 120.7885 120.0065 120.0026 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 28 28 8 8 28 28 34 34 35 35 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 5 5 7 7 12 12 16 16 11 11 16 16 11 11 12 12 10 10 17 17 10 10 13 13 9 9 18 18 9 9 9 15 15 15 10 10 29 29 11 11 30 30 4 4 23 23 4 4 22 22 16 16 36 36 19 19 38 38 19 19 39 39 22 22 40 40 23 23 41 41 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 8 19 19 19 19 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 15 6 15 22 23 22 23 7 14 7 14 9 13 9 13 4 15 4 15 2 10 2 10 5 14 5 14 3 11 3 11 14 27 14 27 15 18 15 18 13 17 13 17 2 6 2 6 20 29 20 29 3 7 3 7 21 30 21 30 8 27 8 27 31 32 33 31 32 33 21 36 21 36 20 37 20 37 24 38 24 38 25 39 25 39 17 37 17 37 26 40 26 40 26 41 26 41 1 25 1 25 1 24 1 24 -149.9456 30.0481 33.3295 -146.6769 -150.0493 29.9451 26.6752 -153.3304 -179.9993 -0.0444 0.1276 -179.9175 -0.0242 179.989 179.9493 -0.0375 -179.9833 0.0233 0.043 -179.9504 -179.923 0.0334 0.0505 -179.993 179.9553 0.0015 -0.0578 179.9884 -179.899 0.023 0.1142 -179.9638 -179.9934 2.0126 0.0005 -177.9936 -179.9337 0.0049 0.0223 179.9609 0.0006 179.9976 179.9872 -0.0158 179.9435 -0.0146 -0.0431 179.9988 -0.0093 -179.997 179.9774 -0.0103 179.921 -0.0042 -0.076 179.9988 0.0247 -179.9925 -179.9783 0.0045 -0.0233 178.0128 -179.9636 -1.9275 -61.1014 60.6858 179.7653 118.8381 -119.3747 -0.2952 0.0256 -179.9912 -179.9863 -0.0032 -0.0084 179.9908 -179.9918 0.0075 179.9926 0.0493 -0.0018 -179.9451 -179.9955 1.6445 -0.0011 -178.3611 -0.0167 179.984 -179.9999 0.0008 0.0029 -179.99 179.9469 -0.0461 0.0029 -179.6494 178.4165 -1.2358 179.983 -0.0011 -0.0242 179.9917 -179.9859 -0.0018 -0.3392 179.6449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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= 18145 NPrTT= 93255 LenC2= 14895 LenP2D= 46792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.11D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00831 0.01103 0.01233 0.01480 0.01569 0.01590 0.01644 0.01683 0.01721 0.01761 0.01850 0.01869 0.01886 0.01937 0.01990 0.02050 0.02109 0.02119 0.02121 0.02127 0.02137 0.02144 0.02152 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02165 0.02602 0.03644 0.06159 0.07011 0.07131 0.07212 0.13926 0.15312 0.15635 0.15972 0.15989 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16026 0.16073 0.16163 0.21097 0.21808 0.22000 0.22071 0.22636 0.23236 0.23501 0.23952 0.24437 0.24500 0.24780 0.24933 0.24991 0.24998 0.25002 0.25044 0.25215 0.27992 0.29842 0.31699 0.32922 0.33448 0.33925 0.34154 0.34217 0.34227 0.34689 0.35075 0.35136 0.35155 0.35179 0.35190 0.35199 0.35254 0.35264 0.35793 0.37507 0.38105 0.40434 0.41666 0.41908 0.42167 0.42428 0.42955 0.43692 0.44476 0.44698 0.45382 0.45521 0.45646 0.45965 0.45966 0.46057 0.46169 0.46309 0.46326 0.46518 0.46569 0.47210 0.50188 0.66970 0.80301 0.90231 0.93646 RFO step: Lambda=-1.78177789D-06. 1 2 3 0.00190023 0.00000240 0.00000000 0.00000102 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.44594 2.46603 2.45696 2.62354 2.67164 1.99922 2.59621 1.92150 1.96610 2.73590 2.72195 2.76990 2.71703 2.77557 2.71470 2.74233 2.69273 2.79768 2.68233 2.80453 2.68159 2.62688 2.86217 2.06637 2.65839 2.06741 2.65886 2.06757 2.09406 2.09496 2.08196 2.69159 2.69124 2.68532 2.07010 2.07013 2.66206 2.06977 2.66581 2.06681 2.66315 2.06689 2.66110 2.06736 2.25652 1.93913 2.08370 2.11283 2.01584 2.15451 2.08602 2.10353 2.09360 2.09477 2.10503 2.08337 2.08314 2.12612 2.07251 2.10886 2.08675 2.08737 2.10620 2.08961 2.08737 2.10857 2.08818 2.08643 2.13073 2.07850 2.07392 2.13590 2.07888 2.06840 2.08481 2.08874 2.10956 2.13889 2.07272 2.07050 2.09839 2.06017 2.12462 2.09915 2.05898 2.12505 1.94818 1.94885 1.93938 1.87391 1.87603 1.87370 2.05256 2.15684 2.07139 2.09546 2.09484 2.09288 2.09557 2.09474 2.09288 2.11124 2.08182 2.09010 2.10475 2.10019 2.07697 2.07757 2.10282 2.10276 2.08291 2.09912 2.10091 2.08268 2.08233 2.11814 -2.93715 0.26228 0.10834 -2.97541 -2.63489 0.58202 0.60962 -2.45666 -3.13723 -0.01740 0.00165 3.12149 0.02178 -3.11573 -3.11054 0.03514 3.13807 -0.05958 -0.01275 3.07279 3.08809 -0.04304 -0.04419 3.10786 -3.13220 0.03115 0.00536 -3.11447 3.12909 -0.00841 -0.00844 3.13724 3.13019 0.03909 0.04610 -3.04500 3.11734 -0.03706 -0.04573 3.08305 0.00136 3.13805 -3.13587 0.00081 -3.10658 0.02486 0.03066 -3.12108 -0.00280 3.13915 -3.14008 0.00187 3.13571 -0.00983 -0.00098 3.13666 0.00151 -3.13987 3.13826 -0.00312 0.00689 3.09805 -3.12173 -0.03057 -1.02697 1.07079 -3.12093 2.10163 -2.08380 0.00766 0.00247 -3.13965 -3.13950 0.00157 -0.00186 3.14025 3.13951 -0.00156 -3.08722 0.06271 -0.01714 3.13279 3.09220 0.00557 0.02668 -3.05995 -0.00013 3.14094 -3.14120 -0.00012 -0.00572 -3.13839 3.12750 -0.00517 -0.01322 -3.13159 3.07413 -0.04424 -3.13175 0.01984 0.00092 -3.13067 3.14115 -0.01045 -0.02370 3.10790 0.00011 -0.00030 0.00002 0.00001 -0.00007 -0.00011 0.00005 0.00001 0.00006 0.00003 0.00025 0.00012 0.00007 -0.00004 -0.00009 -0.00001 -0.00018 -0.00014 -0.00002 -0.00012 -0.00001 -0.00020 -0.00005 0.00002 -0.00011 0.00000 -0.00012 -0.00001 -0.00005 -0.00004 -0.00004 -0.00012 -0.00009 -0.00009 -0.00004 -0.00004 -0.00001 -0.00003 -0.00013 0.00001 -0.00012 -0.00005 -0.00003 -0.00005 -0.00017 0.00008 0.00008 0.00003 -0.00004 0.00001 -0.00011 -0.00017 0.00028 -0.00001 0.00002 -0.00001 0.00039 -0.00042 0.00003 0.00009 -0.00012 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00014 -0.00022 0.00009 0.00013 -0.00018 0.00005 0.00002 -0.00005 0.00003 0.00005 -0.00006 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00009 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00006 -0.00006 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 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0.00006 -0.00012 0.00003 -0.00011 0.00002 -0.00005 -0.00005 -0.00010 -0.00029 0.00008 -0.00015 -0.00009 -0.00008 0.00006 -0.00005 -0.00038 0.00004 -0.00021 -0.00007 0.00018 -0.00008 -0.00083 -0.00009 0.00084 -0.00005 0.00048 -0.00043 0.00000 -0.00014 0.00014 -0.00006 0.00006 -0.00001 0.00048 -0.00044 -0.00005 0.00058 -0.00038 -0.00020 -0.00003 -0.00001 0.00004 0.00014 -0.00008 -0.00006 -0.00004 0.00003 0.00004 0.00035 -0.00022 -0.00012 0.00017 -0.00025 0.00007 0.00012 -0.00032 0.00015 0.00008 -0.00029 0.00021 0.00010 -0.00030 0.00020 0.00006 -0.00013 0.00018 -0.00027 0.00003 0.00012 0.00029 -0.00026 0.00004 -0.00005 -0.00007 0.00012 -0.00004 -0.00007 0.00010 0.00002 0.00015 -0.00017 -0.00003 -0.00044 0.00050 -0.00002 0.00006 -0.00004 0.00005 0.00007 -0.00011 0.00010 -0.00006 -0.00004 -0.00094 -0.00063 -0.00195 -0.00164 0.00294 0.00196 0.00407 0.00310 0.00004 0.00033 -0.00058 -0.00029 0.00024 0.00056 0.00045 0.00077 0.00022 -0.00010 0.00001 -0.00030 0.00081 -0.00161 0.00102 -0.00140 0.00031 0.00003 0.00000 -0.00029 0.00031 0.00066 0.00063 0.00098 -0.00063 0.00031 -0.00034 0.00060 -0.00075 -0.00092 -0.00046 -0.00062 0.00041 0.00066 -0.00062 -0.00037 -0.00132 0.00103 -0.00030 0.00205 0.00023 0.00010 -0.00079 -0.00092 -0.00091 -0.00125 -0.00117 -0.00151 0.00024 0.00014 0.00049 0.00039 0.00062 -0.00033 0.00079 -0.00016 -0.00003 -0.00042 -0.00023 -0.00020 -0.00059 -0.00040 0.00004 0.00013 0.00018 0.00027 0.00003 -0.00002 0.00013 0.00008 -0.00085 -0.00012 0.00006 0.00079 0.00071 0.00000 -0.00028 -0.00099 -0.00017 -0.00012 -0.00026 -0.00022 0.00039 0.00008 -0.00034 -0.00065 0.00005 0.00019 0.00072 0.00086 -0.00023 -0.00064 0.00007 -0.00033 0.00002 0.00042 -0.00012 0.00028 0.00042 -0.00033 0.00005 0.00019 -0.00002 -0.00052 0.00037 0.00002 0.00022 0.00008 0.00034 0.00012 0.00030 -0.00018 -0.00012 0.00014 -0.00033 -0.00026 -0.00003 -0.00020 0.00000 -0.00038 -0.00013 0.00001 -0.00022 -0.00001 -0.00023 -0.00001 -0.00013 -0.00010 -0.00012 -0.00023 -0.00009 -0.00018 -0.00012 -0.00012 -0.00002 -0.00007 -0.00028 -0.00002 -0.00025 -0.00014 -0.00003 -0.00013 -0.00011 -0.00019 0.00005 0.00009 0.00006 -0.00014 -0.00007 -0.00036 0.00042 -0.00007 0.00002 0.00005 0.00074 -0.00073 0.00000 0.00048 -0.00039 -0.00008 -0.00005 0.00001 0.00004 -0.00002 -0.00005 0.00007 0.00008 -0.00027 0.00022 0.00038 -0.00051 0.00012 0.00010 -0.00024 0.00014 0.00009 -0.00025 0.00012 0.00002 -0.00016 0.00013 0.00004 -0.00021 0.00017 -0.00016 -0.00005 0.00031 -0.00012 0.00007 -0.00006 -0.00009 0.00008 0.00009 -0.00002 -0.00003 0.00005 0.00000 -0.00005 0.00004 0.00007 0.00004 -0.00011 -0.00010 -0.00015 0.00026 -0.00020 0.00010 0.00011 0.00000 0.00005 -0.00005 0.00003 -0.00018 0.00016 0.00061 0.00048 -0.00244 -0.00256 -0.00070 -0.00194 0.00257 0.00133 -0.00021 0.00001 -0.00041 -0.00019 0.00037 0.00066 0.00027 0.00057 -0.00044 -0.00034 -0.00035 -0.00026 0.00134 -0.00212 0.00124 -0.00221 0.00036 0.00014 0.00007 -0.00015 0.00016 0.00134 0.00046 0.00164 -0.00006 0.00060 -0.00021 0.00045 -0.00092 -0.00089 -0.00069 -0.00066 0.00018 0.00034 -0.00029 -0.00013 -0.00160 0.00175 -0.00113 0.00222 -0.00003 -0.00013 -0.00050 -0.00060 -0.00059 -0.00173 -0.00075 -0.00189 0.00022 0.00015 0.00037 0.00031 0.00073 0.00006 0.00070 0.00003 -0.00022 -0.00052 -0.00042 -0.00019 -0.00049 -0.00038 0.00011 0.00025 0.00022 0.00036 -0.00014 -0.00007 -0.00007 0.00001 -0.00112 -0.00061 0.00006 0.00057 0.00096 0.00065 -0.00029 -0.00061 -0.00003 -0.00010 -0.00017 -0.00024 0.00032 -0.00004 -0.00019 -0.00055 0.00014 0.00017 0.00043 0.00046 -0.00019 -0.00048 0.00017 -0.00013 -0.00004 0.00026 -0.00007 0.00023 3.44636 2.46570 2.45702 2.62373 2.67161 1.99871 2.59658 1.92152 1.96632 2.73598 2.72229 2.77002 2.71734 2.77539 2.71458 2.74247 2.69240 2.79743 2.68231 2.80434 2.68159 2.62650 2.86205 2.06638 2.65816 2.06740 2.65863 2.06756 2.09393 2.09486 2.08185 2.69136 2.69114 2.68514 2.06998 2.07001 2.66204 2.06970 2.66553 2.06679 2.66290 2.06675 2.66107 2.06723 2.25641 1.93895 2.08375 2.11292 2.01589 2.15437 2.08595 2.10318 2.09402 2.09470 2.10505 2.08342 2.08388 2.12540 2.07250 2.10934 2.08636 2.08729 2.10615 2.08962 2.08741 2.10855 2.08813 2.08650 2.13080 2.07823 2.07413 2.13628 2.07838 2.06852 2.08491 2.08850 2.10970 2.13898 2.07248 2.07063 2.09842 2.06001 2.12475 2.09919 2.05877 2.12522 1.94802 1.94880 1.93970 1.87379 1.87610 1.87364 2.05247 2.15692 2.07148 2.09544 2.09481 2.09293 2.09557 2.09470 2.09292 2.11131 2.08186 2.08999 2.10465 2.10004 2.07723 2.07737 2.10292 2.10286 2.08291 2.09917 2.10087 2.08270 2.08214 2.11830 -2.93654 0.26276 0.10591 -2.97797 -2.63558 0.58007 0.61220 -2.45533 -3.13745 -0.01739 0.00124 3.12130 0.02215 -3.11507 -3.11026 0.03571 3.13763 -0.05992 -0.01310 3.07254 3.08942 -0.04516 -0.04294 3.10565 -3.13184 0.03129 0.00542 -3.11463 3.12925 -0.00707 -0.00799 3.13888 3.13013 0.03969 0.04589 -3.04455 3.11642 -0.03795 -0.04643 3.08239 0.00154 3.13839 -3.13616 0.00068 -3.10819 0.02661 0.02953 -3.11886 -0.00284 3.13902 -3.14059 0.00127 3.13513 -0.01156 -0.00172 3.13478 0.00173 -3.13972 3.13863 -0.00282 0.00762 3.09812 -3.12103 -0.03054 -1.02719 1.07027 -3.12135 2.10144 -2.08429 0.00728 0.00258 -3.13940 -3.13928 0.00192 -0.00200 3.14019 3.13945 -0.00155 -3.08835 0.06210 -0.01708 3.13336 3.09315 0.00621 0.02638 -3.06056 -0.00016 3.14084 -3.14136 -0.00036 -0.00540 -3.13842 3.12731 -0.00572 -0.01308 -3.13142 3.07456 -0.04378 -3.13194 0.01936 0.00108 -3.13080 3.14111 -0.01019 -0.02376 3.10812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000073 0.008079 0.001900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.927381e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 12 13 8 19 28 9 34 35 7 8 12 9 13 15 14 11 12 16 13 17 15 18 27 20 29 21 30 31 32 33 22 23 21 36 37 24 38 25 39 26 40 26 41 1.8235 1.305 1.3002 1.3883 1.4138 1.0579 1.3739 1.0168 1.0404 1.4478 1.4404 1.4658 1.4378 1.4688 1.4366 1.4512 1.4249 1.4805 1.4194 1.4841 1.419 1.3901 1.5146 1.0935 1.4068 1.094 1.407 1.0941 1.1081 1.1086 1.1017 1.4243 1.4241 1.421 1.0954 1.0955 1.4087 1.0953 1.4107 1.0937 1.4093 1.0938 1.4082 1.094 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 8 8 19 9 9 34 7 7 8 6 6 9 4 4 6 5 5 7 11 11 12 10 10 13 2 2 6 3 3 7 9 9 15 8 8 14 10 10 20 11 11 21 14 14 14 31 31 32 4 4 22 16 16 21 17 17 20 19 19 24 19 19 25 22 22 26 23 23 26 1 1 24 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 19 28 28 34 35 35 8 12 12 9 13 13 6 15 15 7 14 14 12 16 16 13 17 17 6 10 10 7 11 11 15 18 18 14 27 27 20 29 29 21 30 30 31 32 33 32 33 33 22 23 23 21 36 36 20 37 37 24 38 38 25 39 39 26 40 40 26 41 41 24 25 25 129.289 111.1042 119.3874 121.0565 115.499 123.4443 119.5199 120.5236 119.9544 120.0215 120.6095 119.3685 119.3552 121.8179 118.7459 120.8288 119.5621 119.5974 120.6762 119.7259 119.5974 120.8121 119.6437 119.5436 122.0816 119.089 118.8267 122.3778 119.1111 118.5107 119.451 119.6759 120.8689 122.5493 118.7581 118.6311 120.2291 118.039 121.7319 120.2727 117.9709 121.7564 111.6226 111.6608 111.1184 107.3669 107.4883 107.3549 117.6032 123.5779 118.6821 120.0612 120.0257 119.9131 120.0671 120.0199 119.9129 120.9651 119.2793 119.7538 120.5932 120.3318 119.0015 119.0362 120.4828 120.479 119.342 120.2709 120.3736 119.3286 119.3085 121.3604 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 19 19 28 28 8 8 28 28 34 34 35 35 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 5 5 7 7 12 12 16 16 11 11 16 16 11 11 12 12 10 10 17 17 10 10 13 13 9 9 18 18 9 9 9 15 15 15 10 10 29 29 11 11 30 30 4 4 23 23 4 4 22 22 16 16 36 36 19 19 38 38 19 19 39 39 22 22 40 40 23 23 41 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 8 19 19 19 19 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 15 6 15 22 23 22 23 7 14 7 14 9 13 9 13 4 15 4 15 2 10 2 10 5 14 5 14 3 11 3 11 14 27 14 27 15 18 15 18 13 17 13 17 2 6 2 6 20 29 20 29 3 7 3 7 21 30 21 30 8 27 8 27 31 32 33 31 32 33 21 36 21 36 20 37 20 37 24 38 24 38 25 39 25 39 17 37 17 37 26 40 26 40 26 41 26 41 1 25 1 25 1 24 1 -168.2863 15.0277 6.2076 -170.4784 -150.9678 33.3472 34.9288 -140.7562 -179.7503 -0.9967 0.0945 178.848 1.2479 -178.5182 -178.2207 2.0132 179.7981 -3.4136 -0.7303 176.058 176.9344 -2.4662 -2.5319 178.0675 -179.4621 1.7848 0.3069 -178.4462 179.2839 -0.4819 -0.4837 179.7506 179.3467 2.2398 2.6412 -174.4658 178.6105 -2.1236 -2.6204 176.6455 0.078 179.7968 -179.6723 0.0465 -177.9942 1.4246 1.7564 -178.8247 -0.1606 179.86 -179.9136 0.107 179.6632 -0.5633 -0.0559 179.7177 0.0866 -179.9013 179.8091 -0.1789 0.3949 177.5054 -178.862 -1.7515 -58.8408 61.3516 -178.8164 120.4144 -119.3932 0.4388 0.1415 -179.8889 -179.8799 0.0897 -0.1066 179.9231 179.8809 -0.0894 -176.8849 3.5929 -0.9823 179.4954 177.1697 0.3189 1.5285 -175.3223 -0.0076 179.9627 -179.9772 -0.007 -0.3275 -179.8162 179.1925 -0.2962 -0.7576 -179.4269 176.1346 -2.5347 -179.4362 1.1369 0.0526 -179.3743 179.9744 -0.5986 -1.3577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.68989999999974 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AuxInfo=1/0/N:18,20,21,16,17,24,25,22,23,15,14,26,19,10,11,8,6,7,9,12,13,1,5,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:41ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s2s6s10;s3s7s11;s9;s8s14;s10;s11;s14;s4;s16;s17s20;s19;s19;s22;s23;s1s24s25;s15;s4;s16;s17;s18;s18;s18;s5;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.127198 0.000000 11.936536 5.543970 0.000000 6.060259 2.549358 6.148371 0.000000 10.701836 6.148140 2.568897 5.638891 0.000000 8.412398 2.425544 3.730577 2.441879 3.759767 0.000000 9.527557 3.729364 2.427540 3.759488 2.445264 1.447774 0.000000 7.069390 2.882056 4.921447 1.388316 4.250575 1.440394 2.495158 0.000000 9.480907 4.922620 2.874336 4.265280 1.373853 2.499250 1.437792 2.876999 0.000000 10.283812 2.402759 3.697426 4.332600 5.188130 2.536311 2.915848 3.857231 4.353580 0.000000 11.198911 3.697574 2.402180 5.178461 4.346813 2.914943 2.537863 4.355167 3.853111 1.424931 0.000000 8.827264 1.304966 4.240187 2.853522 4.974760 1.465767 2.529846 2.516262 3.842341 1.480471 2.524830 0.000000 10.885240 4.244635 1.300169 4.975150 2.863941 2.533543 1.468769 3.844215 2.509158 2.529704 1.484095 2.940437 0.000000 8.302579 5.148753 4.324119 3.746265 2.441444 2.879170 2.496841 2.478879 1.451178 5.230426 5.034466 4.344079 3.837253 0.000000 7.055397 4.313416 5.118181 2.468623 3.700726 2.475623 2.845618 1.436558 2.453966 5.011454 5.202166 3.819471 4.314217 1.390086 0.000000 10.913321 2.817762 4.861895 5.209726 6.578440 3.831908 4.335271 5.021543 5.773004 1.419430 2.459882 2.506467 3.825222 6.616611 6.286867 0.000000 12.576060 4.860922 2.818066 6.566859 5.228918 4.333949 3.833932 5.774097 5.016952 2.458517 1.419037 3.819637 2.508598 6.307659 6.587632 2.830621 0.000000 8.648575 6.633042 5.276567 4.994888 2.881773 4.393076 3.879988 3.866322 2.564430 6.707803 6.390324 5.857220 5.072137 1.514596 2.527216 8.106103 7.579784 0.000000 4.649070 3.751054 7.435216 1.413770 6.625459 3.794967 5.017161 2.532179 5.279471 5.712784 6.575047 4.236778 6.310362 4.444516 3.058546 6.509025 7.963471 5.410672 0.000000 12.312169 4.224195 5.072387 6.581511 7.180708 4.986621 5.190609 6.280889 6.595315 2.450380 2.834317 3.799609 4.318344 7.617896 7.461803 1.406758 2.449973 9.060560 7.898794 0.000000 13.084253 5.071469 4.224836 7.165197 6.600281 5.188895 4.988647 6.597610 6.277200 2.833206 2.450790 4.313627 3.802852 7.485209 7.590978 2.449684 1.407008 8.828926 8.541582 1.421009 0.000000 4.108239 4.203471 8.552886 2.427656 7.882445 4.845090 6.159015 3.720044 6.526359 6.437866 7.463208 4.994895 7.373322 5.716892 4.331749 7.017179 8.806705 6.645740 1.424329 8.423077 9.228452 0.000000 4.111437 4.893119 7.873043 2.500808 6.718239 4.499155 5.498783 3.149941 5.468854 6.625644 7.327600 5.190502 6.867283 4.426739 3.155001 7.526392 8.723811 5.105946 1.424142 8.880135 9.414138 2.450305 0.000000 2.797991 5.557492 9.854390 3.730213 9.005811 6.169506 7.438960 4.955275 7.676994 7.815227 8.837155 6.372053 8.701859 6.718901 5.343602 8.363137 10.185831 7.452885 2.465331 9.768292 10.601546 1.408701 2.833026 0.000000 2.796819 6.099584 9.268957 3.777417 8.001442 5.900993 6.900218 4.540155 6.796094 7.973423 8.724395 6.528649 8.276736 5.654699 4.436487 8.799319 10.116331 6.109868 2.462346 10.169787 10.767165 2.826111 1.410686 2.456552 0.000000 1.823512 6.363108 10.155843 4.236981 9.039335 6.596205 7.739697 5.267350 7.774240 8.479698 9.381813 7.016635 9.082208 6.672687 5.366097 9.155166 10.762399 7.200065 2.825579 10.555133 11.290806 2.428502 2.433088 1.409276 1.408194 0.000000 6.203982 4.968567 6.187888 2.703968 4.578865 3.460445 3.937750 2.184237 3.441709 5.981453 6.266536 4.692447 5.406132 2.141196 1.093475 7.194551 7.661721 2.712790 2.760506 8.425377 8.629706 3.957283 2.574043 4.749810 3.667602 4.610709 0.000000 6.598417 1.623212 6.176375 1.057944 6.099911 2.492790 3.934557 2.025924 4.745945 3.748744 4.814442 2.312364 4.918219 4.500448 3.350292 4.412690 6.131887 5.855692 2.141470 5.813250 6.549404 2.694076 3.369437 4.067198 4.544858 4.805962 3.724807 0.000000 10.378383 2.452159 5.816920 4.993893 7.307675 4.141414 4.942488 5.103818 6.360101 2.161392 3.438650 2.684254 4.688934 7.015259 6.474727 1.094025 3.924308 8.526779 6.175812 2.189692 3.453208 6.496710 7.278063 7.792611 8.460608 8.673525 7.274120 4.062359 0.000000 13.301969 5.815808 2.451667 7.298546 5.015323 4.941376 4.143262 6.359936 5.097808 3.437227 2.160358 4.683012 2.683720 6.490983 6.984528 3.924391 1.094113 7.620213 8.686331 3.453696 2.190248 9.612615 9.352054 10.984298 10.758258 11.488008 8.075449 6.974014 5.017815 0.000000 9.424624 7.155397 5.301991 5.675629 2.873821 4.890630 4.219775 4.518201 2.878162 7.056838 6.621456 6.319354 5.257611 2.181483 3.267822 8.456743 7.726129 1.108126 6.167661 9.334540 9.011032 7.309894 6.002405 8.149826 6.991153 7.988462 3.482599 6.473616 8.937855 7.676092 0.000000 9.182406 7.227970 5.351445 5.681278 2.880110 4.930557 4.263045 4.524193 2.896067 7.126330 6.687695 6.382301 5.313499 2.182326 3.262789 8.532655 7.795683 1.108605 6.084953 9.413257 9.086765 7.397227 5.616875 8.163441 6.583938 7.788739 3.488500 6.528615 9.014244 7.740906 1.786147 0.000000 7.839314 6.934035 6.294755 4.961511 3.968895 4.899713 4.665513 4.065842 3.486258 7.352213 7.202372 6.335715 5.969857 2.170309 2.629987 8.712096 8.460162 1.101728 5.089210 9.764512 9.652704 6.249652 4.618252 6.886223 5.437028 6.512347 2.347854 5.924480 9.018027 8.582068 1.781996 1.780860 0.000000 10.859299 7.004041 3.491707 6.215713 1.016816 4.584570 3.373197 4.845187 2.088712 6.184236 5.363412 5.883033 3.880172 2.643545 4.023007 7.582232 6.217997 2.501125 7.055984 8.197413 7.599131 8.331419 6.992282 9.361950 8.186371 9.278700 4.726681 6.793761 8.287201 5.941480 2.336652 2.307252 3.592844 0.000000 11.516996 6.265827 1.712524 6.168475 1.040413 4.015614 2.575593 4.800830 2.049538 4.916017 3.850729 5.007064 2.410174 3.359369 4.501266 6.235311 4.508543 3.921390 7.277189 6.651660 5.910278 8.502114 7.477388 9.695040 8.806212 9.811541 5.458929 6.479609 7.076458 4.145772 3.852546 3.876081 5.006051 1.811755 0.000000 12.888252 4.877954 6.143056 7.351436 8.276116 5.959948 6.259601 7.190621 7.673874 3.443312 3.929759 4.677718 5.413764 8.659882 8.430741 2.172833 3.440571 10.117694 8.611506 1.095449 2.184451 9.011900 9.640845 10.319874 10.879119 11.173086 9.359131 6.499645 2.530369 4.361112 10.401408 10.482989 10.792817 9.292831 7.740254 0.000000 14.170112 6.142163 4.878403 8.260562 7.371931 6.257951 5.962072 7.675957 7.186456 3.928665 3.443494 5.409070 4.680146 8.452753 8.632331 3.440299 2.173010 9.748752 9.635937 2.184463 1.095465 10.313149 10.498903 11.684333 11.852414 12.380097 9.682864 7.638309 4.360588 2.530979 9.883887 9.960390 10.613433 8.345041 6.590742 2.513585 0.000000 4.969399 3.793154 8.512131 2.632819 8.102059 4.832133 6.200299 3.935395 6.741929 6.094971 7.214982 4.730751 7.290136 6.100129 4.761620 6.527177 8.498273 7.145631 2.180429 7.915017 8.804298 1.095277 3.442231 2.171519 3.921381 3.422762 4.558721 2.520831 5.926048 9.360383 7.709502 7.960566 6.854653 8.635849 8.630661 8.432817 9.869768 0.000000 4.960147 5.052047 7.281723 2.768290 5.998020 4.219641 5.008053 2.954437 4.831461 6.448977 6.977330 5.099554 6.375926 3.793869 2.709646 7.465407 8.356110 4.412826 2.190337 8.755839 9.150967 3.446716 1.093710 3.925069 2.163866 3.418642 2.250156 3.695867 7.357278 8.894269 5.406160 4.767372 4.004947 6.223706 6.776419 9.583067 10.215259 4.353715 0.000000 2.929618 6.157166 10.726330 4.604332 9.968065 7.020967 8.330142 5.877280 8.631552 8.489747 9.586051 7.087362 9.545914 7.704248 6.330323 8.913063 10.900137 8.442331 3.457305 10.305023 11.223122 2.178058 3.926755 1.093752 3.445945 2.178536 5.748245 4.783069 8.250942 11.741647 9.083952 9.193997 7.863334 10.343003 10.633705 10.775595 12.291272 2.507117 5.018561 0.000000 2.926387 7.003363 9.762004 4.672550 8.321498 6.601269 7.467681 5.253486 7.213122 8.744035 9.400881 7.333683 8.853389 6.012942 4.944561 9.623506 10.783769 6.260010 3.454239 10.966622 11.495855 3.919930 2.177795 3.445457 1.094002 2.176644 4.124401 5.489803 9.337755 11.365016 7.187703 6.591277 5.512229 8.403198 9.169277 11.703383 12.569733 5.015206 2.492810 4.346099 0.000000 0.3540465 0.0916468 0.0739021 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= 276 276 276 276 276 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 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= 18145 NPrTT= 93255 LenC2= 14820 LenP2D= 46371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.14D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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 -1527.39521418491 -1527.53241042444 -0.137196239531 -1527.64148495870 -0.109074534261 -1526.90881920636 0.732665752338 -1527.73309162907 -0.824272422710 -1527.79790689294 -0.064815263876 -1527.79960847157 -0.001701578627 -1527.80036602292 -0.000757551350 -1527.80044693883 -0.000080915908 -1527.80045627739 -0.000009338557 -1527.80047702336 -0.000020745973 -1527.80047585121 0.000001172151 -1527.80047751686 -0.000001665648 -1527.80047747686 0.000000039997 -1527.80047767187 -0.000000195015 -1527.80047768177 -0.000000009895 -1527.80047768195 -0.000000000176 -1527.80047768194 0.000000000004 -1527.80047768201 -0.000000000072 -1527.80047768 19 1.523019761248e+03 -8.079723920597e+03 2.779533335732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072592. IVT= 289216 IEndB= 289216 NGot= 2818572288 MDV= 1825864997 LenX= 1825864997 LenY= 1825775752 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.03257612e-01 -1.08487324e+00 3.33327769e-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 7 7 6 6 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 0.046285662 0.002762186 -0.010846417 0.052687451 0.065208170 0.016036923 -0.056551827 -0.065575128 -0.011456827 -0.007729537 0.008932018 0.014540545 0.018441542 0.013531495 0.003209532 -0.002105759 0.027780981 0.004090147 -0.027399684 -0.000060502 -0.001443002 0.039097635 0.020235294 -0.003323570 -0.040421300 -0.043157354 -0.009045133 0.006958718 0.001150425 -0.001837114 -0.000203984 -0.007188552 -0.000313330 -0.038718091 -0.049503054 -0.008976327 0.046016193 0.047929880 0.009555005 0.038622833 -0.003275545 0.004385118 -0.005327646 -0.021065645 -0.003669454 -0.000121115 0.012761877 0.000762706 -0.012668047 -0.001816449 -0.001641091 0.002840771 -0.002461335 0.001423669 -0.025862750 -0.019006011 0.001344665 0.002445603 0.012307566 0.001023116 -0.011675696 -0.004260847 -0.001894338 0.002980491 0.009336833 0.008915521 0.005892440 -0.008807614 -0.013049689 0.002121611 0.008129518 0.007026046 -0.000558648 -0.006475600 -0.008050594 -0.026475464 -0.002037392 0.006772410 0.004075018 0.001430493 0.000455793 -0.007421433 0.010289436 -0.003984775 0.007677802 -0.000266442 0.001025477 0.001395770 -0.007598333 -0.000094778 -0.003759600 -0.007737407 0.003645225 -0.002632091 -0.006982513 -0.005299591 0.003726098 0.001097440 0.000611778 0.006884139 -0.003438872 0.000793949 -0.010427765 0.009867584 -0.000926205 -0.001742727 0.006115163 -0.000030375 -0.006292289 0.000830861 -0.000903192 -0.002693899 0.001969985 0.004676883 -0.005110308 -0.001788061 -0.001330952 0.004378000 0.002466676 0.001944173 0.003371884 -0.001631222 -0.004121931 0.065575128 0.018009401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1527.84177066750 -1527.84181417626 -0.000043508763 -1527.84179416196 0.000020014308 -1527.84181460827 -0.000020446319 -1527.84181567158 -0.000001063301 -1527.84181579256 -0.000000120989 -1527.84181580894 -0.000000016377 -1527.84181580973 -0.000000000790 -1527.84181580988 -0.000000000151 -1527.84181580982 0.000000000060 -1527.84181581 10 1.521284567088e+03 -8.015973790150e+03 2.748556932090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072592. IVT= 289216 IEndB= 289216 NGot= 2818572288 MDV= 1825864997 LenX= 1825864997 LenY= 1825775752 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= 44551 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -100.705374 -18.752421 -18.749231 -14.032227 -14.019470 -9.985533 -9.984187 -9.974344 -9.972933 -9.970718 -9.966639 -9.944679 -9.929688 -9.929063 -9.928764 -9.928432 -9.927629 -9.926302 -9.925441 -9.924913 -9.924528 -9.919929 -9.918931 -9.918638 -9.913673 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97456 1.01041 1.08759 0.92811 1.78200 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6.75195402e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3758 -3.2467 0.1716 3.2729 -169.6045 -132.2859 -159.3838 -12.1708 1.5088 4.2304 -15.8464 21.4722 -5.6257 -12.1708 1.5088 4.2304 -373.7346 -84.3714 0.7955 -76.9406 47.4007 4.5780 -37.5453 -1.6591 7.4455 24.7868 -14727.8452 -3164.9824 -322.4300 -604.9405 100.3890 -132.9664 -29.8325 15.9120 -47.6260 -2743.8060 -2406.0559 -702.4718 86.7503 52.2585 -14.2467 0 -1527.8418158 7.048E-9 7.609E-5 -11.7814336,15.9640273,-4.1825937,-9.0486674,1.1217507,3.1451812 C01 [X(C21H15Cl1N2O2)] -0.1478434 -1.2773632 0.0675195 @ 0.000113870 -0.000012071 -0.000024784 -0.000291427 -0.000132455 -0.000105286 -0.000104259 0.000076805 -0.000035008 0.000192337 -0.000031802 0.000173291 0.000114208 -0.000125562 0.000000273 -0.000012967 -0.000011394 -0.000050961 -0.000078632 0.000126155 -0.000056740 -0.000023126 -0.000031753 0.000004610 -0.000037981 0.000059088 -0.000005875 0.000048536 -0.000039082 -0.000062141 0.000056755 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0.000025986 -0.000019925 -0.000013742 -0.000037158 -0.000013593 0.000033664 -0.000028099 -0.000032751 -0.000031182 -0.000017278 0.000028569 0.000025764 347.68989999999974 AuxInfo=1/0/N:18,20,21,16,17,24,25,22,23,15,14,26,19,10,11,8,6,7,9,12,13,1,5,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:41ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s2s6s10;s3s7s11;s9;s8s14;s10;s11;s14;s4;s16;s17s20;s19;s19;s22;s23;s1s24s25;s15;s4;s16;s17;s18;s18;s18;s5;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000151619 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.68989999999974 0 1 AuxInfo=1/0/N:18,20,21,16,17,24,25,22,23,15,14,26,19,10,11,8,6,7,9,12,13,1,5,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:41ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s2s6s10;s3s7s11;s9;s8s14;s10;s11;s14;s4;s16;s17s20;s19;s19;s22;s23;s1s24s25;s15;s4;s16;s17;s18;s18;s18;s5;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11752.inp" -scrdir="/scratch/" chk=000151619-Freq.chk nprocshared=8 mem=21GB #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 000151619 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 14 14 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000322 0.000080 0.011978 0.004038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.355892e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2218.2904353131 298 696 298 94 94 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 0 347.68989999999974 AuxInfo=1/0/N:18,20,21,16,17,24,25,22,23,15,14,26,19,10,11,8,6,7,9,12,13,1,5,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:41ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s2s6s10;s3s7s11;s9;s8s14;s10;s11;s14;s4;s16;s17s20;s19;s19;s22;s23;s1s24s25;s15;s4;s16;s17;s18;s18;s18;s5;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.127198 0.000000 11.936536 5.543970 0.000000 6.060259 2.549358 6.148371 0.000000 10.701836 6.148140 2.568898 5.638891 0.000000 8.412398 2.425544 3.730577 2.441878 3.759767 0.000000 9.527557 3.729365 2.427541 3.759488 2.445264 1.447774 0.000000 7.069389 2.882055 4.921447 1.388315 4.250576 1.440394 2.495158 0.000000 9.480906 4.922620 2.874337 4.265280 1.373853 2.499250 1.437793 2.877000 0.000000 10.283812 2.402760 3.697425 4.332600 5.188130 2.536312 2.915848 3.857231 4.353580 0.000000 11.198911 3.697575 2.402180 5.178461 4.346813 2.914944 2.537863 4.355168 3.853112 1.424930 0.000000 8.827263 1.304966 4.240188 2.853522 4.974760 1.465767 2.529846 2.516262 3.842341 1.480472 2.524830 0.000000 10.885240 4.244636 1.300168 4.975151 2.863940 2.533544 1.468769 3.844216 2.509158 2.529704 1.484095 2.940438 0.000000 8.302579 5.148753 4.324119 3.746265 2.441444 2.879170 2.496841 2.478879 1.451178 5.230426 5.034466 4.344078 3.837253 0.000000 7.055396 4.313416 5.118182 2.468623 3.700726 2.475622 2.845618 1.436559 2.453966 5.011454 5.202167 3.819471 4.314218 1.390086 0.000000 10.913320 2.817762 4.861895 5.209726 6.578441 3.831908 4.335271 5.021542 5.773004 1.419431 2.459882 2.506467 3.825223 6.616611 6.286867 0.000000 12.576059 4.860922 2.818065 6.566859 5.228918 4.333949 3.833932 5.774097 5.016952 2.458516 1.419037 3.819637 2.508598 6.307659 6.587632 2.830621 0.000000 8.648575 6.633043 5.276568 4.994888 2.881773 4.393076 3.879988 3.866323 2.564429 6.707803 6.390325 5.857220 5.072137 1.514597 2.527217 8.106103 7.579784 0.000000 4.649069 3.751054 7.435217 1.413769 6.625459 3.794967 5.017162 2.532179 5.279471 5.712784 6.575047 4.236778 6.310362 4.444516 3.058546 6.509024 7.963471 5.410673 0.000000 12.312169 4.224196 5.072387 6.581512 7.180708 4.986622 5.190609 6.280889 6.595316 2.450380 2.834317 3.799609 4.318345 7.617896 7.461804 1.406759 2.449973 9.060560 7.898794 0.000000 13.084252 5.071468 4.224835 7.165197 6.600280 5.188895 4.988646 6.597609 6.277200 2.833205 2.450789 4.313627 3.802851 7.485208 7.590978 2.449684 1.407008 8.828926 8.541582 1.421009 0.000000 4.108239 4.203471 8.552886 2.427655 7.882445 4.845090 6.159015 3.720044 6.526359 6.437867 7.463208 4.994894 7.373322 5.716891 4.331749 7.017178 8.806705 6.645740 1.424329 8.423077 9.228452 0.000000 4.111437 4.893118 7.873043 2.500808 6.718238 4.499155 5.498783 3.149941 5.468853 6.625645 7.327599 5.190502 6.867283 4.426739 3.155001 7.526392 8.723811 5.105946 1.424142 8.880135 9.414138 2.450306 0.000000 2.797990 5.557493 9.854391 3.730213 9.005811 6.169506 7.438960 4.955275 7.676994 7.815227 8.837155 6.372053 8.701860 6.718901 5.343602 8.363137 10.185831 7.452885 2.465331 9.768292 10.601546 1.408702 2.833027 0.000000 2.796819 6.099584 9.268958 3.777417 8.001442 5.900994 6.900219 4.540155 6.796094 7.973424 8.724396 6.528649 8.276737 5.654699 4.436487 8.799319 10.116331 6.109869 2.462347 10.169788 10.767165 2.826112 1.410687 2.456552 0.000000 1.823512 6.363107 10.155844 4.236980 9.039335 6.596204 7.739697 5.267349 7.774240 8.479698 9.381813 7.016635 9.082208 6.672687 5.366097 9.155165 10.762398 7.200066 2.825579 10.555133 11.290806 2.428502 2.433089 1.409275 1.408194 0.000000 6.203982 4.968567 6.187889 2.703968 4.578865 3.460445 3.937751 2.184237 3.441709 5.981453 6.266536 4.692447 5.406132 2.141196 1.093475 7.194551 7.661721 2.712791 2.760506 8.425378 8.629706 3.957283 2.574043 4.749809 3.667602 4.610709 0.000000 6.598417 1.623212 6.176375 1.057944 6.099910 2.492789 3.934557 2.025923 4.745945 3.748744 4.814442 2.312364 4.918219 4.500448 3.350292 4.412690 6.131886 5.855693 2.141471 5.813250 6.549403 2.694076 3.369437 4.067198 4.544859 4.805962 3.724807 0.000000 10.378382 2.452159 5.816920 4.993893 7.307675 4.141415 4.942488 5.103818 6.360102 2.161393 3.438651 2.684255 4.688935 7.015259 6.474728 1.094025 3.924309 8.526779 6.175812 2.189692 3.453208 6.496710 7.278063 7.792611 8.460609 8.673525 7.274121 4.062359 0.000000 13.301969 5.815809 2.451666 7.298547 5.015323 4.941376 4.143262 6.359937 5.097808 3.437227 2.160359 4.683012 2.683720 6.490984 6.984529 3.924392 1.094114 7.620214 8.686332 3.453696 2.190248 9.612616 9.352054 10.984298 10.758259 11.488008 8.075449 6.974014 5.017816 0.000000 9.424624 7.155397 5.301991 5.675630 2.873821 4.890630 4.219774 4.518201 2.878162 7.056837 6.621456 6.319354 5.257611 2.181484 3.267823 8.456743 7.726128 1.108126 6.167662 9.334540 9.011031 7.309894 6.002405 8.149826 6.991154 7.988462 3.482600 6.473616 8.937855 7.676092 0.000000 9.182405 7.227970 5.351446 5.681278 2.880110 4.930557 4.263045 4.524194 2.896066 7.126330 6.687696 6.382301 5.313499 2.182327 3.262789 8.532655 7.795683 1.108604 6.084953 9.413257 9.086764 7.397227 5.616874 8.163441 6.583938 7.788739 3.488500 6.528614 9.014244 7.740906 1.786147 0.000000 7.839314 6.934035 6.294755 4.961511 3.968895 4.899712 4.665512 4.065842 3.486257 7.352212 7.202372 6.335714 5.969857 2.170309 2.629987 8.712096 8.460162 1.101728 5.089210 9.764512 9.652703 6.249652 4.618251 6.886223 5.437028 6.512346 2.347853 5.924480 9.018027 8.582068 1.781997 1.780859 0.000000 10.859298 7.004041 3.491708 6.215713 1.016816 4.584570 3.373197 4.845187 2.088712 6.184235 5.363413 5.883033 3.880172 2.643545 4.023007 7.582232 6.217997 2.501124 7.055984 8.197413 7.599130 8.331419 6.992281 9.361950 8.186371 9.278700 4.726681 6.793761 8.287202 5.941480 2.336651 2.307252 3.592843 0.000000 11.516996 6.265827 1.712524 6.168475 1.040413 4.015614 2.575593 4.800831 2.049539 4.916017 3.850729 5.007064 2.410174 3.359370 4.501267 6.235312 4.508543 3.921391 7.277190 6.651660 5.910278 8.502115 7.477388 9.695041 8.806213 9.811542 5.458929 6.479609 7.076459 4.145772 3.852546 3.876082 5.006051 1.811755 0.000000 12.888253 4.877955 6.143056 7.351437 8.276117 5.959949 6.259602 7.190621 7.673875 3.443313 3.929759 4.677719 5.413765 8.659882 8.430742 2.172834 3.440571 10.117695 8.611507 1.095449 2.184452 9.011901 9.640846 10.319875 10.879120 11.173086 9.359131 6.499645 2.530370 4.361113 10.401409 10.482990 10.792817 9.292831 7.740255 0.000000 14.170112 6.142163 4.878402 8.260562 7.371931 6.257951 5.962072 7.675956 7.186457 3.928664 3.443493 5.409070 4.680146 8.452752 8.632331 3.440299 2.173010 9.748752 9.635937 2.184462 1.095465 10.313148 10.498903 11.684333 11.852414 12.380096 9.682864 7.638308 4.360587 2.530979 9.883886 9.960390 10.613433 8.345042 6.590743 2.513584 0.000000 4.969399 3.793154 8.512130 2.632819 8.102059 4.832132 6.200299 3.935394 6.741929 6.094971 7.214982 4.730750 7.290136 6.100128 4.761620 6.527176 8.498272 7.145631 2.180428 7.915017 8.804297 1.095277 3.442231 2.171519 3.921381 3.422762 4.558720 2.520830 5.926047 9.360383 7.709502 7.960565 6.854652 8.635848 8.630660 8.432817 9.869767 0.000000 4.960146 5.052047 7.281724 2.768290 5.998020 4.219640 5.008053 2.954437 4.831461 6.448977 6.977330 5.099554 6.375927 3.793869 2.709645 7.465407 8.356110 4.412827 2.190337 8.755840 9.150966 3.446716 1.093709 3.925068 2.163866 3.418642 2.250157 3.695867 7.357278 8.894270 5.406160 4.767371 4.004947 6.223706 6.776419 9.583068 10.215259 4.353714 0.000000 2.929618 6.157166 10.726330 4.604331 9.968064 7.020966 8.330142 5.877280 8.631552 8.489747 9.586051 7.087362 9.545914 7.704247 6.330323 8.913062 10.900136 8.442331 3.457305 10.305023 11.223122 2.178058 3.926755 1.093752 3.445945 2.178535 5.748244 4.783069 8.250942 11.741647 9.083951 9.193996 7.863334 10.343002 10.633705 10.775595 12.291271 2.507117 5.018561 0.000000 2.926387 7.003363 9.762005 4.672550 8.321498 6.601269 7.467681 5.253486 7.213122 8.744036 9.400881 7.333683 8.853389 6.012942 4.944561 9.623505 10.783769 6.260010 3.454239 10.966623 11.495854 3.919931 2.177795 3.445457 1.094002 2.176644 4.124401 5.489803 9.337755 11.365017 7.187703 6.591276 5.512229 8.403198 9.169278 11.703383 12.569732 5.015206 2.492810 4.346099 0.000000 C21H15ClN2O2 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 0 347.68989999999974 AuxInfo=1/0/N:18,20,21,16,17,24,25,22,23,15,14,26,19,10,11,8,6,7,9,12,13,1,5,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:41ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;;s10;s2s6s10;s3s7s11;s9;s8s14;s10;s11;s14;s4;s16;s17s20;s19;s19;s22;s23;s1s24s25;s15;s4;s16;s17;s18;s18;s18;s5;s5;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540464 0.0916468 0.0739021 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= 18145 NPrTT= 93255 LenC2= 14820 LenP2D= 46371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.14D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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 -1527.46464932249 -1527.57750787840 -0.112858555904 -1527.56168406482 0.015823813575 -1527.24297821815 0.318705846676 -1527.24301409806 -0.000035879919 -1526.91678707393 0.326227024136 -1527.42280137862 -0.506014304687 -1526.42046415814 1.002337220477 -1527.72800860224 -1.307544444105 -1527.78132688862 -0.053318286377 -1527.83509528092 -0.053768392295 -1527.84027897757 -0.005183696656 -1527.84160916939 -0.001330191815 -1527.84180577591 -0.000196606521 -1527.84183777329 -0.000031997380 -1527.84184354004 -0.000005766758 -1527.84184375119 -0.000000211146 -1527.84184376374 -0.000000012546 -1527.84184376620 -0.000000002466 -1527.84184376664 -0.000000000433 -1527.84184376662 0.000000000015 -1527.84184376671 -0.000000000090 -1527.84184377 22 1.521284472736e+03 -8.015973638670e+03 2.748556886854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073080. IVT= 289704 IEndB= 289704 NGot= 2818572288 MDV= 1825864509 LenX= 1825864509 LenY= 1825775264 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= 44551 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005795758. 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= 44551 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= 1.92D-14 1.00D-09 XBig12= 3.66D+03 5.13D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 9.39D+02 3.95D+00. 123 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 2.90D+00 2.19D-01. 123 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 2.74D-03 5.29D-03. 103 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 5.72D-07 4.58D-05. 24 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 7.24D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.22D-14 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 622 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 555.646 -34.265 328.491 -8.241 -13.461 117.610 1218.787 -138.665 822.583 -32.662 -47.245 203.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4219.400S Sat Sep 2 16:27:01 2017 -100.70537 -18.75242 -18.74923 -14.03222 -14.01947 -9.98553 -9.98419 -9.97435 -9.97293 -9.97072 -9.96663 -9.94468 -9.92968 -9.92907 -9.92876 -9.92844 -9.92763 -9.92630 -9.92545 -9.92492 -9.92452 -9.91993 -9.91894 -9.91864 -9.91368 -9.91342 -9.18439 -7.01013 -6.99641 -6.99610 -0.94255 -0.93830 -0.88287 -0.86132 -0.81341 -0.79638 -0.78292 -0.76021 -0.74260 -0.70708 -0.69990 -0.69277 -0.68883 -0.66382 -0.65291 -0.61329 -0.59482 -0.58294 -0.57271 -0.56201 -0.54098 -0.52497 -0.51978 -0.50884 -0.47861 -0.47687 -0.46351 -0.44226 -0.44187 -0.43517 -0.42452 -0.41731 -0.41509 -0.40857 -0.40366 -0.39828 -0.39612 -0.38854 -0.38482 -0.37762 -0.36951 -0.36468 -0.35631 -0.35484 -0.35025 -0.34802 -0.34659 -0.34033 -0.33141 -0.32091 -0.31921 -0.31082 -0.30620 -0.29549 -0.27148 -0.25750 -0.24744 -0.24318 -0.23711 -0.23458 -0.22204 -0.21304 -0.20723 -0.17302 -0.12784 -0.08194 -0.05861 -0.05438 -0.05020 -0.02444 -0.01684 0.01036 0.01856 0.04625 0.07468 0.08406 0.09099 0.09604 0.10243 0.10457 0.11422 0.12139 0.12759 0.13225 0.13348 0.13804 0.14198 0.14733 0.14798 0.15382 0.16066 0.16416 0.16667 0.17688 0.18639 0.19127 0.19770 0.20384 0.20976 0.21083 0.21513 0.22599 0.23120 0.23300 0.24973 0.25316 0.25668 0.25880 0.26285 0.27242 0.27513 0.28016 0.28457 0.28883 0.29296 0.29428 0.30109 0.30638 0.30705 0.32000 0.32312 0.32388 0.32694 0.33784 0.34110 0.34628 0.35004 0.35225 0.35601 0.35895 0.36513 0.36844 0.37013 0.37387 0.37774 0.38118 0.38700 0.38881 0.39308 0.39329 0.39732 0.40228 0.40675 0.41253 0.41456 0.41754 0.42488 0.43529 0.43970 0.44781 0.45566 0.46945 0.47928 0.48356 0.48818 0.49090 0.49768 0.49852 0.50019 0.51550 0.52362 0.53183 0.54141 0.55581 0.56419 0.57393 0.57781 0.58182 0.59999 0.60652 0.61228 0.61926 0.62327 0.63854 0.63991 0.64500 0.65318 0.67256 0.67918 0.68513 0.68744 0.70561 0.73065 0.74198 0.75258 0.77394 0.77843 0.79412 0.81862 0.83251 0.84274 0.85410 0.86691 0.87718 0.89925 0.90369 0.91442 0.93003 0.93929 0.94092 0.95814 0.96846 0.98906 0.99019 1.01437 1.01771 1.02709 1.03491 1.04250 1.04749 1.06085 1.06886 1.07044 1.08815 1.10057 1.12303 1.12986 1.16172 1.16239 1.17314 1.19337 1.20108 1.22143 1.22622 1.25359 1.25647 1.28249 1.29528 1.31865 1.33990 1.35154 1.40453 1.43117 1.45312 1.48572 1.55252 1.67675 1.74962 5.87277 5.90329 5.90761 8.80441 22.23930 22.28795 22.44133 22.50164 22.50978 22.55228 22.56833 22.57431 22.59272 22.60464 22.61017 22.64921 22.65533 22.67310 22.70756 22.72599 22.73082 22.75101 22.75808 22.78737 22.81047 31.49489 31.55376 41.54816 41.57932 217.70603 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 N N C C 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 -0.058144 -0.324586 -0.313295 -0.497434 -0.659644 0.076862 0.132667 0.289146 0.106528 0.296110 0.281734 -0.134460 -0.171985 0.412411 -0.663156 -0.391892 -0.389832 -0.856571 0.443036 -0.230985 -0.231379 -0.419877 -0.368801 -0.184007 -0.204144 -0.122239 0.278254 0.378432 0.292403 0.292662 0.238924 0.234499 0.247506 0.320131 0.390217 0.235804 0.235693 0.256086 0.272191 0.256451 0.254685 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C C -0.058144 -0.324586 -0.313295 -0.119002 0.050704 0.076862 0.132667 0.289146 0.106528 0.296110 0.281734 -0.134460 -0.171985 0.412411 -0.384902 -0.099489 -0.097170 -0.135642 0.443036 0.004820 0.004313 -0.163791 -0.096610 0.072443 0.050541 -0.122239 0.00000 1.93539053e-01 1.26790167e+00 1.13691382e-01 5.55645716e+02 -3.42650879e+01 3.28491288e+02 -8.24131894e+00 -1.34609898e+01 1.17609659e+02 -1.9225 0.0006 0.0012 0.0018 4.7625 7.5334 24.9403 34.6719 44.6798 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 24.9157 34.6542 44.6551 65.2721 84.8452 116.6140 125.7107 149.4841 157.0624 169.8188 200.7155 211.1708 220.6735 247.6800 274.6570 285.4202 316.1058 333.0249 364.1185 378.1988 386.9263 394.8171 410.8291 414.5200 425.8709 429.6888 436.5096 467.8487 477.4960 496.7168 500.5486 526.2819 564.9325 581.3177 613.8227 623.0195 642.5901 654.2351 671.9007 685.8735 711.1719 718.0303 731.6794 744.2397 801.2840 806.5531 814.0479 819.4756 830.6764 857.6512 866.8144 884.2596 901.5678 924.4656 933.6341 943.1137 951.0496 960.8074 982.9867 993.1571 996.5113 1012.8326 1028.1299 1036.2278 1047.4663 1073.9718 1087.0222 1112.3694 1121.9784 1152.7788 1170.2813 1183.6017 1194.0978 1248.4410 1252.6800 1271.5882 1295.4731 1308.0862 1330.1382 1346.5465 1362.9313 1370.0785 1382.4088 1396.7347 1403.2717 1406.9420 1424.5131 1448.2299 1461.2821 1468.8606 1471.5446 1481.0304 1498.1397 1520.3285 1530.2619 1565.0015 1571.4864 1591.3947 1599.9902 1608.7928 1617.7390 1638.7725 2918.4198 2962.2367 3032.3287 3093.9250 3133.2039 3144.9912 3150.8631 3150.9118 3158.9521 3165.3136 3171.0396 3172.5418 3174.5756 3182.5653 3628.4481 8.5446 6.1098 5.0194 5.2289 5.3200 5.0208 5.9834 5.5857 6.3302 6.8366 1.7740 2.3474 3.9508 5.2441 4.1068 4.7268 4.7233 5.7629 5.6460 5.3758 7.3651 5.6554 5.6455 3.6714 3.2791 8.1033 4.3287 5.7735 1.7222 4.8509 3.1853 2.7464 5.6179 5.9530 4.8665 6.5237 7.0662 6.0776 4.7760 4.3421 5.0138 4.6573 2.9173 4.3980 5.1210 1.8934 2.0104 1.5339 2.0042 2.8522 1.0980 5.4705 1.3677 1.3368 1.8054 3.6854 1.3294 1.3420 2.8703 3.9890 1.3878 1.3587 2.0346 1.8899 1.5382 2.7282 2.4447 1.3616 3.1573 1.8619 1.1154 1.1282 2.1343 2.1203 2.2955 2.2439 1.4837 1.7549 4.6934 4.1645 5.1007 5.0190 4.6017 1.5041 4.0142 4.1107 3.7122 2.7778 2.8879 2.1838 1.0452 1.9748 2.4790 6.9023 5.1947 2.2528 5.4176 2.8376 5.6746 6.1438 2.0706 5.3796 1.0857 1.0396 1.0970 1.0961 1.0863 1.0896 1.0901 1.0896 1.0906 1.0943 1.0961 1.0992 1.0972 1.0667 1.0861 0.0031 0.0043 0.0059 0.0131 0.0226 0.0402 0.0557 0.0735 0.0920 0.1162 0.0421 0.0617 0.1134 0.1895 0.1825 0.2269 0.2781 0.3766 0.4410 0.4530 0.6497 0.5194 0.5614 0.3717 0.3504 0.8815 0.4860 0.7446 0.2314 0.7052 0.4702 0.4482 1.0564 1.1853 1.0803 1.4919 1.7191 1.5327 1.2704 1.2035 1.4941 1.4147 0.9202 1.4352 1.9372 0.7257 0.7849 0.6069 0.8148 1.2361 0.4861 2.5202 0.6550 0.6731 0.9272 1.9313 0.7084 0.7299 1.6341 2.3182 0.8120 0.8212 1.2671 1.1957 0.9944 1.8540 1.7019 0.9926 2.3417 1.4578 0.9000 0.9312 1.7930 1.9471 2.1223 2.1377 1.4671 1.7692 4.8925 4.4490 5.5824 5.5508 5.1814 1.7289 4.6573 4.7942 4.4382 3.4326 3.6333 2.7760 1.3335 2.5522 3.2782 9.3998 7.1671 3.2510 7.8827 4.2341 8.5589 9.3688 3.1927 8.5120 5.4480 5.3746 5.9431 6.1821 6.2831 6.3496 6.3765 6.3738 6.4122 6.4597 6.4940 6.5186 6.5151 6.3655 8.4252 0.0471 0.8577 1.6475 3.8753 0.0578 0.4199 1.3203 0.7731 0.7615 2.4404 1.4662 0.5418 0.6624 0.9133 0.4984 0.2247 4.2801 5.2232 3.4285 8.3850 1.3145 4.0132 2.9181 2.3102 2.9705 25.9094 1.7028 25.7032 77.2507 1.3249 20.9763 53.2154 8.2924 1.7851 15.2224 0.5302 15.9685 2.0740 0.6998 0.8239 4.4847 2.5264 28.6008 6.1097 8.6740 43.1956 5.7104 30.6703 30.8124 0.2377 119.3092 12.0641 5.0996 107.4070 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