Gaussian 09 GINC-KIMIK2066 CBGUSER 000092418 EM64L-G09RevD.01 20-Jun-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 331.64589999999976 0 1 AuxInfo=1/0/N:18,22,13,14,15,16,19,20,21,8,23,9,10,11,12,17,24,1,7,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:37ClOOOO1N2N2CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s7s11;s9;s9;s10s13;s10s14;s3s6;s8;s11;s12;s7s17;s19;s1s20s22;s4s5s8;s8;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27750.inp" -scrdir="/scratch/" chk=000092418.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092418 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 35 16 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 19 20 20 21 22 22 23 8 9 10 17 24 37 24 11 17 12 21 18 24 25 13 14 15 16 12 19 20 15 26 16 27 28 29 21 30 31 32 22 33 23 34 35 23 36 1.72 1.4268 1.361 1.3827 1.3654 1.3579 0.9809 1.2243 1.3445 1.3452 1.3446 1.3453 1.5186 1.5143 1.0978 1.3948 1.3951 1.3842 1.3841 1.407 1.3929 1.3929 1.3949 1.0865 1.3948 1.0865 1.0859 1.086 1.3695 1.096 1.0952 1.0945 1.3938 1.0883 1.3937 1.0892 1.083 1.3869 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 24 11 12 2 2 2 18 18 24 2 2 13 3 3 15 6 6 12 7 7 11 9 9 15 9 9 16 10 10 13 10 10 14 3 3 6 8 8 8 30 30 31 11 11 22 12 12 23 7 7 17 19 19 23 1 1 20 4 4 5 2 3 4 6 7 8 8 8 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 9 17 37 17 21 18 24 25 24 25 25 13 14 14 15 16 16 12 19 19 11 20 20 15 26 26 16 27 27 13 28 28 14 29 29 6 21 21 30 31 32 31 32 32 22 33 33 23 34 34 17 35 35 23 36 36 20 22 22 5 8 8 117.0833 117.5435 111.8867 117.7547 117.7504 108.0073 108.4629 111.6494 111.2742 109.4455 108.0225 120.0215 119.9783 120.0002 119.2313 119.2115 121.5572 120.6618 120.2397 119.0985 120.6676 120.23 119.1024 119.9925 120.3206 119.6869 120.0007 120.8675 119.1293 119.2285 120.9622 119.8093 119.2209 120.9603 119.8185 117.8604 120.5517 121.5879 110.9085 110.5994 111.6642 106.9075 108.0263 108.5677 121.3437 119.8403 118.816 121.3452 119.0515 119.6033 121.5776 115.9395 122.4829 119.5548 119.3493 121.0959 120.2111 120.2334 119.5555 122.9673 112.2688 124.7566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 17 17 10 10 37 37 17 17 11 11 21 21 12 12 2 2 2 24 24 24 25 25 25 2 2 18 18 25 25 2 2 14 14 2 2 13 13 3 3 16 16 3 3 15 15 6 6 19 19 6 6 12 12 7 7 11 11 9 9 26 26 9 9 27 27 3 3 6 6 11 11 33 33 12 12 34 34 19 19 36 36 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 8 8 8 9 9 10 10 17 17 24 24 11 11 17 17 12 12 21 21 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 24 25 13 14 15 16 6 21 5 8 12 19 3 21 11 20 17 35 30 31 32 30 31 32 30 31 32 4 5 4 5 4 5 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 7 20 7 20 22 33 22 33 23 34 23 34 10 28 10 28 10 29 10 29 7 35 7 35 23 36 23 36 1 22 1 22 1 20 1 20 120.5103 -118.7757 0.1358 -119.995 59.979 90.0104 -89.9967 -0.008 179.9648 -0.3812 -179.4359 -0.0068 -179.9987 179.9792 0.0067 -0.0047 179.9947 0.0046 -179.9864 60.227 -58.2095 -179.2291 -58.7148 -177.1513 61.829 -178.0268 63.5367 -57.483 176.7821 -2.2527 -64.5491 116.4162 55.6079 -123.4269 179.9803 0.0059 0.0064 -179.968 -179.9647 0.6182 0.0092 -179.4079 -179.9787 0.0548 0.0287 -179.9379 179.9941 -0.1859 -0.0132 179.8068 0.0061 -179.9934 179.9981 -0.0014 179.9927 -0.0046 0.0007 -179.9966 -179.9993 0.0038 0.0002 -179.9968 -0.025 179.942 179.9496 -0.0835 -0.0059 -179.828 179.4212 -0.4009 -179.9774 0.013 -0.0057 179.9847 0.0012 -179.9974 179.9985 -0.0001 179.991 0.0017 -0.012 179.9987 -179.9917 -0.0024 0.0069 179.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12106 LenP2D= 38007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.55D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00297 0.00479 0.00565 0.01652 0.02068 0.02121 0.02138 0.02165 0.02175 0.02177 0.02177 0.02182 0.02187 0.02201 0.02209 0.02211 0.02216 0.02228 0.02249 0.02290 0.02363 0.02405 0.02451 0.02462 0.02496 0.02647 0.02688 0.03372 0.04522 0.05093 0.05796 0.05858 0.06180 0.08370 0.14079 0.15533 0.15604 0.15930 0.15997 0.16004 0.16005 0.16028 0.16091 0.16124 0.16204 0.16430 0.18268 0.19975 0.20547 0.21993 0.22461 0.23064 0.23324 0.23848 0.24046 0.24174 0.24628 0.24898 0.24979 0.24990 0.25223 0.25353 0.26369 0.29887 0.30707 0.31022 0.33844 0.34172 0.34270 0.34354 0.34809 0.34924 0.35022 0.35030 0.35224 0.35245 0.35304 0.35659 0.36528 0.39107 0.40935 0.41659 0.42681 0.43054 0.43306 0.44305 0.45382 0.46613 0.46770 0.46845 0.47405 0.48324 0.48451 0.49358 0.50460 0.51150 0.51385 0.51946 0.53235 0.56129 0.57810 0.59434 0.65924 0.95045 RFO step: Lambda=-3.55881257D-07. 1 2 3 0.00134648 0.00000604 0.00000000 0.00000066 0.00000013 0.00000013 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 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 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 3.44056 2.77271 2.66651 2.69691 2.61206 2.65551 1.88260 2.35034 2.63294 2.52705 2.64403 2.52345 2.90048 2.90881 2.09049 2.67748 2.67280 2.67536 2.66664 2.73397 2.69596 2.69265 2.65092 2.06633 2.67421 2.06778 2.06675 2.05860 2.74055 2.08339 2.08324 2.08597 2.64442 2.06700 2.63414 2.06505 2.06797 2.69241 2.06691 2.06438 2.22411 1.91429 2.03019 2.03875 1.85048 1.93487 1.92874 1.91672 1.93562 1.89747 2.00326 2.18229 2.09755 1.96618 2.20673 2.11023 2.11384 2.08953 2.07981 2.10927 2.07639 2.09753 2.09141 2.07575 2.11602 2.09778 2.12260 2.06279 2.09146 2.07853 2.11319 2.07793 2.09471 2.11055 2.16121 1.97622 2.14575 1.91961 1.90928 1.92840 1.90110 1.90543 1.89968 2.09982 2.07043 2.11293 2.06951 2.07390 2.13978 2.12858 2.07020 2.08441 2.08409 2.10858 2.09051 2.08484 2.06274 2.13560 2.14728 1.91812 2.21695 2.97410 -1.22968 0.87535 3.13120 -0.02394 3.12391 -0.02750 -0.00918 3.13369 -0.02434 3.07611 -0.00148 3.13989 -3.13999 0.00020 -0.00036 3.14132 -0.00093 3.14141 1.03869 -1.04868 -3.13971 -1.05262 -3.13998 1.05217 3.13296 1.04559 -1.04544 2.43087 -0.75392 -1.81323 1.28517 0.30740 -2.87740 3.12784 -0.01802 -0.00092 3.13640 -3.12565 0.02103 0.00172 -3.13479 3.13500 -0.00451 0.00261 -3.13690 -3.13285 0.00917 -0.00181 3.14021 0.00163 -3.14005 -3.13974 0.00177 3.14061 -0.00126 -0.00120 3.14011 3.14045 -0.00085 -0.00106 3.14083 -0.00122 3.13825 -3.13844 0.00103 -0.00035 3.14081 3.13633 -0.00570 3.14140 -0.00095 0.00107 -3.14128 -0.00005 -3.14158 -3.14136 0.00030 3.14119 -0.00023 -0.00071 3.14106 -3.14062 0.00080 0.00091 -3.14086 -0.00003 -0.00004 -0.00002 0.00016 -0.00018 -0.00001 0.00000 0.00000 0.00010 0.00006 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00011 -0.00007 0.00014 -0.00010 -0.00001 -0.00002 0.00000 -0.00009 0.00001 0.00015 0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 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0.00004 -0.00007 0.00003 0.00008 -0.00006 -0.00001 -0.00002 0.00013 -0.00010 0.00000 0.00001 -0.00002 -0.00064 -0.00028 -0.00053 0.00019 -0.00019 0.00239 0.00471 -0.00214 -0.00195 -0.00005 -0.00030 0.00006 -0.00006 0.00037 0.00017 0.00023 0.00010 -0.00001 -0.00004 -0.00074 -0.00091 -0.00069 -0.00098 -0.00116 -0.00093 -0.00084 -0.00102 -0.00079 -0.00094 -0.00120 -0.00065 -0.00091 -0.00075 -0.00101 -0.00001 -0.00005 0.00035 0.00031 0.00041 0.00031 0.00001 -0.00010 0.00172 0.00152 -0.00046 -0.00066 -0.00169 -0.00112 0.00081 0.00138 -0.00026 -0.00013 -0.00015 -0.00002 0.00019 0.00010 0.00008 -0.00001 0.00011 0.00007 -0.00001 -0.00005 -0.00012 0.00008 -0.00009 0.00012 -0.00058 -0.00115 -0.00048 -0.00105 -0.00039 -0.00036 -0.00020 -0.00017 -0.00010 -0.00018 -0.00001 -0.00008 -0.00002 -0.00001 0.00003 0.00003 0.00007 0.00007 0.00015 0.00014 3.44040 2.77266 2.66643 2.69737 2.61166 2.65544 1.88260 2.35037 2.63318 2.52719 2.64408 2.52343 2.90035 2.90891 2.09055 2.67777 2.67264 2.67565 2.66643 2.73398 2.69591 2.69264 2.65068 2.06636 2.67455 2.06780 2.06677 2.05858 2.74070 2.08341 2.08327 2.08600 2.64448 2.06700 2.63423 2.06506 2.06797 2.69240 2.06692 2.06429 2.22423 1.91447 2.03011 2.03873 1.85058 1.93492 1.92865 1.91694 1.93552 1.89729 2.00320 2.18248 2.09742 1.96597 2.20695 2.11024 2.11385 2.08954 2.07980 2.10932 2.07631 2.09756 2.09144 2.07573 2.11601 2.09795 2.12263 2.06260 2.09152 2.07863 2.11304 2.07780 2.09450 2.11089 2.16117 1.97626 2.14575 1.91985 1.90935 1.92831 1.90109 1.90540 1.89950 2.09981 2.07054 2.11284 2.06954 2.07391 2.13974 2.12862 2.07013 2.08444 2.08417 2.10852 2.09050 2.08482 2.06287 2.13550 2.14727 1.91814 2.21693 2.97346 -1.22996 0.87483 3.13139 -0.02413 3.12630 -0.02279 -0.01132 3.13174 -0.02439 3.07581 -0.00143 3.13983 -3.13962 0.00037 -0.00013 3.14142 -0.00094 3.14138 1.03795 -1.04959 -3.14039 -1.05360 -3.14114 1.05124 3.13211 1.04457 -1.04623 2.42993 -0.75512 -1.81388 1.28425 0.30665 -2.87840 3.12782 -0.01807 -0.00058 3.13671 -3.12524 0.02133 0.00172 -3.13489 3.13672 -0.00300 0.00215 -3.13756 -3.13454 0.00805 -0.00100 3.14159 0.00137 -3.14018 -3.13989 0.00175 3.14080 -0.00116 -0.00112 3.14010 3.14056 -0.00077 -0.00107 3.14078 -0.00134 3.13833 -3.13853 0.00115 -0.00093 3.13966 3.13586 -0.00674 3.14101 -0.00131 0.00087 -3.14145 -0.00015 3.14143 -3.14137 0.00021 3.14117 -0.00024 -0.00069 3.14109 -3.14055 0.00087 0.00106 -3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000032 0.005983 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.115809e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 19 20 20 21 22 22 23 8 9 10 17 24 37 24 11 17 12 21 18 24 25 13 14 15 16 12 19 20 15 26 16 27 28 29 21 30 31 32 22 33 23 34 35 23 36 1.8207 1.4673 1.4111 1.4271 1.3822 1.4052 0.9962 1.2437 1.3933 1.3373 1.3992 1.3354 1.5349 1.5393 1.1062 1.4169 1.4144 1.4157 1.4111 1.4468 1.4266 1.4249 1.4028 1.0935 1.4151 1.0942 1.0937 1.0894 1.4502 1.1025 1.1024 1.1038 1.3994 1.0938 1.3939 1.0928 1.0943 1.4248 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 10 24 11 12 2 2 2 18 18 24 2 2 13 3 3 15 6 6 12 7 7 11 9 9 15 9 9 16 10 10 13 10 10 14 3 3 6 8 8 8 30 30 31 11 11 22 12 12 23 7 7 17 19 19 23 1 1 20 4 4 5 2 3 4 6 7 8 8 8 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 9 17 37 17 21 18 24 25 24 25 25 13 14 14 15 16 16 12 19 19 11 20 20 15 26 26 16 27 27 13 28 28 14 29 29 6 21 21 30 31 32 31 32 32 22 33 33 23 34 34 17 35 35 23 36 36 20 22 22 5 8 8 118.2802 127.432 109.6808 116.3214 116.8116 106.0249 110.8598 110.5089 109.8198 110.9029 108.7172 114.7782 125.0363 120.181 112.6539 126.4366 120.9071 121.1141 119.7215 119.1645 120.852 118.9682 120.1798 119.8288 118.9316 121.2391 120.1941 121.616 118.1892 119.832 119.0913 121.0766 119.0567 120.0179 120.9253 123.8283 113.2292 122.9425 109.9858 109.3937 110.4892 108.9248 109.1733 108.8435 120.3108 118.6272 121.062 118.574 118.8257 122.6003 121.9584 118.6136 119.428 119.4097 120.8127 119.7776 119.4525 118.1864 122.3611 123.0299 109.9004 127.0218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 8 8 17 17 10 10 37 37 17 17 11 11 21 21 12 12 2 2 2 24 24 24 25 25 25 2 2 18 18 25 25 2 2 14 14 2 2 13 13 3 3 16 16 3 3 15 15 6 6 19 19 6 6 12 12 7 7 11 11 9 9 26 26 9 9 27 27 3 3 6 6 11 11 33 33 12 12 34 34 19 19 36 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 8 8 8 9 9 10 10 17 17 24 24 11 11 17 17 12 12 21 21 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 24 25 13 14 15 16 6 21 5 8 12 19 3 21 11 20 17 35 30 31 32 30 31 32 30 31 32 4 5 4 5 4 5 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 7 20 7 20 22 33 22 33 23 34 23 34 10 28 10 28 10 29 10 29 7 35 7 35 23 36 23 36 1 22 1 22 1 20 1 170.4036 -70.4554 50.1541 179.4047 -1.3714 178.9866 -1.5758 -0.526 179.5471 -1.3948 176.2482 -0.085 179.9022 -179.9084 0.0115 -0.0204 179.9845 -0.0534 179.9897 59.5125 -60.0849 -179.8919 -60.3105 -179.9079 60.285 179.5053 59.9079 -59.8991 139.2789 -43.1963 -103.8903 73.6346 17.6125 -164.8627 179.212 -1.0326 -0.0529 179.7025 -179.0865 1.2047 0.0983 -179.6104 179.6223 -0.2585 0.1496 -179.7312 -179.499 0.5257 -0.1039 179.9208 0.0936 -179.9113 -179.8936 0.1014 179.9436 -0.0723 -0.069 179.9151 179.9345 -0.0485 -0.0606 179.9564 -0.0698 179.8086 -179.8194 0.059 -0.0201 179.955 179.6985 -0.3263 179.9892 -0.0542 0.0616 -179.9819 -0.0028 180.0007 -179.9865 0.017 179.9767 -0.013 -0.0409 179.9693 -179.9443 0.0456 0.0523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.64589999999976 AuxInfo=1/0/N:18,22,13,14,15,16,19,20,21,8,23,9,10,11,12,17,24,1,7,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:37ClOOOO1N2N2CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s7s11;s9;s9;s10s13;s10s14;s3s6;s8;s11;s12;s7s17;s19;s1s20s22;s4s5s8;s8;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.032991 0.000000 7.956223 5.511736 0.000000 12.027741 3.600035 8.141781 0.000000 12.806904 2.687006 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74382 1.22404 0.97439 1.00985 1.08936 0.92151 1.78999 1.79661 1.80230 0.22774 0.22728 0.22752 0.76808 0.85154 0.91601 0.66105 0.79714 0.95766 1.13217 0.85952 0.93271 0.89911 1.12537 1.02829 1.33407 0.30275 0.19961 0.44611 1.13216 0.85948 0.93542 0.89396 0.98808 1.20361 1.30201 0.13756 0.36607 0.45405 1.13227 0.85946 0.94976 0.86690 1.18617 1.14126 1.15433 0.40038 0.34089 0.37140 1.13251 0.85916 0.97883 0.83704 1.10083 1.15637 1.13272 0.32041 0.30359 0.37126 1.15963 0.83032 0.87898 0.74335 1.13424 0.96435 0.86857 0.22967 -0.08994 0.28605 1.15975 0.83025 0.89124 0.75214 1.13694 0.97956 0.81408 0.20640 -0.05624 0.26661 1.17434 0.81402 0.74912 0.54563 0.94694 0.74402 0.90419 0.12115 0.00628 0.06575 1.17436 0.81397 0.77419 0.28101 0.77881 0.83659 0.95997 0.01162 0.13068 -0.11526 1.17432 0.81392 0.77545 0.29090 0.77817 0.83667 0.96740 -0.01873 0.11822 -0.16600 1.17425 0.81388 0.77389 0.29263 0.89712 0.94433 0.80509 0.13130 -0.08292 0.19775 1.17422 0.81389 0.77217 0.27591 0.95054 0.89028 0.81537 -0.02569 -0.00220 0.21054 1.17433 0.81405 0.75210 0.53074 0.88793 0.81385 0.93965 0.08584 0.19979 0.16862 1.17431 0.81404 0.75076 0.52674 0.90499 0.81739 0.92683 0.10595 0.22967 0.10611 1.17433 0.81405 0.75368 0.52005 0.90479 0.80985 0.93039 0.11701 0.21712 0.09951 1.17433 0.81403 0.75256 0.52733 0.89739 0.80398 0.94361 0.09789 0.19325 0.14873 1.17432 0.81412 0.78667 0.22219 0.87125 0.87748 0.82739 0.04186 0.05004 0.19047 1.17419 0.81427 0.72807 0.69057 0.94059 0.91904 0.87621 0.22676 0.18679 0.14445 1.17434 0.81399 0.75584 0.53945 0.94957 0.91982 0.76710 0.12872 0.04859 0.22087 1.17432 0.81396 0.75203 0.54656 0.95562 0.90976 0.77662 0.18352 -0.03017 0.19978 1.17428 0.81411 0.76556 0.49068 0.88544 0.97121 0.78657 0.16912 0.17607 0.20307 1.17436 0.81404 0.75604 0.51121 0.90921 0.95645 0.76710 -0.08250 0.16885 0.21832 1.17435 0.81397 0.75315 0.61409 0.85733 0.91448 0.83905 -0.04084 0.00447 0.24877 1.17458 0.81391 0.81259 0.19600 0.84605 0.80226 0.81931 0.14479 0.07905 0.16155 0.51413 0.23957 0.51523 0.22871 0.51709 0.23130 0.51606 0.23096 0.51617 0.23273 0.51041 0.25022 0.51154 0.25168 0.50996 0.25318 0.51404 0.22097 0.51039 0.20823 0.51604 0.21007 0.51504 0.22129 0.47580 0.13694 -0.8743 -3.5792 0.1375 3.6870 -161.7855 -140.1417 -135.2544 18.1954 3.4671 2.4828 -16.0583 5.5855 10.4728 18.1954 3.4671 2.4828 -158.3166 55.9427 -10.6038 -58.6042 -81.6113 -20.8117 -75.6733 25.1341 -0.8977 -21.3756 -14361.2555 -2844.7324 -621.2164 1117.4405 190.3545 380.0173 14.8275 65.7592 56.2631 -2693.8063 -2283.2491 -557.0542 172.4364 70.4235 194.1393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.64589999999976 AuxInfo=1/0/N:18,22,13,14,15,16,19,20,21,8,23,9,10,11,12,17,24,1,7,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:37ClOOOO1N2N2CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s7s11;s9;s9;s10s13;s10s14;s3s6;s8;s11;s12;s7s17;s19;s1s20s22;s4s5s8;s8;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.575280 0.000000 8.126886 5.633574 0.000000 12.047889 3.581025 7.202623 0.000000 12.956995 2.963181 7.019962 2.329576 0.000000 6.032497 6.719987 2.399354 7.149041 7.597423 0.000000 5.215050 9.104721 3.616225 9.948024 10.111524 2.884261 0.000000 12.782780 1.467255 6.565780 2.411760 2.494345 7.214123 9.832020 0.000000 11.295155 1.411059 4.231581 3.962137 3.538103 5.365062 7.695348 2.470982 0.000000 9.014462 4.219143 1.427143 5.917659 5.718248 2.994249 4.926846 5.143256 2.811840 0.000000 4.639352 8.053931 3.628937 8.157886 8.765708 1.393293 2.475257 8.451528 6.722221 4.380285 0.000000 4.107527 9.156150 4.106643 9.516757 9.959768 2.473380 1.399162 9.687366 7.777468 5.185742 1.446752 0.000000 11.421180 2.382102 3.676114 5.329971 4.550157 5.388714 7.288586 3.733488 1.416863 2.438872 6.781968 7.623554 0.000000 10.076862 2.506614 3.790534 3.570104 3.808218 4.316619 6.914821 2.921436 1.414387 2.435894 5.602412 6.785837 2.454168 0.000000 10.359999 3.682767 2.365899 6.167897 5.546834 4.376030 5.974069 4.908120 2.439806 1.415740 5.746390 6.430826 1.402805 2.825698 0.000000 8.843249 3.778630 2.533815 4.740338 4.968145 2.944903 5.500270 4.335849 2.452828 1.411123 4.278440 5.398949 2.838406 1.415131 2.459248 0.000000 6.746654 6.669022 1.382243 7.703644 7.802967 1.337257 2.436479 7.416369 5.260461 2.519002 2.319875 2.734134 4.932547 4.511254 3.699999 3.105789 0.000000 14.289153 2.398339 7.934520 3.344910 3.186085 8.712836 11.288223 1.534866 3.726459 6.508444 9.961080 11.184893 4.761612 4.409073 6.072768 5.813700 8.860780 0.000000 4.099510 8.522306 4.834289 8.050562 8.977467 2.438757 3.763550 8.683701 7.291905 5.320807 1.426640 2.477910 7.598278 6.016522 6.732558 4.865681 3.632759 10.190061 0.000000 2.784532 10.486950 5.531363 10.592720 11.164885 3.767045 2.432923 10.935624 9.126221 6.591571 2.489189 1.424890 9.030379 8.067764 7.853007 6.711075 4.158575 12.443213 2.858330 0.000000 6.401569 7.964492 2.365383 9.133581 9.125140 2.449625 1.335352 8.799548 6.554719 3.747344 2.743870 2.329444 6.034883 5.918479 4.689495 4.528420 1.450238 10.217372 4.169439 3.631878 0.000000 2.792002 9.913825 6.064424 9.278673 10.276511 3.717545 4.237570 10.034663 8.690838 6.671579 2.451255 2.838455 8.982648 7.407813 8.075118 6.264364 4.771107 11.534807 1.399367 2.469620 4.991226 0.000000 1.820665 10.794934 6.332000 10.462531 11.279908 4.212297 3.696307 11.062675 9.497348 7.194164 2.819026 2.423493 9.600994 8.306120 8.543764 7.044744 4.957182 12.573720 2.438493 1.393929 4.752936 1.424760 0.000000 12.544091 2.476012 6.791828 1.405236 1.243749 7.203900 9.867383 1.539274 3.101693 5.430534 8.362923 9.631741 4.364737 3.195725 5.381528 4.497794 7.518658 2.515413 8.491187 10.821920 8.910264 9.799150 10.869783 0.000000 12.224517 2.124603 6.452899 2.415325 3.328467 6.838857 9.542387 1.106238 2.708352 5.070639 8.009936 9.295223 4.049773 2.747776 5.056525 4.100602 7.172356 2.188873 8.138030 10.492353 8.585453 9.460575 10.538765 2.164711 0.000000 12.452628 2.557925 4.546212 5.895776 4.823511 6.424821 8.152748 4.023033 2.168438 3.439462 7.815490 8.588831 1.093457 3.436558 2.180484 3.931659 5.867275 4.738930 8.673569 10.006309 6.859888 10.052620 10.632059 4.763385 4.512555 0.000000 10.153092 2.807087 4.683249 2.701344 3.548289 4.745015 7.516537 2.632939 2.195553 3.417840 5.896358 7.199311 3.455807 1.094223 3.919701 2.159367 5.199295 4.145567 6.054023 8.384973 6.643163 7.402234 8.444753 2.708609 2.229480 4.351926 0.000000 10.645702 4.560221 2.523184 7.223676 6.438814 4.839587 5.913953 5.876154 3.439637 2.169352 6.136262 6.594890 2.178961 3.919150 1.093679 3.440164 3.899485 6.937261 7.268639 8.014125 4.581789 8.550259 8.854428 6.372154 6.077232 2.534424 5.012979 0.000000 7.893782 4.682678 2.811221 4.960192 5.531397 2.253322 5.061017 5.005070 3.445126 2.171644 3.447320 4.711146 3.927699 2.184907 3.443372 1.089363 2.864536 6.518031 3.851659 5.930978 4.307302 5.249094 6.121607 5.007628 4.621817 5.021000 2.492057 4.332402 0.000000 14.876019 2.635689 8.231502 3.843484 2.981241 9.192691 11.672193 2.174397 4.019688 6.818394 10.477242 11.651990 4.865801 4.889282 6.229663 6.261640 9.239725 1.102483 10.784896 12.942826 10.552668 12.145094 13.138463 2.758002 3.098738 4.664802 4.759736 7.007316 7.041489 0.000000 14.572233 2.631520 8.044978 4.239670 4.187643 8.940706 11.436638 2.166753 3.920153 6.643468 10.207320 11.390693 4.795584 4.714390 6.111644 6.061199 9.018383 1.102405 10.493273 12.667427 10.338253 11.844103 12.844906 3.472753 2.518238 4.668337 4.570857 6.908476 6.813311 1.794193 0.000000 14.637269 3.374318 8.734624 3.195771 3.515570 9.284036 11.964691 2.181830 4.604528 7.312555 10.463926 11.751655 5.752088 5.056696 7.013289 6.467712 9.562571 1.103849 10.553139 12.952697 10.957669 11.855046 12.973335 2.765999 2.535526 5.808465 4.575187 7.926640 7.045050 1.798145 1.794394 0.000000 4.967816 7.902465 4.977665 7.132757 8.238813 2.653261 4.643894 7.914371 6.765891 5.165215 2.174165 3.463602 7.261048 5.414489 6.571995 4.437244 3.980026 9.403774 1.093810 3.952059 4.816642 2.175814 3.440599 7.683373 7.321504 8.352982 5.288454 7.250502 3.357735 10.040148 9.743315 9.690772 0.000000 2.953692 11.326495 6.121875 11.596381 12.065394 4.643151 2.642912 11.855318 9.942992 7.303448 3.471712 2.173928 9.730240 8.958384 8.483184 7.572752 4.799071 13.355192 3.950968 1.092777 3.969731 3.471084 2.185997 11.765194 11.443804 10.659520 9.344649 8.520664 6.865689 13.823564 13.554593 13.906480 5.044616 0.000000 7.305675 8.136366 2.552847 9.668701 9.440139 3.417453 2.092927 9.115952 6.750503 3.973006 3.837223 3.329300 6.012195 6.330124 4.613963 5.012634 2.204594 10.467467 5.263276 4.521494 1.094321 6.064750 5.735185 9.298439 8.991248 6.703198 7.170610 4.253001 5.003100 10.726362 10.537889 11.284617 5.887330 4.669230 0.000000 2.902894 10.426415 6.997519 9.446527 10.628821 4.608617 5.330897 10.403388 9.278919 7.476539 3.448720 3.931901 9.701774 7.936924 8.891150 6.911040 5.753362 11.878717 2.173145 3.448092 6.065478 1.093760 2.184973 10.107570 9.775779 10.786690 7.789426 9.441736 5.848586 12.531599 12.220395 12.103912 2.523996 4.362864 7.145116 0.000000 12.089321 4.354601 7.621610 0.996229 2.421070 7.439952 10.202247 3.288328 4.659418 6.408372 8.370191 9.721793 5.961777 4.201574 6.722631 5.233765 8.044220 4.128634 8.192535 10.741491 9.446312 9.362148 10.557879 1.977398 3.403151 6.536656 3.363753 7.757742 5.355602 4.458794 5.101498 3.909723 7.270744 11.747267 10.011031 9.479951 0.000000 0.4825396 0.0721953 0.0643808 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 11649 LenP2D= 36487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.36D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1524.19785192981 -1524.20014517164 -0.002293241830 -1524.45701335135 -0.256868179712 -1524.17007247608 0.286940875273 -1524.55989131061 -0.389818834529 -1524.58413661383 -0.024245303215 -1524.58773639711 -0.003599783283 -1524.58798307732 -0.000246680211 -1524.58800253586 -0.000019458540 -1524.58800668213 -0.000004146267 -1524.58799275088 0.000013931248 -1524.58799720423 -0.000004453354 -1524.58799362815 0.000003576082 -1524.58799798567 -0.000004357526 -1524.58799812399 -0.000000138318 -1524.58799812600 -0.000000002008 -1524.58799812617 -0.000000000172 -1524.58799812621 -0.000000000034 -1524.58799812619 0.000000000017 -1524.58799813 19 1.520299768220e+03 -7.559570858226e+03 2.524355295212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.43978445e-01 -1.40815524e+00 5.40857537e-02 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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035533394 -0.026040855 0.000132753 -0.024605516 0.003917554 0.019991738 0.019313134 0.031626954 -0.007017911 0.009159931 -0.031350705 0.000104492 -0.021922522 0.027067472 -0.012535529 -0.027094137 0.015876031 0.000491189 0.008330646 0.036966468 -0.006707760 -0.003283468 -0.015998160 -0.001256920 0.015201220 0.006917315 -0.006912421 -0.009929812 -0.004866247 0.001899287 -0.007966915 -0.006271986 0.001819318 0.009337146 -0.010465736 0.000636102 -0.002251800 0.003065643 0.013829604 0.002609058 -0.000025811 -0.013965212 -0.002403014 0.003402070 0.013481731 -0.005093049 -0.002919719 -0.013861354 -0.035397065 -0.040273340 0.010217686 -0.004130595 -0.008400474 0.009016459 -0.006376143 -0.031498075 0.005605964 0.031655498 -0.012267936 -0.001566369 0.049250579 0.023664691 -0.009135518 -0.028005939 -0.011292566 0.004856160 -0.007348129 0.037245060 -0.005019264 0.010700901 0.006268579 0.007591336 0.006849640 -0.001186860 -0.003217476 -0.004059025 -0.001417123 0.004092723 -0.005205922 -0.001553899 -0.003387861 0.004686179 0.002073132 0.003100432 0.003906162 0.001284640 -0.004513644 -0.004647386 0.002815959 0.000774103 0.005613648 0.000934573 0.001897771 -0.000175908 -0.005634519 -0.002497470 -0.004672505 0.001286738 0.000344598 0.002362722 0.003422936 -0.000811359 -0.001877808 0.008065246 -0.001040901 0.000637198 -0.005372839 0.000783832 -0.008700396 0.000935789 -0.007220309 0.049250579 0.014324868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1524.62767713346 -1524.62775223509 -0.000075101637 -1524.62774985188 0.000002383212 -1524.62775297251 -0.000003120632 -1524.62775304044 -0.000000067926 -1524.62775307974 -0.000000039302 -1524.62775308188 -0.000000002138 -1524.62775308200 -0.000000000117 -1524.62775308203 -0.000000000032 -1524.62775308207 -0.000000000046 -1524.62775308 10 1.518449559679e+03 -7.437871682881e+03 2.464627787773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713445 -18.831828 -18.831443 -18.806542 -18.787645 -14.033480 -14.029043 -10.054922 -10.024557 -9.992687 -9.984026 -9.979397 -9.975306 -9.972024 -9.967490 -9.965963 -9.940930 -9.934479 -9.934328 -9.920772 -9.919662 -9.917159 -9.916928 -9.910803 -9.192440 -7.018275 -7.004489 -7.004029 -1.036788 -1.017960 -0.983696 -0.957379 -0.918774 -0.856266 -0.821981 -0.794088 -0.771453 -0.741281 -0.715401 -0.704944 -0.692865 -0.675847 -0.632680 -0.631176 -0.609059 -0.583750 -0.573607 -0.564391 -0.537861 -0.518546 -0.511704 -0.492205 -0.486298 -0.483615 -0.454894 -0.447419 -0.432094 -0.428070 -0.427075 -0.421770 -0.417292 -0.408214 -0.406508 -0.389502 -0.387945 -0.386149 -0.372815 -0.366594 -0.361245 -0.359585 -0.354911 -0.352855 -0.346171 -0.340262 -0.335094 -0.321667 -0.313715 -0.300641 -0.297217 -0.294380 -0.278944 -0.273264 -0.265264 -0.251841 -0.247869 -0.240831 -0.229759 -0.219527 -0.196594 -0.114127 -0.077284 -0.072888 -0.050988 -0.047682 -0.030308 -0.024663 0.017035 0.017561 0.048427 0.053637 0.089609 0.091527 0.094609 0.099075 0.101486 0.109563 0.118466 0.119306 0.126764 0.130458 0.137050 0.142201 0.145296 0.148818 0.153069 0.156238 0.166838 0.167584 0.175898 0.185859 0.194707 0.205462 0.206453 0.223277 0.229453 0.232825 0.236198 0.240952 0.250323 0.256819 0.266401 0.267402 0.275821 0.279110 0.283496 0.290957 0.301352 0.304701 0.306028 0.310918 0.318198 0.322578 0.324575 0.329550 0.337234 0.340342 0.342822 0.346135 0.353732 0.358397 0.359475 0.361520 0.366635 0.378299 0.379422 0.386187 0.387165 0.394929 0.403012 0.405485 0.410408 0.417064 0.419069 0.422199 0.432018 0.437856 0.445732 0.452157 0.456581 0.460773 0.472482 0.475807 0.499909 0.503551 0.518712 0.520860 0.527079 0.535278 0.561572 0.573766 0.578498 0.590035 0.593424 0.607376 0.620236 0.630077 0.631288 0.642203 0.644863 0.656294 0.668281 0.680971 0.696274 0.707508 0.711110 0.718886 0.743347 0.766137 0.771221 0.773059 0.791968 0.798934 0.812605 0.823539 0.826696 0.840911 0.851506 0.876675 0.890457 0.902353 0.908856 0.916737 0.924308 0.940909 0.948011 0.958566 0.972511 0.981645 0.986834 1.005712 1.016171 1.041805 1.062108 1.079032 1.085189 1.092886 1.113897 1.117910 1.154447 1.168068 1.187740 1.208309 1.228316 1.279415 1.282873 1.287626 1.316056 1.373816 1.421622 1.444736 1.497518 1.534800 1.605211 1.697541 1.734921 1.833514 5.864955 5.898253 5.900087 8.796126 22.243744 22.274156 22.375163 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0.72589 0.71273 0.84702 0.94120 0.93343 0.12095 0.21805 0.22480 1.17438 0.81403 0.75578 0.55145 0.93610 0.90589 0.77261 0.09620 0.10588 0.21115 1.17436 0.81400 0.75366 0.55632 0.93453 0.91031 0.77873 0.15995 0.02297 0.18644 1.17439 0.81411 0.77130 0.52297 0.86395 0.95218 0.77602 0.15775 0.18933 0.20282 1.17440 0.81409 0.75650 0.52825 0.89853 0.93320 0.77782 -0.05465 0.14667 0.22116 1.17450 0.81398 0.75058 0.65510 0.78440 0.92350 0.82647 -0.04193 -0.00912 0.22690 1.17470 0.81389 0.81295 0.24904 0.71954 0.77492 0.92361 0.16874 0.08463 0.10767 0.51213 0.24277 0.51095 0.23055 0.51416 0.22538 0.51139 0.22680 0.50552 0.18187 0.50599 0.24269 0.50714 0.24814 0.50736 0.26936 0.51109 0.22899 0.50643 0.20661 0.51095 0.21943 0.51059 0.22747 0.47098 0.14538 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 Cl O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.042676 -0.266022 -0.288992 -0.423007 -0.192645 -0.061233 0.002523 -0.067552 0.374491 0.325398 0.119512 0.093240 -0.363037 -0.341011 -0.383642 -0.317244 0.194172 -0.712546 -0.323484 -0.291271 -0.424826 -0.195988 -0.104361 0.170302 0.245102 0.258494 0.260468 0.261814 0.312601 0.251322 0.244726 0.223289 0.259913 0.286962 0.269629 0.261941 0.383640 0.00000 -1.03776745e+00 -1.17299302e+00 2.24401532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6377 -2.9815 0.5704 4.0214 -155.6662 -132.7648 -145.8352 11.3664 -4.4324 7.8704 -10.9108 11.9906 -1.0798 11.3664 -4.4324 7.8704 -378.2576 72.8259 14.6713 -96.3969 -39.9280 62.7230 -81.3590 9.3258 -2.9700 -19.7493 -17609.4018 -2027.7653 -927.2292 805.9739 680.1722 154.1516 -309.4635 882.6340 -393.9405 -3117.9792 -3062.6405 -444.1462 -83.7002 300.0770 165.6794 0 -1524.6277531 3.957E-9 6.725E-5 -8.1119465,8.9147541,-0.8028076,8.450633,-3.2953845,5.8514321 C01 [X(C17H13Cl1N2O4)] -1.0377675 -1.172993 0.2244015 @ -0.000025405 0.000020189 0.000005534 0.000010762 -0.000009499 0.000002439 0.000301926 -0.000040678 0.000036533 -0.000014729 0.000029800 -0.000012571 -0.000014969 -0.000004462 -0.000004545 -0.000104162 -0.000033805 -0.000000836 0.000004052 0.000025672 -0.000004517 -0.000047144 0.000053258 0.000025693 -0.000031999 -0.000197926 -0.000072924 -0.000070886 -0.000215662 -0.000215730 0.000110169 -0.000043641 -0.000022971 -0.000021271 -0.000026813 0.000012831 0.000127810 0.000124309 0.000042526 -0.000201647 0.000089977 0.000072610 -0.000166820 0.000031723 0.000072408 0.000132220 0.000045453 -0.000013919 -0.000189855 0.000138555 0.000044168 0.000049009 0.000017942 -0.000010189 -0.000037819 0.000034295 0.000004119 -0.000007197 0.000035601 0.000014192 0.000039846 0.000024295 -0.000005128 0.000014198 0.000018628 -0.000001506 0.000045410 -0.000059927 -0.000029965 0.000061990 -0.000020904 -0.000008342 0.000008910 -0.000006453 0.000000164 -0.000002872 0.000000987 0.000013684 0.000017237 -0.000003872 -0.000018179 -0.000012861 0.000006618 0.000005372 0.000039953 0.000018497 0.000056034 -0.000013769 0.000001446 0.000008175 -0.000012255 -0.000019361 0.000007722 -0.000006153 -0.000008611 0.000003177 0.000009016 -0.000009295 -0.000005429 0.000002452 0.000000015 -0.000000655 0.000006063 0.000003492 -0.000001252 -0.000000611 -0.000002896 0.000002823 0.000001401 -0.000016948 -0.000001546 331.64589999999976 AuxInfo=1/0/N:18,22,13,14,15,16,19,20,21,8,23,9,10,11,12,17,24,1,7,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:37ClOOOO1N2N2CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s7s11;s9;s9;s10s13;s10s14;s3s6;s8;s11;s12;s7s17;s19;s1s20s22;s4s5s8;s8;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000092418 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H13ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.64589999999976 0 1 AuxInfo=1/0/N:18,22,13,14,15,16,19,20,21,8,23,9,10,11,12,17,24,1,7,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:37ClOOOO1N2N2CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s7s11;s9;s9;s10s13;s10s14;s3s6;s8;s11;s12;s7s17;s19;s1s20s22;s4s5s8;s8;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29378.inp" -scrdir="/scratch/" chk=000092418-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092418 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 35 16 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000329 0.000072 0.080238 0.024609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.500387e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1930.1666001869 274 640 274 89 89 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 37 37 37 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 0 331.64589999999976 AuxInfo=1/0/N:18,22,13,14,15,16,19,20,21,8,23,9,10,11,12,17,24,1,7,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:37ClOOOO1N2N2CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s7s11;s9;s9;s10s13;s10s14;s3s6;s8;s11;s12;s7s17;s19;s1s20s22;s4s5s8;s8;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.575279 0.000000 8.126886 5.633574 0.000000 12.047889 3.581024 7.202623 0.000000 12.956994 2.963181 7.019962 2.329576 0.000000 6.032496 6.719988 2.399354 7.149041 7.597424 0.000000 5.215049 9.104721 3.616225 9.948024 10.111524 2.884261 0.000000 12.782780 1.467256 6.565780 2.411760 2.494344 7.214124 9.832021 0.000000 11.295154 1.411059 4.231580 3.962137 3.538103 5.365062 7.695348 2.470982 0.000000 9.014461 4.219143 1.427143 5.917658 5.718248 2.994250 4.926846 5.143256 2.811840 0.000000 4.639352 8.053931 3.628937 8.157886 8.765707 1.393293 2.475257 8.451528 6.722220 4.380285 0.000000 4.107527 9.156150 4.106643 9.516757 9.959768 2.473380 1.399162 9.687367 7.777467 5.185742 1.446753 0.000000 11.421180 2.382102 3.676114 5.329970 4.550157 5.388714 7.288586 3.733488 1.416863 2.438871 6.781968 7.623554 0.000000 10.076861 2.506615 3.790534 3.570104 3.808218 4.316619 6.914821 2.921437 1.414387 2.435894 5.602412 6.785837 2.454168 0.000000 10.359998 3.682768 2.365899 6.167897 5.546834 4.376030 5.974069 4.908120 2.439806 1.415740 5.746390 6.430825 1.402805 2.825699 0.000000 8.843248 3.778630 2.533815 4.740338 4.968145 2.944903 5.500270 4.335850 2.452828 1.411123 4.278440 5.398948 2.838406 1.415131 2.459249 0.000000 6.746654 6.669021 1.382243 7.703644 7.802966 1.337257 2.436480 7.416368 5.260460 2.519002 2.319875 2.734134 4.932546 4.511253 3.699999 3.105788 0.000000 14.289153 2.398339 7.934520 3.344910 3.186085 8.712837 11.288224 1.534866 3.726460 6.508445 9.961080 11.184894 4.761613 4.409074 6.072769 5.813701 8.860780 0.000000 4.099509 8.522306 4.834289 8.050562 8.977467 2.438757 3.763550 8.683702 7.291904 5.320808 1.426641 2.477911 7.598278 6.016522 6.732558 4.865681 3.632759 10.190062 0.000000 2.784531 10.486951 5.531363 10.592720 11.164886 3.767045 2.432923 10.935625 9.126221 6.591572 2.489190 1.424890 9.030379 8.067764 7.853007 6.711075 4.158576 12.443214 2.858330 0.000000 6.401569 7.964492 2.365383 9.133581 9.125140 2.449625 1.335352 8.799548 6.554719 3.747344 2.743870 2.329444 6.034883 5.918479 4.689494 4.528420 1.450238 10.217372 4.169439 3.631878 0.000000 2.792002 9.913825 6.064425 9.278673 10.276511 3.717544 4.237570 10.034663 8.690838 6.671579 2.451256 2.838456 8.982648 7.407813 8.075118 6.264364 4.771108 11.534807 1.399367 2.469620 4.991226 0.000000 1.820665 10.794934 6.332000 10.462530 11.279908 4.212296 3.696307 11.062675 9.497347 7.194164 2.819026 2.423493 9.600993 8.306119 8.543764 7.044743 4.957182 12.573720 2.438493 1.393929 4.752935 1.424759 0.000000 12.544090 2.476012 6.791829 1.405235 1.243749 7.203901 9.867383 1.539273 3.101693 5.430534 8.362923 9.631741 4.364737 3.195726 5.381529 4.497795 7.518657 2.515413 8.491187 10.821920 8.910265 9.799150 10.869783 0.000000 12.224517 2.124604 6.452900 2.415324 3.328466 6.838858 9.542388 1.106238 2.708352 5.070639 8.009937 9.295224 4.049773 2.747777 5.056525 4.100603 7.172356 2.188873 8.138030 10.492354 8.585454 9.460576 10.538765 2.164711 0.000000 12.452628 2.557925 4.546212 5.895775 4.823510 6.424821 8.152748 4.023033 2.168438 3.439462 7.815490 8.588831 1.093457 3.436558 2.180484 3.931660 5.867274 4.738930 8.673569 10.006310 6.859888 10.052620 10.632059 4.763385 4.512555 0.000000 10.153092 2.807087 4.683249 2.701343 3.548289 4.745016 7.516537 2.632939 2.195552 3.417840 5.896357 7.199311 3.455807 1.094223 3.919701 2.159367 5.199294 4.145567 6.054023 8.384973 6.643163 7.402234 8.444753 2.708609 2.229481 4.351926 0.000000 10.645701 4.560221 2.523184 7.223676 6.438814 4.839587 5.913953 5.876154 3.439637 2.169351 6.136262 6.594890 2.178961 3.919150 1.093678 3.440164 3.899485 6.937261 7.268639 8.014125 4.581789 8.550259 8.854428 6.372154 6.077232 2.534424 5.012979 0.000000 7.893781 4.682678 2.811220 4.960192 5.531398 2.253322 5.061017 5.005070 3.445126 2.171645 3.447320 4.711145 3.927699 2.184907 3.443372 1.089363 2.864535 6.518031 3.851658 5.930977 4.307302 5.249094 6.121606 5.007629 4.621817 5.021000 2.492057 4.332401 0.000000 14.876019 2.635690 8.231502 3.843484 2.981241 9.192692 11.672194 2.174398 4.019689 6.818395 10.477242 11.651990 4.865802 4.889283 6.229664 6.261641 9.239724 1.102483 10.784897 12.942827 10.552668 12.145095 13.138464 2.758002 3.098739 4.664802 4.759737 7.007316 7.041490 0.000000 14.572233 2.631520 8.044979 4.239670 4.187643 8.940707 11.436639 2.166754 3.920153 6.643469 10.207320 11.390693 4.795584 4.714391 6.111645 6.061200 9.018383 1.102405 10.493274 12.667428 10.338253 11.844104 12.844906 3.472754 2.518239 4.668337 4.570857 6.908476 6.813312 1.794193 0.000000 14.637268 3.374318 8.734624 3.195771 3.515571 9.284037 11.964691 2.181830 4.604529 7.312555 10.463926 11.751656 5.752088 5.056696 7.013289 6.467713 9.562571 1.103848 10.553139 12.952698 10.957669 11.855046 12.973335 2.765999 2.535525 5.808464 4.575187 7.926640 7.045051 1.798145 1.794394 0.000000 4.967815 7.902465 4.977665 7.132757 8.238814 2.653261 4.643894 7.914372 6.765891 5.165216 2.174165 3.463601 7.261048 5.414489 6.571995 4.437243 3.980025 9.403774 1.093810 3.952059 4.816641 2.175814 3.440598 7.683373 7.321504 8.352982 5.288454 7.250501 3.357735 10.040149 9.743315 9.690773 0.000000 2.953692 11.326495 6.121875 11.596382 12.065395 4.643151 2.642912 11.855318 9.942992 7.303449 3.471713 2.173929 9.730240 8.958384 8.483184 7.572752 4.799072 13.355192 3.950969 1.092777 3.969731 3.471085 2.185998 11.765194 11.443804 10.659521 9.344649 8.520664 6.865689 13.823565 13.554594 13.906481 5.044616 0.000000 7.305675 8.136366 2.552848 9.668701 9.440140 3.417453 2.092926 9.115953 6.750503 3.973007 3.837223 3.329300 6.012195 6.330125 4.613964 5.012635 2.204595 10.467468 5.263276 4.521494 1.094322 6.064750 5.735185 9.298440 8.991249 6.703199 7.170611 4.253002 5.003100 10.726363 10.537890 11.284617 5.887330 4.669230 0.000000 2.902894 10.426415 6.997519 9.446527 10.628821 4.608617 5.330898 10.403388 9.278919 7.476540 3.448720 3.931901 9.701774 7.936923 8.891150 6.911040 5.753362 11.878718 2.173144 3.448092 6.065478 1.093760 2.184973 10.107571 9.775779 10.786690 7.789426 9.441736 5.848585 12.531600 12.220396 12.103912 2.523996 4.362865 7.145116 0.000000 12.089320 4.354601 7.621610 0.996230 2.421070 7.439952 10.202247 3.288328 4.659418 6.408371 8.370191 9.721793 5.961776 4.201574 6.722631 5.233765 8.044219 4.128634 8.192534 10.741491 9.446311 9.362148 10.557878 1.977398 3.403150 6.536656 3.363753 7.757741 5.355603 4.458795 5.101498 3.909724 7.270744 11.747267 10.011031 9.479950 0.000000 C17H13ClN2O4 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 0 331.64589999999976 AuxInfo=1/0/N:18,22,13,14,15,16,19,20,21,8,23,9,10,11,12,17,24,1,7,6,4,5,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:37ClOOOO1N2N2CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s7s11;s9;s9;s10s13;s10s14;s3s6;s8;s11;s12;s7s17;s19;s1s20s22;s4s5s8;s8;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4825397 0.0721953 0.0643808 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= 15225 NPrTT= 78357 LenC2= 11649 LenP2D= 36487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.36D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1524.26050027360 -1524.21564012876 0.044860144840 -1524.47890518260 -0.263265053843 -1524.37344421129 0.105460971309 -1524.60625463851 -0.232810427221 -1524.62413045162 -0.017875813111 -1524.62716649714 -0.003036045520 -1524.62761914642 -0.000452649277 -1524.62766062532 -0.000041478896 -1524.62766747004 -0.000006844726 -1524.62776217719 -0.000094707149 -1524.62776457045 -0.000002393258 -1524.62776185992 0.000002710526 -1524.62776678466 -0.000004924735 -1524.62776693181 -0.000000147153 -1524.62776693653 -0.000000004722 -1524.62776693720 -0.000000000664 -1524.62776693723 -0.000000000029 -1524.62776693719 0.000000000034 -1524.62776694 19 1.518449614759e+03 -7.437871596136e+03 2.464627614253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247588 IEndB= 247588 NGot= 402653184 MDV= 402497587 LenX= 402497587 LenY= 402422070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 9.89D+02 1.66D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.26D+02 2.47D+00. 111 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.10D+00 1.53D-01. 111 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.23D-03 5.19D-03. 100 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 3.75D-07 5.61D-05. 24 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 5.52D-11 7.23D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 9.23D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 571 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.457 40.936 240.759 -7.858 14.679 107.453 677.020 108.634 537.157 -7.307 58.761 183.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4234.800S 2017-06-20T02:09:51.000+02:00 -100.71344 -18.83183 -18.83144 -18.80653 -18.78765 -14.03348 -14.02905 -10.05492 -10.02456 -9.99269 -9.98403 -9.97940 -9.97531 -9.97203 -9.96749 -9.96597 -9.94093 -9.93448 -9.93433 -9.92077 -9.91967 -9.91716 -9.91693 -9.91081 -9.19243 -7.01827 -7.00448 -7.00402 -1.03679 -1.01796 -0.98369 -0.95738 -0.91877 -0.85627 -0.82198 -0.79409 -0.77145 -0.74128 -0.71540 -0.70495 -0.69287 -0.67585 -0.63268 -0.63118 -0.60906 -0.58375 -0.57361 -0.56439 -0.53786 -0.51855 -0.51170 -0.49221 -0.48630 -0.48362 -0.45490 -0.44742 -0.43209 -0.42808 -0.42708 -0.42177 -0.41729 -0.40822 -0.40651 -0.38951 -0.38795 -0.38615 -0.37282 -0.36659 -0.36125 -0.35959 -0.35491 -0.35286 -0.34617 -0.34026 -0.33510 -0.32167 -0.31372 -0.30064 -0.29722 -0.29438 -0.27894 -0.27326 -0.26527 -0.25184 -0.24787 -0.24084 -0.22976 -0.21953 -0.19659 -0.11413 -0.07728 -0.07289 -0.05099 -0.04769 -0.03031 -0.02466 0.01704 0.01756 0.04842 0.05365 0.08960 0.09152 0.09461 0.09906 0.10149 0.10956 0.11846 0.11931 0.12675 0.13045 0.13705 0.14220 0.14529 0.14881 0.15306 0.15623 0.16684 0.16758 0.17589 0.18585 0.19471 0.20546 0.20643 0.22327 0.22941 0.23283 0.23607 0.24095 0.25029 0.25681 0.26634 0.26739 0.27580 0.27909 0.28348 0.29094 0.30134 0.30470 0.30600 0.31093 0.31819 0.32256 0.32456 0.32955 0.33722 0.34036 0.34282 0.34610 0.35374 0.35838 0.35948 0.36153 0.36663 0.37830 0.37942 0.38621 0.38719 0.39497 0.40301 0.40547 0.41042 0.41708 0.41907 0.42219 0.43202 0.43784 0.44573 0.45214 0.45658 0.46077 0.47249 0.47581 0.49993 0.50354 0.51872 0.52087 0.52709 0.53524 0.56154 0.57378 0.57849 0.59003 0.59344 0.60738 0.62023 0.63007 0.63128 0.64210 0.64482 0.65630 0.66826 0.68098 0.69628 0.70753 0.71106 0.71887 0.74334 0.76614 0.77122 0.77304 0.79197 0.79889 0.81259 0.82354 0.82666 0.84094 0.85149 0.87668 0.89046 0.90238 0.90887 0.91674 0.92431 0.94089 0.94800 0.95858 0.97250 0.98164 0.98682 1.00571 1.01615 1.04179 1.06206 1.07902 1.08518 1.09288 1.11386 1.11788 1.15445 1.16805 1.18776 1.20831 1.22828 1.27939 1.28286 1.28761 1.31608 1.37380 1.42163 1.44472 1.49750 1.53478 1.60521 1.69758 1.73492 1.83349 5.86495 5.89825 5.90009 8.79614 22.24374 22.27415 22.37516 22.37936 22.50366 22.52163 22.53326 22.55240 22.56628 22.58996 22.61142 22.61499 22.62414 22.66477 22.70672 22.74605 22.77212 31.51134 31.54568 41.43787 41.51304 41.52328 41.56676 217.69793 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 Cl O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.042690 -0.266043 -0.288954 -0.423005 -0.192658 -0.060970 0.002600 -0.067499 0.374406 0.325343 0.119075 0.093210 -0.362996 -0.340894 -0.383687 -0.317146 0.194160 -0.712593 -0.323315 -0.291222 -0.424869 -0.195971 -0.104278 0.170303 0.245133 0.258462 0.260403 0.261803 0.312541 0.251330 0.244741 0.223306 0.259862 0.286948 0.269606 0.261922 0.383637 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 Cl O O O O N N C C C C C C C C C C C C C C C C C -0.042690 -0.266043 -0.288954 -0.039368 -0.192658 -0.060970 0.002600 0.177635 0.374406 0.325343 0.119075 0.093210 -0.104535 -0.080491 -0.121884 -0.004604 0.194160 0.006785 -0.063453 -0.004274 -0.155264 0.065951 -0.104278 0.170303 0.00000 1.02157608e+00 -1.03559266e+00 -6.22308230e-01 4.09457424e+02 4.09363158e+01 2.40758923e+02 -7.85765769e+00 1.46792891e+01 1.07452875e+02 -7.1884 -4.9838 0.0011 0.0015 0.0018 1.2274 13.3828 22.2880 28.4548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2890 22.1505 28.4500 38.2325 46.4837 60.5717 77.0941 111.0981 144.0713 173.5530 176.8854 191.3075 204.1588 220.6657 241.3615 257.8827 268.9613 316.0826 346.8946 355.1544 375.0748 395.8248 414.0361 422.3216 438.7901 486.9516 487.7506 515.4008 526.5200 552.7407 555.9403 592.4786 602.0100 616.6352 624.5543 640.7732 664.2690 695.0805 709.4491 717.1155 751.1618 775.9105 777.0263 794.3984 819.8530 828.4120 837.9285 839.7824 884.8679 894.1344 905.2620 922.6267 954.4750 964.4063 967.1349 969.3581 1000.9683 1019.8783 1033.2846 1052.6631 1086.0146 1111.7505 1118.2956 1136.2833 1149.3366 1174.9232 1184.9723 1204.5001 1226.6232 1239.5984 1259.2517 1281.4881 1299.1819 1320.3626 1335.6111 1345.2507 1362.4591 1378.9921 1390.3440 1404.4509 1422.7094 1428.4568 1462.1396 1467.5802 1473.8165 1483.3775 1520.9418 1545.1420 1590.8733 1603.9705 1614.1843 1683.1323 3004.2276 3019.0316 3107.6293 3118.1780 3154.4938 3156.8578 3158.6116 3160.8838 3178.9231 3181.0180 3182.8550 3208.5460 3507.5548 6.4014 6.3931 9.2002 8.3457 5.7575 4.9426 7.7865 5.4259 6.5641 4.5924 7.8436 5.3485 6.9622 1.1324 4.0453 6.0519 5.1641 5.2488 8.7727 7.5059 7.3659 5.6916 4.0281 3.3016 5.3235 4.4377 4.4766 2.6430 7.1710 4.1710 6.4354 7.3985 3.5471 2.7394 2.7731 5.0921 4.0994 7.0269 3.7834 4.2986 4.7303 3.1582 3.3636 5.1292 1.2670 1.6064 1.6058 6.8302 1.5102 6.9233 1.4498 3.1340 1.3357 1.3329 4.9383 1.3727 2.8085 2.6548 2.3969 1.9805 1.9320 1.2999 1.7371 2.2251 2.1161 2.5179 1.4984 3.0322 2.0940 1.5679 2.2616 2.7715 1.3782 1.2816 2.9692 1.5831 3.7146 6.1210 1.2302 5.8070 3.6386 4.0246 1.0481 3.9198 1.0540 2.4709 8.2310 8.3750 8.0500 7.3494 6.3872 8.8597 1.0348 1.0853 1.1001 1.1016 1.0928 1.0906 1.0884 1.0885 1.0971 1.0976 1.0942 1.0942 1.0641 0.0007 0.0018 0.0044 0.0072 0.0073 0.0107 0.0273 0.0395 0.0803 0.0815 0.1446 0.1153 0.1710 0.0325 0.1388 0.2371 0.2201 0.3090 0.6220 0.5578 0.6105 0.5254 0.4068 0.3469 0.6039 0.6200 0.6275 0.4137 1.1713 0.7508 1.1719 1.5302 0.7574 0.6137 0.6373 1.2318 1.0658 2.0003 1.1219 1.3024 1.5725 1.1203 1.1966 1.9071 0.5018 0.6495 0.6643 2.8380 0.6967 3.2611 0.7000 1.5718 0.7169 0.7304 2.7215 0.7600 1.6579 1.6269 1.5078 1.2930 1.3425 0.9466 1.2799 1.6926 1.6469 2.0479 1.2397 2.5919 1.8563 1.4194 2.1130 2.6816 1.3705 1.3164 3.1206 1.6880 4.0626 6.8580 1.4011 6.7486 4.3393 4.8384 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