Gaussian 09 GINC-KIMIK2028 CBGUSER 000065900 EM64L-G09RevD.01 31-May-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 291.62839999999983 0 1 AuxInfo=1/0/N:13,21,11,10,8,17,18,12,15,20,19,16,9,14,1,7,5,6,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:40ClOO1NN2NNCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5;s5s8;s4;s6s9;s11;s3s6;s14;s2s15;s15;s16;s7s18;s1s17s19;s2;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32519.inp" -scrdir="/scratch/" chk=000065900.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065900 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 21 21 21 20 16 21 14 8 9 11 9 10 12 14 33 19 36 37 10 22 23 12 24 25 13 26 27 28 29 30 31 32 15 16 17 18 20 34 19 35 20 38 39 40 1.7275 1.3627 1.426 1.2283 1.4398 1.37 1.439 1.3106 1.4929 1.4288 1.3947 1.0151 1.4132 1.0114 1.0112 1.534 1.0942 1.0952 1.4973 1.0948 1.0955 1.5193 1.0968 1.0948 1.0905 1.0942 1.0939 1.0952 1.0944 1.4856 1.3801 1.3809 1.3948 1.395 1.0869 1.3949 1.0877 1.395 1.0947 1.0944 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 16 8 8 9 9 12 12 14 19 19 36 4 4 4 10 10 22 4 4 5 5 5 5 8 8 24 4 4 4 13 13 26 6 6 6 9 9 28 11 11 11 30 30 31 3 3 6 14 14 16 2 2 15 15 15 20 16 16 19 7 7 18 1 1 17 2 2 2 38 38 39 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 9 11 11 10 14 33 33 36 37 37 10 22 23 22 23 23 5 12 12 8 24 25 24 25 25 13 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 6 15 15 16 17 17 15 18 18 20 34 34 19 35 35 18 20 20 17 19 19 38 39 40 39 40 40 117.0073 109.2039 121.4322 127.9589 104.0461 122.9821 117.282 119.7123 119.7207 120.204 120.0752 101.2423 112.4813 111.1024 111.7356 110.7497 109.3515 116.6913 122.4629 120.8437 107.6241 110.0183 108.9037 111.075 110.9018 108.2981 111.1833 110.0582 111.009 108.7067 109.737 105.9909 105.9039 108.9012 110.5077 112.1294 110.0281 109.3257 111.8436 110.774 110.3143 107.5526 108.1182 108.1011 124.3256 119.2448 116.4196 119.8072 118.0866 122.1062 121.9056 119.1315 118.9629 118.935 121.0872 119.9769 119.9953 119.6238 120.3809 118.6896 121.3023 120.0081 118.5201 121.4873 119.9925 110.3804 111.016 108.3156 109.859 108.4263 108.7759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 10 10 9 9 9 14 14 14 33 33 33 12 12 33 33 36 36 37 37 4 4 4 22 22 22 23 23 23 4 4 4 5 5 5 4 4 4 26 26 26 27 27 27 3 3 6 6 14 14 17 17 14 14 16 16 2 2 15 15 15 15 34 34 16 16 35 35 7 7 18 18 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 21 21 21 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 9 9 10 10 10 12 12 12 12 12 12 14 14 14 14 19 19 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 15 18 38 39 40 10 22 23 10 22 23 5 12 5 12 13 26 27 13 26 27 4 12 8 24 25 9 28 29 9 28 29 3 15 3 15 18 20 18 20 5 24 25 5 24 25 5 24 25 6 28 29 6 28 29 30 31 32 30 31 32 30 31 32 16 17 16 17 2 18 2 18 20 34 20 34 19 35 19 35 1 19 1 19 7 20 7 20 1 17 1 17 90.0067 -89.9191 61.5333 -60.536 -179.9013 -9.8749 -129.2734 107.7635 -177.3592 63.2423 -59.7207 5.9753 -173.4933 172.412 -7.0566 -106.4507 14.0583 131.0834 88.5931 -150.8979 -33.8728 1.3821 -179.1402 -7.6996 -128.851 112.5965 90.0009 -149.2302 -29.1284 -91.7736 28.9954 149.0972 -0.0035 -178.8443 -178.1877 2.9715 -179.9502 0.0736 -0.0707 179.9532 10.6446 131.1321 -108.3811 130.575 -108.9375 11.5493 -107.25 13.2375 133.7243 87.69 -30.9617 -152.865 -91.757 149.5913 27.688 -59.9312 60.0399 179.6944 178.7654 -61.2635 58.391 63.2668 -176.7621 -57.1076 -148.8385 31.0929 30.0644 -150.0042 0.0112 179.9372 -179.9174 0.0086 -179.9391 0.394 -0.0093 -179.6762 179.9268 -0.1114 -0.0013 179.9605 179.8807 0.0027 -0.4486 179.6734 -179.9815 -0.0051 0.057 -179.9665 0.1058 179.9802 -179.87 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71373 LenC2= 12280 LenP2D= 38843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.68D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00353 0.00394 0.00413 0.00549 0.00776 0.00851 0.01224 0.01516 0.01525 0.01583 0.01713 0.01834 0.01930 0.02001 0.02063 0.02161 0.02165 0.02203 0.02241 0.02270 0.02314 0.02399 0.04216 0.04417 0.04544 0.04757 0.05515 0.05562 0.05649 0.05743 0.05882 0.06073 0.06709 0.06972 0.08382 0.08878 0.09961 0.10156 0.10405 0.10825 0.11149 0.11590 0.13224 0.13575 0.14959 0.15900 0.15976 0.16004 0.16014 0.16032 0.16054 0.16080 0.16212 0.16438 0.16845 0.20510 0.22198 0.22336 0.22711 0.23147 0.23249 0.23607 0.24008 0.24707 0.24952 0.25006 0.25051 0.25479 0.26996 0.28277 0.29261 0.30780 0.31295 0.32316 0.32482 0.33994 0.34039 0.34130 0.34204 0.34219 0.34246 0.34291 0.34302 0.34349 0.34375 0.34399 0.34457 0.34559 0.34717 0.35008 0.35231 0.35686 0.36266 0.38423 0.39904 0.40350 0.42366 0.43205 0.43232 0.43997 0.45191 0.45647 0.45746 0.45809 0.46560 0.46959 0.47874 0.49420 0.52028 0.52802 0.61445 0.72548 0.90445 RFO step: Lambda=-1.02454534D-07. 1 2 3 0.00186920 0.00000212 0.00000000 0.00000147 0.00000047 0.00000047 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.46658 2.66443 2.76822 2.42207 2.81033 2.64373 2.78066 2.50343 2.84784 2.77863 2.60577 1.93997 2.61647 1.92351 1.91847 2.96763 2.09727 2.09044 2.86939 2.09169 2.08640 2.92765 2.09329 2.08783 2.08379 2.08415 2.08855 2.08901 2.08887 2.84489 2.70408 2.68086 2.66493 2.63153 2.06874 2.69149 2.06718 2.69201 2.09056 2.09066 2.07809 2.08053 1.88728 2.12719 2.21888 1.84878 2.13848 2.08562 2.05893 2.08675 2.11498 2.08145 1.77552 1.93447 1.93644 1.95797 1.97287 1.88596 2.03443 2.13616 2.11166 1.86177 1.89715 1.91742 1.94589 1.96355 1.87742 1.98878 1.88546 1.89723 1.91189 1.91393 1.86216 1.97004 1.87356 1.90811 1.94810 1.85793 1.90551 1.93393 1.95417 1.91787 1.88800 1.88387 1.88386 2.12859 2.10298 2.05161 2.22393 2.01760 2.04166 2.04194 2.12161 2.11963 2.12088 2.03583 2.12647 2.11247 2.10758 2.06313 2.12125 2.12117 2.04077 2.09158 2.06065 2.13096 1.93687 1.93721 1.83385 1.92289 1.91533 1.91581 -3.12730 0.01372 1.06239 -1.08207 3.13138 0.16068 -1.92409 2.26371 2.99026 0.90550 -1.18989 -0.10799 3.07976 -2.91650 0.27125 -1.23250 0.89629 2.91061 1.53447 -2.61992 -0.60561 -0.00595 3.09019 0.11055 -1.98975 2.24344 -1.91424 0.23976 2.30467 1.20805 -2.92114 -0.85624 0.02025 -3.11742 -3.10232 0.04320 3.14022 -0.00198 0.00235 -3.13984 -0.16376 1.90493 -2.26733 1.90427 -2.31022 -0.19930 -2.24106 -0.17237 1.93856 1.40500 -0.70713 -2.78480 -1.68843 2.48262 0.40495 -1.06454 1.04499 3.13827 3.10449 -1.06917 1.02412 1.06637 -3.10729 -1.01401 3.13090 -0.00916 -0.01456 3.12856 -0.00043 -3.14145 3.13961 -0.00141 -3.14143 -0.00056 0.00153 -3.14079 -3.14071 0.00190 0.00029 -3.14029 3.14108 -0.00053 0.00026 -3.14135 -3.14142 0.00075 -0.00082 3.14135 -0.00008 3.14153 3.14094 -0.00063 0.00004 -0.00005 0.00002 0.00006 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00008 0.00005 0.00002 0.00013 -0.00009 0.00002 -0.00005 0.00002 -0.00010 0.00004 -0.00004 -0.00003 0.00001 0.00000 -0.00003 -0.00006 0.00001 -0.00003 -0.00004 0.00000 -0.00007 0.00002 0.00001 -0.00010 0.00009 -0.00003 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00003 -0.00006 0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 -0.00011 0.00007 0.00024 0.00012 0.00000 -0.00006 -0.00002 0.00009 -0.00002 0.00006 -0.00003 -0.00004 0.00000 -0.00012 0.00012 -0.00004 0.00007 0.00004 -0.00006 0.00003 0.00009 0.00010 -0.00014 0.00002 -0.00011 0.00004 0.00004 0.00004 -0.00012 -0.00003 0.00017 -0.00010 -0.00014 -0.00039 0.00034 0.00017 0.00000 0.00004 0.00007 -0.00007 -0.00010 0.00003 0.00006 0.00000 -0.00001 -0.00004 0.00005 0.00003 0.00002 -0.00005 0.00004 -0.00005 0.00001 0.00004 -0.00007 0.00003 0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00005 0.00002 -0.00005 0.00003 -0.00006 -0.00002 -0.00002 0.00002 0.00015 -0.00007 -0.00043 -0.00040 0.00130 0.00134 0.00145 -0.00070 -0.00082 -0.00083 0.00062 0.00051 0.00050 0.00041 0.00027 -0.00104 -0.00118 -0.00015 -0.00013 -0.00030 0.00144 0.00146 0.00129 0.00012 0.00026 -0.00056 -0.00069 -0.00071 -0.00083 -0.00098 -0.00097 0.00019 0.00004 0.00005 0.00074 0.00024 -0.00026 -0.00076 0.00009 0.00013 -0.00030 -0.00026 0.00077 0.00095 0.00094 0.00080 0.00098 0.00097 0.00096 0.00114 0.00113 0.00021 0.00069 0.00054 0.00006 0.00055 0.00040 0.00052 0.00057 0.00047 0.00047 0.00052 0.00041 0.00051 0.00056 0.00046 0.00058 0.00041 0.00108 0.00090 0.00006 0.00003 0.00024 0.00021 0.00002 -0.00002 -0.00014 -0.00018 -0.00017 -0.00029 -0.00014 -0.00025 0.00004 0.00000 0.00008 0.00004 0.00003 -0.00001 0.00015 0.00010 0.00000 0.00004 0.00004 0.00008 0.00005 0.00002 0.00008 0.00002 -0.00008 -0.00004 -0.00015 0.00003 0.00000 0.00008 0.00007 0.00003 0.00001 0.00000 0.00000 0.00008 -0.00002 0.00003 -0.00003 -0.00002 0.00003 -0.00006 0.00004 -0.00002 0.00005 -0.00005 0.00001 0.00002 0.00001 -0.00005 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00015 0.00021 0.00032 0.00008 0.00002 0.00013 -0.00015 0.00002 -0.00004 0.00002 0.00006 -0.00001 -0.00002 0.00007 -0.00005 -0.00004 -0.00004 -0.00004 0.00008 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00006 -0.00017 0.00012 0.00025 -0.00006 -0.00010 -0.00003 -0.00006 0.00007 -0.00009 0.00006 0.00009 -0.00009 -0.00006 -0.00002 0.00013 -0.00002 -0.00002 0.00000 0.00005 -0.00006 0.00001 0.00004 -0.00007 0.00003 0.00003 -0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00001 -0.00003 -0.00001 -0.00005 0.00004 -0.00014 -0.00017 -0.00006 -0.00008 -0.00011 -0.00121 -0.00132 -0.00125 0.00086 0.00075 0.00083 0.00056 0.00071 -0.00163 -0.00148 0.00026 0.00017 0.00032 0.00272 0.00262 0.00278 0.00044 0.00028 -0.00120 -0.00125 -0.00119 -0.00042 -0.00033 -0.00045 -0.00021 -0.00012 -0.00023 -0.00018 -0.00013 -0.00039 -0.00035 0.00000 0.00001 0.00002 0.00004 0.00146 0.00152 0.00144 0.00152 0.00157 0.00150 0.00147 0.00153 0.00145 0.00010 0.00000 0.00001 0.00026 0.00016 0.00018 -0.00008 -0.00017 -0.00010 -0.00007 -0.00016 -0.00009 0.00005 -0.00004 0.00003 0.00022 0.00046 0.00018 0.00042 0.00036 0.00039 0.00011 0.00015 -0.00022 -0.00020 0.00000 0.00002 -0.00014 -0.00031 -0.00017 -0.00034 -0.00006 -0.00012 -0.00008 -0.00014 0.00007 0.00005 0.00023 0.00022 0.00002 0.00008 0.00004 0.00009 0.00011 0.00009 0.00013 0.00004 0.00005 -0.00013 -0.00012 -0.00002 0.00002 -0.00002 0.00011 -0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00008 0.00004 -0.00006 -0.00005 0.00004 -0.00013 0.00006 -0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00009 0.00004 0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00014 0.00021 0.00045 0.00043 0.00008 -0.00003 0.00011 -0.00006 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00014 0.00018 -0.00009 0.00003 -0.00001 -0.00010 0.00011 0.00013 0.00011 -0.00014 0.00004 -0.00012 -0.00003 -0.00013 0.00016 0.00012 -0.00008 0.00007 -0.00013 -0.00020 -0.00032 0.00025 0.00023 0.00010 -0.00004 0.00001 -0.00009 0.00003 0.00001 0.00004 0.00000 0.00004 -0.00010 0.00006 0.00008 -0.00005 -0.00003 0.00007 -0.00008 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00004 0.00005 0.00001 -0.00003 -0.00005 0.00001 0.00010 -0.00004 -0.00057 -0.00058 0.00125 0.00126 0.00134 -0.00192 -0.00214 -0.00208 0.00149 0.00126 0.00133 0.00096 0.00098 -0.00267 -0.00265 0.00011 0.00004 0.00002 0.00416 0.00408 0.00407 0.00056 0.00054 -0.00177 -0.00195 -0.00190 -0.00125 -0.00132 -0.00142 -0.00002 -0.00008 -0.00018 0.00057 0.00011 -0.00065 -0.00111 0.00009 0.00015 -0.00028 -0.00022 0.00223 0.00247 0.00238 0.00232 0.00256 0.00247 0.00243 0.00267 0.00258 0.00031 0.00069 0.00056 0.00032 0.00071 0.00058 0.00045 0.00041 0.00037 0.00040 0.00035 0.00032 0.00057 0.00052 0.00049 0.00080 0.00087 0.00125 0.00132 0.00042 0.00042 0.00035 0.00036 -0.00020 -0.00022 -0.00015 -0.00017 -0.00031 -0.00059 -0.00031 -0.00060 -0.00002 -0.00012 0.00000 -0.00009 0.00010 0.00005 0.00038 0.00032 0.00002 0.00011 0.00007 0.00017 3.46668 2.66452 2.76835 2.42211 2.81038 2.64360 2.78054 2.50341 2.84786 2.77861 2.60588 1.93996 2.61645 1.92351 1.91847 2.96768 2.09719 2.09048 2.86933 2.09163 2.08643 2.92752 2.09336 2.08782 2.08375 2.08419 2.08853 2.08902 2.08888 2.84480 2.70412 2.68088 2.66489 2.63149 2.06874 2.69149 2.06718 2.69199 2.09052 2.09065 2.07808 2.08039 1.88749 2.12764 2.21932 1.84885 2.13845 2.08573 2.05887 2.08675 2.11500 2.08143 1.77555 1.93446 1.93630 1.95815 1.97278 1.88599 2.03442 2.13606 2.11177 1.86190 1.89726 1.91728 1.94593 1.96343 1.87740 1.98865 1.88562 1.89735 1.91181 1.91400 1.86202 1.96984 1.87324 1.90836 1.94832 1.85802 1.90546 1.93394 1.95408 1.91790 1.88801 1.88391 1.88387 2.12863 2.10289 2.05166 2.22400 2.01754 2.04164 2.04201 2.12154 2.11964 2.12086 2.03580 2.12652 2.11249 2.10760 2.06310 2.12125 2.12120 2.04073 2.09156 2.06061 2.13101 1.93687 1.93718 1.83380 1.92290 1.91543 1.91577 -3.12787 0.01315 1.06363 -1.08081 3.13272 0.15876 -1.92623 2.26164 2.99175 0.90676 -1.18856 -0.10703 3.08073 -2.91916 0.26860 -1.23239 0.89633 2.91063 1.53863 -2.61584 -0.60154 -0.00539 3.09072 0.10878 -1.99170 2.24153 -1.91549 0.23844 2.30325 1.20803 -2.92123 -0.85642 0.02081 -3.11731 -3.10297 0.04209 3.14030 -0.00183 0.00208 -3.14006 -0.16154 1.90739 -2.26495 1.90659 -2.30767 -0.19683 -2.23863 -0.16971 1.94114 1.40531 -0.70644 -2.78425 -1.68811 2.48333 0.40552 -1.06409 1.04539 3.13864 3.10489 -1.06881 1.02444 1.06693 -3.10677 -1.01352 3.13170 -0.00830 -0.01330 3.12988 -0.00001 -3.14103 3.13996 -0.00105 3.14155 -0.00079 0.00138 -3.14096 -3.14102 0.00131 -0.00003 -3.14089 3.14106 -0.00065 0.00026 -3.14145 -3.14132 0.00079 -0.00044 -3.14151 -0.00006 -3.14154 3.14101 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.009496 0.001869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.321860e-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 R40 R41 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 21 21 21 20 16 21 14 8 9 11 9 10 12 14 33 19 36 37 10 22 23 12 24 25 13 26 27 28 29 30 31 32 15 16 17 18 20 34 19 35 20 38 39 40 1.8344 1.41 1.4649 1.2817 1.4872 1.399 1.4715 1.3248 1.507 1.4704 1.3789 1.0266 1.3846 1.0179 1.0152 1.5704 1.1098 1.1062 1.5184 1.1069 1.1041 1.5492 1.1077 1.1048 1.1027 1.1029 1.1052 1.1055 1.1054 1.5055 1.4309 1.4186 1.4102 1.3925 1.0947 1.4243 1.0939 1.4246 1.1063 1.1063 1.0997 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 16 8 8 9 9 12 12 14 19 19 36 4 4 4 10 10 22 4 4 5 5 5 5 8 8 24 4 4 4 13 13 26 6 6 6 9 9 28 11 11 11 30 30 31 3 3 6 14 14 16 2 2 15 15 15 20 16 16 19 7 7 18 1 1 17 2 2 2 38 38 39 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 9 11 11 10 14 33 33 36 37 37 10 22 23 22 23 23 5 12 12 8 24 25 24 25 25 13 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 6 15 15 16 17 17 15 18 18 20 34 34 19 35 35 18 20 20 17 19 19 38 39 40 39 40 40 119.2056 108.1331 121.879 127.1327 105.9272 122.5258 119.4973 117.9679 119.5622 121.1793 119.2582 101.73 110.8369 110.95 112.1833 113.0374 108.0574 116.5641 122.3928 120.9893 106.6716 108.6986 109.8599 111.4912 112.503 107.5685 113.9485 108.029 108.7034 109.5431 109.6603 106.6938 112.8749 107.3469 109.3266 111.6176 106.4513 109.1775 110.8058 111.9659 109.8859 108.1745 107.9381 107.9375 121.9592 120.4921 117.5483 127.4215 115.5998 116.9786 116.9945 121.5595 121.446 121.5173 116.6447 121.838 121.0358 120.7556 118.2086 121.5387 121.5338 116.9274 119.8386 118.0665 122.0949 110.9744 110.9939 105.0716 110.1737 109.7401 109.7678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 21 21 16 16 16 9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 10 10 9 9 9 14 14 14 33 33 33 12 12 33 33 36 36 37 37 4 4 4 22 22 22 23 23 23 4 4 4 5 5 5 4 4 4 26 26 26 27 27 27 3 3 6 6 14 14 17 17 14 14 16 16 2 2 15 15 15 15 34 34 16 16 35 35 7 7 18 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 21 21 21 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 9 9 10 10 10 12 12 12 12 12 12 14 14 14 14 19 19 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 15 18 38 39 40 10 22 23 10 22 23 5 12 5 12 13 26 27 13 26 27 4 12 8 24 25 9 28 29 9 28 29 3 15 3 15 18 20 18 20 5 24 25 5 24 25 5 24 25 6 28 29 6 28 29 30 31 32 30 31 32 30 31 32 16 17 16 17 2 18 2 18 20 34 20 34 19 35 19 35 1 19 1 19 7 20 7 20 1 17 1 -179.1809 0.7863 60.8703 -61.9979 179.4147 9.2061 -110.2421 129.7013 171.3294 51.8812 -68.1755 -6.1875 176.457 -167.1029 15.5415 -70.6172 51.3536 166.7655 87.9186 -150.1105 -34.6987 -0.3407 177.0546 6.3338 -114.0044 128.5396 -109.6778 13.737 132.0476 69.2159 -167.3693 -49.0587 1.16 -178.6152 -177.7498 2.4751 179.9211 -0.1134 0.1349 -179.8997 -9.383 109.1442 -129.9085 109.1067 -132.3661 -11.4188 -128.4034 -9.8762 111.0711 80.5008 -40.5155 -159.5575 -96.7399 142.2438 23.2017 -60.9936 59.8734 179.8096 177.8743 -61.2587 58.6776 61.0982 -178.0348 -58.0985 179.3872 -0.5251 -0.8341 179.2535 -0.0248 -179.9921 179.8865 -0.0808 180.0095 -0.0323 0.0877 -179.9542 -179.9494 0.1087 0.0164 -179.9255 179.9706 -0.0304 0.0147 -179.9863 -179.9903 0.0427 -0.0469 -180.0139 -0.0043 -180.0034 179.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74381 1.22405 0.97436 1.00978 1.08631 0.92322 1.78919 1.79710 1.80269 0.22788 0.22736 0.22757 0.75670 0.85611 0.92026 0.64860 0.82098 0.96675 1.13212 0.85963 0.92385 0.89694 1.11083 1.29130 1.09885 0.26776 0.42195 0.31388 1.13244 0.85924 0.96986 0.84990 1.29039 1.05986 1.05660 0.43206 0.21337 0.35946 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0.83003 0.91663 0.84163 -0.01237 -0.04503 0.19108 1.17433 0.81392 0.75130 0.54692 0.90924 0.96423 0.76485 0.07087 0.18676 0.20386 1.17423 0.81404 0.74210 0.53551 0.91000 0.92960 0.83479 0.13275 0.22440 0.27385 1.17438 0.81398 0.76870 0.25421 0.87105 0.90997 0.80218 -0.13544 -0.39335 0.15263 1.17423 0.81393 0.73192 0.72391 0.83853 0.89865 0.89879 0.10759 0.02289 0.27296 1.17430 0.81428 0.74623 0.68820 0.92015 0.98402 0.75669 0.15675 0.20077 0.08917 0.52163 0.24766 0.52328 0.26500 0.51938 0.25357 0.51897 0.25319 0.51876 0.26084 0.52252 0.25833 0.52109 0.25046 0.50701 0.20929 0.51577 0.26148 0.51348 0.26095 0.51432 0.26926 0.49074 0.17138 0.50948 0.19569 0.51504 0.23875 0.49198 0.19376 0.49710 0.19335 0.51825 0.25848 0.51605 0.23245 0.51969 0.25119 0.7215 -8.2038 -0.0676 8.2357 -106.9490 -137.0340 -126.5435 1.2264 -3.7979 -7.6291 16.5598 -13.5252 -3.0346 1.2264 -3.7979 -7.6291 29.7380 -65.3777 2.3692 -10.7872 -86.8002 21.9195 48.9954 -4.1770 -1.2514 5.6670 -7996.3833 -1539.0643 -811.8249 446.5498 -20.9533 211.5738 -46.7682 28.3096 5.7772 -1605.6379 -1629.9159 -383.4767 -45.5331 -37.7001 58.6547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.62839999999983 AuxInfo=1/0/N:13,21,11,10,8,17,18,12,15,20,19,16,9,14,1,7,5,6,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:40ClOO1NN2NNCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5;s5s8;s4;s6s9;s11;s3s6;s14;s2s15;s15;s16;s7s18;s1s17s19;s2;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041040 0.000000 5.288635 4.263497 0.000000 8.584709 5.391887 3.897429 0.000000 9.647920 4.986634 5.045814 2.317286 0.000000 6.522790 2.680455 2.327050 3.281028 3.342250 0.000000 3.043549 4.912382 6.439588 9.086087 9.540152 6.611163 0.000000 9.846165 6.336003 5.367951 1.487164 2.468835 4.547926 10.172177 0.000000 8.617575 4.647800 3.811389 1.399001 1.324758 2.490662 8.839727 2.337498 0.000000 10.396967 5.987314 5.932627 2.372216 1.507012 4.504312 10.327530 1.570402 2.263133 0.000000 8.004613 5.962198 3.350572 1.471464 3.712518 3.694524 8.987483 2.586169 2.570562 3.794581 0.000000 7.753668 4.010891 2.852108 2.557111 2.476280 1.470389 8.063961 3.796801 1.518416 3.730024 3.120308 0.000000 9.041059 7.284204 4.207270 2.532994 4.456879 4.795629 10.290216 3.277216 3.436003 4.490730 1.549245 3.891325 0.000000 5.258238 2.986366 1.281705 3.877138 4.551822 1.378916 5.774668 5.265936 3.500823 5.546740 3.787670 2.498758 4.897122 0.000000 4.138478 2.422212 2.422258 5.097667 5.647450 2.467384 4.275591 6.374900 4.752269 6.585459 5.036389 3.852260 6.260588 1.505453 0.000000 4.631585 1.409953 3.764861 5.768746 5.875558 3.014022 3.738105 6.871094 5.257906 6.817077 6.003201 4.482617 7.327043 2.632886 1.430938 0.000000 2.801143 3.704317 2.774330 6.005387 6.889090 3.722366 3.729980 7.320609 5.875079 7.739653 5.630789 4.972847 6.758278 2.474784 1.418647 2.429402 0.000000 4.116334 2.461306 4.898106 7.070899 7.215688 4.421471 2.451252 8.123499 6.635034 8.086462 7.237817 5.891051 8.588409 3.905033 2.478266 1.410221 2.810889 0.000000 2.802417 3.764816 5.095016 7.760433 8.235392 5.244625 1.384577 8.893790 7.491530 9.061605 7.670896 6.690045 8.961869 4.391136 2.891051 2.467465 2.465069 1.424274 0.000000 1.834434 4.206650 4.166125 7.248107 8.046006 4.914148 2.451436 8.490830 7.116700 8.862174 6.914720 6.254254 8.091036 3.781491 2.452997 2.797154 1.392548 2.428080 1.424552 0.000000 6.901662 1.464880 5.728176 6.498762 5.756838 4.028608 5.137605 7.239969 5.699529 6.671137 7.229515 5.225148 8.579626 4.451008 3.770604 2.479811 4.909099 2.863908 4.288010 5.106596 0.000000 10.604377 7.343262 5.939206 2.148850 3.158570 5.353033 11.128078 1.109825 3.027842 2.239193 2.847396 4.403918 2.987521 6.021862 7.234724 7.839989 8.109942 9.116144 9.831758 9.332673 8.290197 0.000000 9.766618 6.514027 5.735645 2.147510 3.298285 5.031340 10.043990 1.106215 3.156458 2.247113 2.956920 4.549499 3.834495 5.601880 6.533303 6.969593 7.396002 8.113315 8.832312 8.467270 7.350368 1.793467 0.000000 10.445633 5.805327 6.396693 3.058600 2.136769 4.811591 10.109367 2.228219 2.959924 1.106872 4.466139 4.335984 5.369662 5.846691 6.676727 6.708563 7.860769 7.877057 8.915047 8.864208 6.294577 3.046161 2.415281 0.000000 11.450141 6.941274 6.827076 3.214787 2.149549 5.407681 11.391300 2.238825 3.064694 1.104075 4.542506 4.461186 4.937138 6.500574 7.600580 7.832004 8.766597 9.117341 10.118845 9.915606 7.562482 2.420603 2.950963 1.783789 0.000000 7.953432 6.334564 3.893383 2.097905 4.402091 4.378495 8.980615 2.793091 3.385259 4.194456 1.107724 4.054102 2.185260 4.309912 5.341843 6.272861 5.796065 7.390023 7.732407 6.973716 7.550241 3.073699 2.736672 4.682931 4.982601 0.000000 7.019819 5.342472 2.262927 2.104398 4.041447 3.039772 8.109375 3.475770 2.747773 4.455725 1.104830 2.742364 2.184618 2.847085 4.113460 5.213388 4.625991 6.431394 6.779531 5.947348 6.704846 3.876312 3.832887 5.060604 5.285195 1.775054 0.000000 7.599941 4.754350 2.389653 2.784979 3.313110 2.084428 8.315258 4.153865 2.180648 4.404442 2.834316 1.102697 3.306338 2.556692 4.045899 4.958810 4.922134 6.329419 6.931987 6.282280 6.074023 4.562655 4.924649 5.137654 5.065729 3.856856 2.300845 0.000000 8.455553 4.250662 3.718837 3.393154 2.552402 2.109925 8.569764 4.416055 2.114345 4.003186 4.106926 1.102882 4.681020 3.270403 4.489387 4.925728 5.678848 6.315857 7.221880 6.901994 5.297567 4.957214 5.267995 4.615805 4.551506 5.079855 3.803484 1.797577 0.000000 9.272392 7.237148 4.163963 2.824090 4.269854 4.610031 10.472602 3.675899 3.286581 4.579816 2.199555 3.495911 1.105213 4.839853 6.301170 7.359422 6.881519 8.678430 9.112470 8.258945 8.536800 3.382204 4.455899 5.560808 4.922235 3.108007 2.542295 2.787958 4.098716 0.000000 10.016715 8.019435 5.251138 2.833605 4.626647 5.604958 11.182314 3.045301 3.851975 4.335206 2.214366 4.616182 1.105455 5.842538 7.185050 8.166319 7.737139 9.432946 9.863485 9.046662 9.237460 2.418653 3.562889 5.229666 4.600746 2.560433 3.116931 4.183432 5.322215 1.790444 0.000000 8.805980 7.830203 4.300231 3.470996 5.498150 5.378018 10.360698 4.261607 4.394798 5.551271 2.187931 4.639569 1.105382 5.208876 6.493522 7.685035 6.763825 8.868124 9.070805 8.065840 9.186976 3.969920 4.663320 6.380807 6.026353 2.512507 2.509165 3.898431 5.475969 1.787707 1.787895 0.000000 6.726360 1.854740 3.228074 3.819513 3.400411 1.026588 6.338702 4.881306 2.907460 4.571146 4.470636 2.168506 5.657430 2.069551 2.592655 2.604840 3.992945 3.983773 5.030954 4.987121 3.078602 5.792174 5.288699 4.672491 5.483330 5.060281 3.925104 3.008821 2.478393 5.499258 6.380430 6.302952 0.000000 2.957637 4.564146 2.342319 5.881109 7.038083 3.961109 4.627351 7.256038 5.894346 7.848892 5.258626 4.982034 6.220318 2.587998 2.145677 3.409734 1.094729 3.905318 3.464437 2.178528 5.866222 7.929025 7.367881 8.095999 8.842212 5.425770 4.204238 4.696092 5.762812 6.355728 7.240959 6.077650 4.474495 0.000000 4.969565 2.720151 5.886716 7.733592 7.633762 5.110275 2.674324 8.673404 7.219264 8.482561 8.050121 6.554613 9.438074 4.808725 3.470815 2.182452 3.904754 1.093903 2.167505 3.417741 2.517880 9.709515 8.634639 8.159082 9.487743 8.194708 7.313284 7.112968 6.874096 9.517929 10.233077 9.788577 4.493618 4.999219 0.000000 2.560106 5.806716 6.812153 9.660262 10.285076 7.279566 1.017877 10.783341 9.501419 11.049624 9.423415 8.701686 10.671301 6.311342 4.854413 4.548879 4.038834 3.366465 2.084169 2.652270 6.127702 11.699896 10.633051 10.872340 12.123077 9.369034 8.514385 8.849119 9.258236 10.884898 11.586549 10.640432 7.112339 4.767168 3.687294 0.000000 4.051470 5.050446 7.175483 9.586123 9.851348 7.069000 1.015210 10.597786 9.267811 10.632069 9.617853 8.538306 10.969495 6.386238 4.883693 4.078950 4.558363 2.677534 2.098369 3.374613 4.979881 11.596999 10.451736 10.328758 11.682697 9.616656 8.785548 8.894932 8.972456 11.139626 11.828035 11.112362 6.660491 5.522775 2.468152 1.754088 0.000000 6.870351 2.128353 6.197153 6.798936 6.233386 4.661675 4.891591 7.432685 6.180242 6.943688 7.504655 5.890109 8.942688 4.954570 4.130804 2.800114 5.122814 2.853066 4.199798 5.146852 1.106278 8.521562 7.378224 6.431909 7.877378 7.669518 7.032168 6.732074 6.099045 9.027810 9.554090 9.522475 3.762260 6.119216 2.325905 5.885054 4.638204 0.000000 6.886121 2.128636 6.216420 7.412780 6.633564 4.664649 4.897989 8.233902 6.545414 7.650201 8.074777 5.884258 9.373331 4.968293 4.144217 2.808273 5.138883 2.858222 4.209169 5.161230 1.106330 9.260315 8.395273 7.324591 8.510038 8.445710 7.461022 6.661538 5.853716 9.258980 10.091695 9.937549 3.772568 6.136963 2.320518 5.893094 4.639018 1.814385 0.000000 7.904712 2.047660 6.115884 6.324668 5.220563 4.111439 6.236744 6.919535 5.400893 6.137599 7.245082 5.069824 8.539299 4.842486 4.468963 3.347159 5.734032 3.933913 5.356408 6.086615 1.099677 7.952683 7.099967 5.724103 6.935113 7.633507 6.845388 6.033041 4.985011 8.439136 9.111233 9.255236 3.088035 6.611685 3.612474 7.224653 6.067412 1.804143 1.804492 0.000000 0.4828944 0.1324338 0.1114538 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= 243 243 244 244 244 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71373 LenC2= 11970 LenP2D= 37239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1372.67873354374 -1372.02379848066 0.654935063084 -1372.71498463710 -0.691186156442 -1372.95734938517 -0.242364748075 -1373.05770641400 -0.100357028827 -1373.08527550198 -0.027569087976 -1373.08967115346 -0.004395651481 -1373.09068865128 -0.001017497818 -1373.09080428636 -0.000115635085 -1373.09080875894 -0.000004472576 -1373.09091603151 -0.000107272571 -1373.09091475875 0.000001272764 -1373.09091691928 -0.000002160535 -1373.09091713251 -0.000000213228 -1373.09091722119 -0.000000088684 -1373.09091722825 -0.000000007061 -1373.09091722905 -0.000000000792 -1373.09091722914 -0.000000000099 -1373.09091722915 -0.000000000005 -1373.09091722909 0.000000000057 -1373.09091723 20 1.369129648990e+03 -6.932728286315e+03 2.336002038580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83845362e-01 -3.22762251e+00 -2.65810006e-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 38 39 40 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040357084 0.019713640 -0.000265571 0.020529918 -0.027887983 -0.022845642 0.011860602 0.057855926 0.007487581 0.000348458 -0.016911292 -0.006030283 0.003556793 0.007088578 0.005503474 -0.029153853 0.002682354 -0.012493318 0.013520463 0.011864455 -0.003255971 0.009042137 -0.001980110 0.013472803 0.000588442 0.026006299 -0.010902016 -0.000559392 0.010684188 0.014655222 0.000841593 -0.002179607 -0.007561319 0.009509674 0.004654029 0.002200924 0.006569659 -0.005414499 -0.007815643 0.001154774 -0.038100579 -0.008528729 0.034318237 0.012659820 -0.012132456 -0.038442185 -0.012073960 0.007730403 -0.020783058 0.004007582 0.000339726 0.012007357 -0.009504103 0.001606025 -0.039928922 -0.031222593 0.007759959 0.033184931 0.004215132 -0.002672933 0.008649568 -0.002522784 0.015851499 0.006800360 -0.004794367 0.000579491 -0.002475013 -0.010189277 0.005614965 -0.001164425 0.003337034 0.006316187 0.004638158 0.005675603 0.001668257 0.000230948 -0.003611317 0.005885385 -0.008736421 -0.001502832 -0.003541366 0.004971516 -0.001686887 -0.007527966 0.000874301 0.004817083 0.002270607 -0.001554647 0.005215052 -0.003627950 0.005506965 0.000730607 0.002221876 0.001303845 -0.006179214 -0.005954952 -0.005710516 -0.004833033 0.004029431 0.003725987 0.004174003 0.000240616 -0.000302287 -0.005046732 0.001002170 -0.004769276 0.001166604 0.000178877 -0.000774373 -0.002805691 0.000490592 -0.004990255 -0.002858436 0.007151595 0.001849876 0.007850768 0.004271502 0.004117143 -0.003093465 -0.003373051 0.057855926 0.013326873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1373.14577669344 -1373.14580127087 -0.000024577425 -1373.14580115068 0.000000120194 -1373.14580141281 -0.000000262139 -1373.14580144694 -0.000000034127 -1373.14580145940 -0.000000012454 -1373.14580146004 -0.000000000641 -1373.14580146009 -0.000000000058 -1373.14580146017 -0.000000000077 -1373.14580146 9 1.367461226116e+03 -6.780787476171e+03 2.261246841716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707866 -18.817075 -18.717178 -14.027746 -14.009268 -14.004601 -13.955231 -9.991838 -9.986633 -9.979044 -9.969932 -9.961112 -9.946871 -9.928311 -9.922979 -9.920643 -9.919504 -9.916902 -9.915675 -9.908384 -9.878570 -9.186774 -7.012304 -6.998992 -6.998556 -0.990116 -0.929589 -0.886868 -0.867899 -0.827696 -0.795860 -0.778225 -0.766379 -0.701913 -0.689155 -0.684336 -0.664559 -0.645225 -0.628357 -0.579931 -0.567677 -0.561200 -0.543288 -0.522626 -0.505763 -0.501715 -0.488093 -0.467410 -0.443994 -0.441072 -0.433916 -0.432421 -0.422034 -0.412604 -0.407038 -0.397621 -0.385659 -0.379816 -0.375501 -0.369609 -0.362161 -0.355488 -0.345672 -0.340225 -0.333694 -0.329222 -0.324324 -0.319753 -0.315267 -0.312776 -0.299862 -0.294633 -0.289442 -0.277605 -0.268772 -0.258262 -0.215828 -0.204197 -0.196490 -0.193380 -0.187012 -0.155152 -0.059516 -0.038796 -0.020598 -0.001085 0.019751 0.025652 0.051052 0.073723 0.076837 0.092371 0.094427 0.098845 0.110257 0.113755 0.115466 0.123813 0.130325 0.136066 0.146516 0.149541 0.151401 0.152270 0.157267 0.162028 0.171352 0.174402 0.181356 0.184837 0.193232 0.193680 0.198592 0.201192 0.206273 0.210546 0.215584 0.217797 0.234039 0.242985 0.246619 0.253419 0.260534 0.262571 0.267741 0.272872 0.274486 0.285026 0.286502 0.300373 0.303158 0.309339 0.313907 0.319906 0.331960 0.334478 0.338119 0.342238 0.347680 0.359153 0.361016 0.365621 0.371169 0.376748 0.383792 0.390433 0.398506 0.404296 0.410022 0.417204 0.420978 0.426316 0.438672 0.444369 0.461535 0.464839 0.473516 0.480262 0.488934 0.497868 0.504607 0.520217 0.523163 0.531659 0.538469 0.545055 0.555389 0.573525 0.598879 0.618181 0.621650 0.647608 0.650845 0.660768 0.670252 0.692323 0.698820 0.707610 0.718688 0.743435 0.754661 0.789407 0.796249 0.805176 0.808659 0.819292 0.835285 0.853426 0.864698 0.886139 0.889286 0.893382 0.918383 0.934643 0.951433 0.961077 0.962969 0.980125 0.996546 1.006202 1.015498 1.026391 1.035942 1.051304 1.061218 1.067231 1.074629 1.096411 1.115713 1.129872 1.132759 1.147249 1.155042 1.156544 1.176044 1.191319 1.196963 1.202489 1.277439 1.288009 1.319304 1.333220 1.336185 1.396891 1.412168 1.425711 1.440282 1.514109 1.595488 1.740828 1.778498 5.874079 5.910529 5.921572 8.826440 22.252615 22.475576 22.493576 22.506072 22.527176 22.554087 22.590511 22.608982 22.630768 22.637991 22.656861 22.689191 22.698991 22.785019 31.476231 31.516337 31.532208 31.587882 41.535254 41.592973 217.729738 137.016916 29.116566 29.117865 22.046645 22.044578 22.046615 22.047761 15.957130 15.956356 15.956556 15.958359 15.955076 15.955563 15.957040 15.958496 15.953604 15.953132 15.953376 15.958817 15.957879 15.957365 21.398284 20.479654 20.496890 20.498038 2.534894 2.412161 1.772704 1.853827 2.122735 2.097104 1.923499 2.228892 1.635444 1.890449 1.595043 1.566424 1.864201 1.642964 1.618880 1.465749 1.599897 1.498347 1.686380 1.585736 1.350029 1.522963 1.531542 1.401114 1.749523 1.407644 1.204949 1.060872 1.418232 1.329913 1.146457 1.451688 1.211989 1.454849 1.525028 1.315918 1.145500 1.980231 1.307381 1.316319 1.905916 1.404233 1.244661 1.594196 1.268584 2.064954 1.751691 1.395619 2.370878 1.420779 1.775826 1.657727 2.035372 2.351321 1.887161 1.696307 1.779358 1.765507 1.703714 2.694118 1.914218 1.940806 2.032929 1.405291 1.220074 1.251009 1.556542 1.275776 1.025228 1.269361 1.617371 1.738642 1.432545 1.571512 1.574569 1.243612 1.424169 1.380564 1.196284 1.541900 1.340929 1.362505 1.509376 1.575722 1.286391 1.361963 1.320206 1.330478 1.643829 1.524019 1.431767 1.139241 1.448595 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22403 0.97461 1.01027 1.08536 0.93321 1.79629 1.80191 1.78934 0.22791 0.22790 0.22843 0.83982 0.90714 0.75149 0.84668 0.96697 0.71634 1.13227 0.85946 0.93581 0.90835 1.18802 1.29371 0.96186 0.41581 0.47785 0.16264 1.13249 0.85923 0.96563 0.87045 1.24625 1.09331 1.04440 0.44557 0.41780 0.25580 1.15919 0.83110 0.81939 0.70688 1.05016 1.05924 0.96611 0.24342 0.23538 0.12386 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0.88435 0.76568 0.96695 0.05607 0.18022 0.20114 1.17420 0.81415 0.73581 0.53179 0.89011 0.86917 0.91257 0.19353 0.29465 0.12848 1.17441 0.81399 0.76751 0.29348 0.83673 0.79475 0.93329 -0.01345 0.13625 -0.41737 1.17436 0.81395 0.72639 0.75799 0.88585 0.90162 0.78129 0.15881 0.25743 -0.07751 1.17436 0.81430 0.74865 0.68882 0.95601 0.96444 0.71174 0.20386 0.18465 0.07858 0.51575 0.27140 0.51589 0.26197 0.51457 0.26622 0.51507 0.26006 0.51499 0.28015 0.50727 0.19430 0.50636 0.24043 0.50974 0.24039 0.51027 0.27034 0.51176 0.27989 0.50882 0.26682 0.47705 0.15809 0.50186 0.19582 0.51419 0.25110 0.48618 0.18942 0.49478 0.19421 0.51126 0.26054 0.51135 0.26109 0.51185 0.23468 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 Cl O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.071530 -0.335779 -0.330941 -0.194731 -0.134099 -0.366196 -0.683502 -0.368762 0.268328 -0.491365 -0.397390 -0.489586 -0.664231 0.184741 0.107636 0.310282 -0.357318 -0.544473 0.680418 -0.380185 -0.525413 0.212846 0.222141 0.219208 0.224868 0.204868 0.298431 0.253214 0.249875 0.219392 0.208353 0.224369 0.364866 0.302325 0.234715 0.324400 0.311009 0.228195 0.227562 0.253464 0.00000 -1.27372378e+00 -1.22360432e+00 1.72066607e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2375 -3.1101 4.3735 6.2675 -103.9859 -129.9811 -128.2902 2.0399 -22.5996 -4.8253 16.7665 -9.2287 -7.5378 2.0399 -22.5996 -4.8253 -93.6952 152.8082 142.3765 -3.4765 -48.0844 50.7169 -29.8942 31.6977 36.3278 4.8597 -8018.8130 -825.7301 -2359.9293 -279.5372 -529.8838 -520.7605 -130.1204 -407.7016 -148.3459 -1570.1165 -1948.7781 -554.7487 -151.5979 -114.7732 -195.8255 0 -1373.1458015 5.095E-9 2.913E-5 12.4654677,-6.8613331,-5.6041347,1.5166461,-16.8022464,-3.5874857 C01 [X(C14H19Cl1N4O2)] -1.2737238 -1.2236043 1.7206661 @ -0.000020477 -0.000001402 -0.000032715 -0.000017613 -0.000019706 -0.000050859 0.000003776 0.000020403 -0.000055118 0.000133597 0.000016931 -0.000094951 0.000000174 -0.000046360 0.000003615 0.000003156 0.000038609 0.000037148 -0.000006000 0.000002228 -0.000004284 0.000014057 -0.000005751 0.000024940 -0.000078672 0.000041566 0.000063203 -0.000019375 0.000005911 0.000000557 -0.000050061 0.000026223 0.000033998 0.000114266 -0.000008388 -0.000004079 -0.000038543 -0.000027349 0.000033287 -0.000060896 -0.000078782 0.000028002 0.000027652 0.000028898 -0.000009549 0.000007402 0.000013061 0.000063026 0.000001554 0.000010219 -0.000036435 0.000016196 0.000023917 -0.000008578 -0.000002300 -0.000005282 -0.000009697 0.000019326 0.000002601 0.000048272 -0.000006679 -0.000006634 0.000012381 -0.000006599 -0.000003076 -0.000003789 -0.000010468 -0.000000838 0.000003844 0.000009215 -0.000002633 -0.000000442 0.000009406 0.000001601 0.000003135 -0.000014704 -0.000005466 -0.000009881 0.000008705 -0.000003055 -0.000018282 -0.000039263 0.000004845 0.000002308 -0.000000753 0.000010892 -0.000012418 0.000003648 0.000007015 -0.000004765 0.000011077 0.000001222 0.000003798 0.000007993 0.000013804 -0.000006962 -0.000018888 -0.000010153 -0.000003567 0.000000078 -0.000003496 -0.000000690 0.000005086 -0.000030599 0.000008925 0.000000288 -0.000002037 -0.000002313 0.000001239 0.000001585 0.000000057 -0.000000935 0.000002587 0.000006660 -0.000007393 -0.000008607 -0.000006861 0.000001729 -0.000004505 -0.000000917 291.62839999999983 AuxInfo=1/0/N:13,21,11,10,8,17,18,12,15,20,19,16,9,14,1,7,5,6,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:40ClOO1NN2NNCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5;s5s8;s4;s6s9;s11;s3s6;s14;s2s15;s15;s16;s7s18;s1s17s19;s2;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000065900 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H19ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.62839999999983 0 1 AuxInfo=1/0/N:13,21,11,10,8,17,18,12,15,20,19,16,9,14,1,7,5,6,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:40ClOO1NN2NNCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5;s5s8;s4;s6s9;s11;s3s6;s14;s2s15;s15;s16;s7s18;s1s17s19;s2;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23179.inp" -scrdir="/scratch/" chk=000065900-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065900 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000066 0.094552 0.027290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457113e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1778.9335737822 256 592 256 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.62839999999983 AuxInfo=1/0/N:13,21,11,10,8,17,18,12,15,20,19,16,9,14,1,7,5,6,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:40ClOO1NN2NNCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5;s5s8;s4;s6s9;s11;s3s6;s14;s2s15;s15;s16;s7s18;s1s17s19;s2;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041041 0.000000 5.288636 4.263498 0.000000 8.584710 5.391886 3.897429 0.000000 9.647920 4.986634 5.045813 2.317285 0.000000 6.522791 2.680455 2.327051 3.281028 3.342249 0.000000 3.043550 4.912383 6.439588 9.086088 9.540152 6.611164 0.000000 9.846165 6.336003 5.367951 1.487163 2.468834 4.547926 10.172177 0.000000 8.617575 4.647799 3.811389 1.399002 1.324758 2.490661 8.839728 2.337499 0.000000 10.396967 5.987313 5.932627 2.372215 1.507011 4.504311 10.327530 1.570401 2.263133 0.000000 8.004613 5.962198 3.350572 1.471464 3.712518 3.694524 8.987484 2.586170 2.570562 3.794581 0.000000 7.753668 4.010891 2.852108 2.557111 2.476280 1.470389 8.063961 3.796802 1.518416 3.730024 3.120308 0.000000 9.041060 7.284205 4.207270 2.532995 4.456879 4.795629 10.290217 3.277217 3.436003 4.490730 1.549246 3.891326 0.000000 5.258238 2.986366 1.281705 3.877139 4.551822 1.378916 5.774668 5.265937 3.500824 5.546740 3.787670 2.498758 4.897122 0.000000 4.138479 2.422212 2.422258 5.097667 5.647450 2.467384 4.275592 6.374900 4.752269 6.585459 5.036390 3.852260 6.260589 1.505452 0.000000 4.631585 1.409954 3.764861 5.768746 5.875557 3.014021 3.738105 6.871094 5.257906 6.817077 6.003201 4.482617 7.327044 2.632886 1.430938 0.000000 2.801143 3.704318 2.774331 6.005388 6.889090 3.722367 3.729981 7.320609 5.875079 7.739653 5.630790 4.972847 6.758279 2.474783 1.418648 2.429401 0.000000 4.116334 2.461307 4.898106 7.070899 7.215688 4.421471 2.451252 8.123499 6.635034 8.086462 7.237817 5.891051 8.588409 3.905033 2.478266 1.410222 2.810888 0.000000 2.802417 3.764817 5.095016 7.760433 8.235392 5.244625 1.384577 8.893790 7.491530 9.061605 7.670896 6.690046 8.961870 4.391136 2.891052 2.467465 2.465069 1.424274 0.000000 1.834435 4.206650 4.166124 7.248107 8.046005 4.914147 2.451437 8.490830 7.116700 8.862173 6.914720 6.254254 8.091036 3.781490 2.452996 2.797153 1.392547 2.428079 1.424551 0.000000 6.901662 1.464881 5.728176 6.498762 5.756838 4.028608 5.137605 7.239969 5.699529 6.671136 7.229515 5.225148 8.579627 4.451008 3.770604 2.479811 4.909099 2.863909 4.288011 5.106595 0.000000 10.604378 7.343262 5.939207 2.148851 3.158570 5.353033 11.128078 1.109825 3.027843 2.239193 2.847397 4.403919 2.987521 6.021863 7.234725 7.839990 8.109943 9.116144 9.831759 9.332673 8.290197 0.000000 9.766618 6.514026 5.735644 2.147510 3.298285 5.031340 10.043990 1.106214 3.156459 2.247113 2.956919 4.549499 3.834495 5.601881 6.533303 6.969593 7.396002 8.113315 8.832312 8.467269 7.350368 1.793467 0.000000 10.445634 5.805327 6.396693 3.058599 2.136769 4.811590 10.109368 2.228218 2.959924 1.106872 4.466139 4.335984 5.369663 5.846691 6.676727 6.708563 7.860769 7.877057 8.915047 8.864207 6.294577 3.046161 2.415281 0.000000 11.450141 6.941273 6.827076 3.214786 2.149549 5.407680 11.391300 2.238825 3.064694 1.104075 4.542506 4.461186 4.937139 6.500574 7.600580 7.832004 8.766597 9.117340 10.118845 9.915606 7.562481 2.420603 2.950963 1.783788 0.000000 7.953433 6.334564 3.893382 2.097905 4.402090 4.378495 8.980616 2.793091 3.385259 4.194455 1.107724 4.054102 2.185260 4.309912 5.341843 6.272862 5.796066 7.390023 7.732408 6.973716 7.550241 3.073699 2.736671 4.682931 4.982601 0.000000 7.019819 5.342471 2.262927 2.104398 4.041446 3.039771 8.109375 3.475770 2.747773 4.455724 1.104830 2.742364 2.184619 2.847085 4.113460 5.213388 4.625990 6.431393 6.779531 5.947348 6.704846 3.876312 3.832886 5.060603 5.285195 1.775054 0.000000 7.599942 4.754350 2.389653 2.784979 3.313110 2.084428 8.315259 4.153865 2.180648 4.404442 2.834315 1.102697 3.306338 2.556692 4.045899 4.958811 4.922134 6.329419 6.931987 6.282280 6.074024 4.562655 4.924649 5.137654 5.065729 3.856856 2.300845 0.000000 8.455554 4.250662 3.718837 3.393154 2.552402 2.109925 8.569765 4.416055 2.114344 4.003186 4.106926 1.102882 4.681020 3.270404 4.489387 4.925729 5.678849 6.315858 7.221880 6.901994 5.297568 4.957214 5.267995 4.615805 4.551506 5.079854 3.803483 1.797577 0.000000 9.272392 7.237148 4.163962 2.824090 4.269853 4.610031 10.472602 3.675900 3.286582 4.579816 2.199555 3.495910 1.105213 4.839853 6.301170 7.359422 6.881519 8.678430 9.112470 8.258945 8.536800 3.382205 4.455898 5.560808 4.922235 3.108006 2.542295 2.787958 4.098716 0.000000 10.016715 8.019435 5.251138 2.833605 4.626646 5.604958 11.182315 3.045301 3.851976 4.335206 2.214366 4.616182 1.105454 5.842538 7.185050 8.166319 7.737139 9.432946 9.863485 9.046661 9.237460 2.418654 3.562889 5.229665 4.600747 2.560432 3.116931 4.183432 5.322214 1.790444 0.000000 8.805980 7.830202 4.300231 3.470996 5.498149 5.378018 10.360698 4.261607 4.394798 5.551271 2.187930 4.639569 1.105381 5.208876 6.493522 7.685034 6.763825 8.868123 9.070805 8.065839 9.186975 3.969920 4.663319 6.380806 6.026353 2.512506 2.509166 3.898430 5.475968 1.787707 1.787895 0.000000 6.726360 1.854739 3.228074 3.819513 3.400412 1.026588 6.338702 4.881306 2.907461 4.571146 4.470636 2.168506 5.657431 2.069551 2.592654 2.604840 3.992945 3.983773 5.030953 4.987120 3.078602 5.792175 5.288699 4.672491 5.483330 5.060280 3.925104 3.008822 2.478394 5.499258 6.380430 6.302952 0.000000 2.957637 4.564147 2.342320 5.881109 7.038083 3.961110 4.627352 7.256039 5.894346 7.848892 5.258626 4.982035 6.220319 2.587998 2.145678 3.409734 1.094729 3.905318 3.464438 2.178528 5.866223 7.929026 7.367881 8.096000 8.842212 5.425771 4.204238 4.696092 5.762813 6.355728 7.240959 6.077650 4.474495 0.000000 4.969565 2.720152 5.886715 7.733591 7.633761 5.110274 2.674324 8.673404 7.219264 8.482560 8.050121 6.554612 9.438074 4.808724 3.470815 2.182451 3.904754 1.093902 2.167504 3.417741 2.517880 9.709515 8.634638 8.159082 9.487742 8.194708 7.313283 7.112968 6.874096 9.517928 10.233076 9.788576 4.493617 4.999219 0.000000 2.560106 5.806716 6.812152 9.660261 10.285075 7.279565 1.017876 10.783340 9.501418 11.049623 9.423415 8.701685 10.671301 6.311342 4.854413 4.548878 4.038833 3.366464 2.084169 2.652270 6.127701 11.699896 10.633051 10.872339 12.123077 9.369034 8.514385 8.849119 9.258236 10.884897 11.586548 10.640432 7.112338 4.767168 3.687294 0.000000 4.051471 5.050446 7.175483 9.586123 9.851347 7.069000 1.015210 10.597785 9.267811 10.632068 9.617853 8.538306 10.969496 6.386238 4.883693 4.078950 4.558363 2.677534 2.098369 3.374614 4.979881 11.597000 10.451736 10.328758 11.682697 9.616657 8.785547 8.894933 8.972456 11.139625 11.828035 11.112362 6.660490 5.522776 2.468151 1.754088 0.000000 6.870352 2.128353 6.197154 6.798936 6.233386 4.661674 4.891591 7.432684 6.180242 6.943687 7.504655 5.890109 8.942688 4.954570 4.130804 2.800114 5.122814 2.853066 4.199799 5.146852 1.106278 8.521562 7.378224 6.431909 7.877377 7.669518 7.032167 6.732075 6.099046 9.027809 9.554090 9.522474 3.762260 6.119217 2.325906 5.885054 4.638204 0.000000 6.886122 2.128636 6.216420 7.412781 6.633565 4.664649 4.897989 8.233902 6.545414 7.650201 8.074777 5.884258 9.373332 4.968293 4.144217 2.808274 5.138883 2.858223 4.209170 5.161230 1.106331 9.260316 8.395274 7.324591 8.510037 8.445710 7.461022 6.661539 5.853716 9.258980 10.091695 9.937549 3.772568 6.136964 2.320518 5.893094 4.639018 1.814385 0.000000 7.904712 2.047659 6.115884 6.324667 5.220563 4.111438 6.236744 6.919534 5.400892 6.137599 7.245082 5.069823 8.539299 4.842485 4.468962 3.347159 5.734031 3.933913 5.356409 6.086614 1.099677 7.952683 7.099967 5.724103 6.935113 7.633506 6.845387 6.033041 4.985011 8.439136 9.111233 9.255236 3.088034 6.611685 3.612474 7.224652 6.067411 1.804142 1.804492 0.000000 C14H19ClN4O2 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 0 291.62839999999983 AuxInfo=1/0/N:13,21,11,10,8,17,18,12,15,20,19,16,9,14,1,7,5,6,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:40ClOO1NN2NNCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5;s5s8;s4;s6s9;s11;s3s6;s14;s2s15;s15;s16;s7s18;s1s17s19;s2;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4828944 0.1324338 0.1114538 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= 14196 NPrTT= 71373 LenC2= 11970 LenP2D= 37239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 244 244 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1372.78009485114 -1372.08510547085 0.694989380295 -1372.74652066909 -0.661415198242 -1373.07074695224 -0.324226283150 -1373.09147794770 -0.020730995458 -1373.14028912210 -0.048811174406 -1373.14432970783 -0.004040585724 -1373.14555667065 -0.001226962827 -1373.14566399496 -0.000107324302 -1373.14567700559 -0.000013010631 -1373.14568020936 -0.000003203774 -1373.14574724893 -0.000067039567 -1373.14574659020 0.000000658733 -1373.14574773899 -0.000001148797 -1373.14574787871 -0.000000139714 -1373.14574796980 -0.000000091097 -1373.14574797631 -0.000000006502 -1373.14574797650 -0.000000000194 -1373.14574797648 0.000000000019 -1373.14574797657 -0.000000000086 -1373.14574798 20 1.367461481386e+03 -6.780787986951e+03 2.261247183806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588891. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.28D+02 1.66D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.37D+02 2.92D+00. 120 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.78D-01 8.87D-02. 120 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.14D-04 2.10D-03. 83 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 6.28D-08 2.47D-05. 9 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 6.77D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.46D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.918 17.022 219.368 -17.665 3.007 124.919 457.902 42.933 439.818 -57.799 2.775 210.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3614S 2017-05-31T05:56:07.000+02:00 -100.70786 -18.81707 -18.71717 -14.02774 -14.00927 -14.00459 -13.95523 -9.99183 -9.98663 -9.97904 -9.96993 -9.96111 -9.94687 -9.92831 -9.92297 -9.92064 -9.91949 -9.91690 -9.91567 -9.90838 -9.87857 -9.18677 -7.01230 -6.99899 -6.99855 -0.99011 -0.92958 -0.88686 -0.86790 -0.82769 -0.79586 -0.77822 -0.76638 -0.70191 -0.68915 -0.68433 -0.66456 -0.64522 -0.62836 -0.57993 -0.56768 -0.56120 -0.54329 -0.52262 -0.50576 -0.50171 -0.48809 -0.46741 -0.44399 -0.44107 -0.43391 -0.43242 -0.42203 -0.41260 -0.40704 -0.39762 -0.38566 -0.37981 -0.37550 -0.36961 -0.36216 -0.35549 -0.34567 -0.34022 -0.33369 -0.32922 -0.32432 -0.31975 -0.31527 -0.31278 -0.29986 -0.29463 -0.28944 -0.27760 -0.26877 -0.25826 -0.21582 -0.20419 -0.19648 -0.19338 -0.18701 -0.15515 -0.05952 -0.03879 -0.02060 -0.00109 0.01976 0.02566 0.05105 0.07372 0.07684 0.09237 0.09442 0.09888 0.11025 0.11376 0.11547 0.12382 0.13033 0.13607 0.14652 0.14953 0.15140 0.15228 0.15727 0.16205 0.17138 0.17438 0.18136 0.18484 0.19321 0.19367 0.19858 0.20120 0.20628 0.21058 0.21557 0.21780 0.23403 0.24301 0.24663 0.25346 0.26055 0.26261 0.26778 0.27289 0.27450 0.28503 0.28650 0.30040 0.30316 0.30935 0.31392 0.31998 0.33196 0.33448 0.33811 0.34225 0.34768 0.35916 0.36101 0.36562 0.37120 0.37675 0.38383 0.39047 0.39850 0.40431 0.41003 0.41720 0.42097 0.42634 0.43868 0.44436 0.46155 0.46484 0.47349 0.48029 0.48897 0.49788 0.50460 0.52022 0.52316 0.53164 0.53849 0.54507 0.55546 0.57359 0.59889 0.61820 0.62167 0.64764 0.65087 0.66078 0.67024 0.69233 0.69885 0.70760 0.71870 0.74343 0.75470 0.78940 0.79628 0.80517 0.80867 0.81932 0.83531 0.85345 0.86470 0.88614 0.88929 0.89337 0.91839 0.93464 0.95143 0.96108 0.96298 0.98013 0.99656 1.00620 1.01551 1.02645 1.03595 1.05131 1.06121 1.06723 1.07463 1.09642 1.11572 1.12988 1.13276 1.14723 1.15504 1.15656 1.17607 1.19133 1.19697 1.20249 1.27744 1.28799 1.31934 1.33322 1.33619 1.39690 1.41217 1.42572 1.44029 1.51414 1.59552 1.74085 1.77848 5.87409 5.91055 5.92163 8.82646 22.25262 22.47558 22.49358 22.50608 22.52718 22.55409 22.59051 22.60899 22.63077 22.63799 22.65687 22.68920 22.69899 22.78502 31.47624 31.51635 31.53221 31.58789 41.53526 41.59299 217.72974 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 Cl O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.071507 -0.335804 -0.330960 -0.194791 -0.134100 -0.366111 -0.683532 -0.368574 0.268337 -0.491393 -0.397295 -0.489583 -0.664275 0.184701 0.107580 0.310373 -0.357352 -0.544410 0.680491 -0.380321 -0.525377 0.212782 0.222084 0.219209 0.224861 0.204818 0.298415 0.253210 0.249871 0.219386 0.208351 0.224372 0.364862 0.302313 0.234744 0.324400 0.311011 0.228200 0.227564 0.253450 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 Cl O O N N N N C C C C C C C C C C C C C C -0.071507 -0.335804 -0.330960 -0.194791 -0.134100 -0.001250 -0.048120 0.066292 0.268337 -0.047324 0.105938 0.013498 -0.012165 0.184701 0.107580 0.310373 -0.055039 -0.309667 0.680491 -0.380321 0.183836 0.00000 -1.27809146e+00 1.75783173e+00 1.16487867e+00 2.78917706e+02 1.70217950e+01 2.19368387e+02 -1.76653444e+01 3.00668061e+00 1.24918954e+02 -7.9216 -6.2337 -1.9642 -0.0013 0.0011 0.0011 13.1343 23.9537 32.7069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0659 23.8152 32.6751 60.3903 65.1178 79.7202 88.1719 92.6643 119.3667 127.7869 157.3629 183.7089 186.8777 199.5817 214.1043 228.1718 249.2200 272.3575 275.9063 315.4502 326.5522 347.9637 364.8555 373.4709 404.5815 414.5209 421.1952 445.5400 448.5546 493.9275 574.0912 581.7303 601.0106 628.4158 634.2437 656.1944 698.5394 719.7038 728.9841 740.4512 753.1986 756.7420 791.5412 795.6314 828.8334 832.6236 907.5218 935.1611 941.1807 949.9909 954.5618 999.5396 1013.7855 1020.5069 1045.4454 1050.1664 1063.9874 1080.2962 1114.0776 1122.2737 1147.1707 1163.1067 1164.0184 1179.4258 1211.4226 1223.7769 1241.8467 1245.3244 1253.3946 1283.0104 1295.6222 1306.5405 1318.0761 1353.3245 1374.9017 1381.5733 1383.9616 1420.4963 1437.5605 1449.0405 1450.3641 1467.5725 1468.8166 1469.7260 1473.8295 1476.0645 1495.8839 1503.1328 1504.7047 1525.2864 1547.6677 1575.9431 1585.0477 1618.4081 1642.2951 2952.3008 2970.2978 2979.5940 2981.9469 2990.1291 3016.1899 3031.2413 3041.5874 3054.4456 3064.0721 3079.1845 3082.1307 3096.6368 3130.2444 3155.8060 3160.0995 3454.1961 3548.4070 3697.3463 4.3410 5.6161 4.3577 3.2939 4.2837 5.6337 2.8980 4.6782 3.0781 2.5036 5.8110 4.0017 3.5508 1.3783 1.8186 3.5125 4.3789 2.4010 3.4175 5.2280 3.0955 3.6984 2.7374 5.8450 1.3622 2.5232 4.1012 3.2939 3.0134 1.2062 6.0481 4.9754 3.9287 4.3183 9.4634 4.7982 3.1049 6.5900 1.3781 2.9108 4.2049 3.3298 1.1704 3.4123 1.4998 2.3121 3.4971 2.7807 1.3680 5.8643 2.7292 3.9128 3.6520 4.0455 2.5913 1.5952 1.9404 1.7485 1.2554 4.0419 1.7989 1.4474 1.1974 2.1733 1.1557 3.4669 1.4082 1.6360 1.9989 1.3006 1.3209 1.3445 4.8182 1.3377 1.2336 1.2164 3.9718 2.4140 2.5783 1.2968 1.4562 1.1075 1.0526 1.0456 1.0919 1.0630 1.1102 1.1908 2.6478 2.3193 6.4374 5.6369 6.0108 1.7998 2.3531 1.0626 1.0321 1.0377 1.0605 1.0695 1.0938 1.0591 1.1015 1.1032 1.1048 1.0997 1.1009 1.1036 1.1005 1.0901 1.0917 1.0800 1.0458 1.1033 0.0004 0.0019 0.0027 0.0071 0.0107 0.0211 0.0133 0.0237 0.0258 0.0241 0.0848 0.0796 0.0731 0.0323 0.0491 0.1077 0.1602 0.1049 0.1533 0.3065 0.1945 0.2638 0.2147 0.4803 0.1314 0.2554 0.4287 0.3852 0.3572 0.1734 1.1744 0.9920 0.8361 1.0048 2.2429 1.2173 0.8926 2.0111 0.4315 0.9403 1.4055 1.1235 0.4321 1.2727 0.6071 0.9444 1.6970 1.4328 0.7140 3.1182 1.4652 2.3032 2.2114 2.4823 1.6687 1.0365 1.2942 1.2023 0.9180 2.9994 1.3948 1.1537 0.9559 1.7812 0.9993 3.0591 1.2795 1.4949 1.8502 1.2614 1.3064 1.3522 4.9320 1.4435 1.3739 1.3680 4.4822 2.8699 3.1393 1.6043 1.8048 1.4054 1.3380 1.3307 1.3974 1.3646 1.4637 1.5852 3.5322 3.1792 9.0849 8.2485 8.8975 2.7774 3.7394 5.4566 5.3653 5.4280 5.5561 5.6337 5.8631 5.7338 6.0042 6.0642 6.1111 6.1431 6.1618 6.2351 6.3532 6.3964 6.4235 7.5925 7.7585 8.8860 2.9353 1.9449 2.5687 0.5999 0.3262 6.7659 0.6266 2.0220 0.8523 3.7474 2.5247 1.9650 4.8044 1.4468 0.9598 0.1562 1.3320 6.5159 4.3961 1.5361 4.6021 32.5265 7.6513 6.7838 82.1392 8.4954 41.2818 27.7211 38.2126 127.8582 5.4024 10.4210 2.7654 11.7260 10.4266 29.5145 1.0089 8.1262 48.4762 12.6135 1.8724 53.4577 11.3444 17.1529 1.0605 59.6728 20.0444 5.0307 14.1416 34.0200 6.1936 19.9350 22.2835 4.3546 2.8910 5.6829 11.1822 2.1836 0.2370 81.2696 4.4600 6.9602 5.0405 58.6854 6.9791 11.6816 162.9353 186.1524 55.0533 30.0511 3.2425 15.4275 133.1149 11.8039 4.9329 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