Gaussian 09 GINC-KIMIK2024 CBGUSER 000218730 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:25,24,22,23,12,15,17,18,9,11,16,21,13,14,10,8,5,6,20,19,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42OO1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s5;;s6;s9;s10;s4s10;s11s12;s10;s8;s8;s1;s3s13s19;s16s19;s17;s18;s22s23;s1;s9;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18295.inp" -scrdir="/scratch/" chk=000218730.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000218730 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 25 25 25 19 25 7 20 39 6 14 6 7 9 11 8 17 18 12 26 13 14 16 15 27 15 28 20 29 30 31 21 32 22 33 23 34 20 21 35 24 36 24 37 38 40 41 42 1.3803 1.4488 1.2103 1.3731 0.9977 1.4245 1.2925 1.4095 1.4968 1.4034 1.4113 1.4994 1.402 1.4013 1.3941 1.0925 1.4116 1.4811 1.3978 1.3925 1.0886 1.4016 1.0879 1.3896 1.0904 1.1057 1.0905 1.4043 1.0935 1.3968 1.0904 1.3983 1.0924 1.4268 1.3898 1.0867 1.4 1.0887 1.3982 1.0895 1.0899 1.0941 1.0942 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 6 6 6 7 4 4 5 2 2 5 7 7 17 5 5 12 13 13 14 6 6 15 9 9 15 10 10 20 4 4 10 11 11 12 10 10 21 8 8 22 8 8 23 1 1 20 3 3 13 16 16 19 17 17 24 18 18 24 22 22 23 1 1 1 40 40 41 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 39 14 7 9 9 5 11 11 5 8 8 17 18 18 12 26 26 14 16 16 15 27 27 15 28 28 20 29 29 10 30 30 12 31 31 21 32 32 22 33 33 23 34 34 20 21 21 13 19 19 19 35 35 24 36 36 24 37 37 23 38 38 40 41 42 41 42 42 117.3313 110.835 124.0396 122.4198 119.3365 118.2137 121.2461 118.4071 119.9361 122.0536 121.8067 116.1191 120.6478 119.1425 120.2028 120.6073 119.1953 120.1973 117.827 120.3888 121.7841 119.7561 119.7042 120.5294 119.8278 120.1313 120.038 118.9588 121.5735 119.4615 119.7785 125.5544 114.659 120.4992 119.7455 119.7545 120.8448 119.7066 119.4469 119.7832 120.0417 120.1742 119.7948 119.6689 120.5362 112.3551 127.3572 120.2875 117.2976 122.2496 120.4528 119.0653 119.5162 121.4181 120.0446 119.99 119.9647 120.0179 119.897 120.0849 120.145 119.9391 119.9153 110.1493 110.2418 101.7073 112.0171 111.1288 111.1389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 25 25 19 19 19 39 39 14 14 6 6 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 2 2 5 5 7 7 18 18 7 7 17 17 5 5 26 26 14 14 16 16 13 13 16 16 13 13 14 14 6 6 27 27 9 9 28 28 10 10 29 29 10 10 32 32 8 8 33 33 8 8 34 34 1 1 21 21 1 1 20 20 17 17 36 36 18 18 37 37 1 1 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 19 19 25 25 25 20 20 6 6 14 14 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 20 21 40 41 42 13 19 5 11 10 30 4 11 4 11 2 8 2 8 12 26 12 26 15 27 15 27 17 18 17 18 22 33 22 33 23 34 23 34 15 28 15 28 20 29 20 29 4 30 4 30 21 32 21 32 12 31 12 31 11 31 11 31 3 19 3 19 19 35 19 35 24 36 24 36 24 37 24 37 3 13 3 13 16 35 16 35 23 38 23 38 22 38 22 38 177.6844 -2.4728 63.0624 -61.0567 -179.0228 179.9732 0.0202 -90.1386 97.2235 179.5192 0.6067 7.5509 -179.9223 -170.4205 2.1062 -123.9689 57.6581 54.0242 -124.3487 -2.2666 177.5835 179.6766 -0.4733 171.8936 -6.9439 -0.8437 -179.6812 -137.3082 41.7359 41.0691 -139.8868 179.6968 0.0449 0.6628 -178.9891 179.6975 -0.2393 -1.254 178.8091 1.147 -179.4727 -178.7015 0.6787 -179.9834 0.9286 0.13 -178.958 -158.6435 20.3831 21.2414 -159.732 -0.4431 179.084 179.6749 -0.798 -0.2921 -179.9672 178.5357 -1.1394 0.1474 179.8225 -179.2334 0.4417 -179.6995 0.2544 -0.5918 179.362 0.3593 -179.8719 -179.1691 0.5997 0.2681 -179.439 179.9195 0.2124 0.9142 -179.2296 -179.1495 0.7067 -0.5297 179.5188 179.615 -0.3365 -179.8043 0.4315 0.0274 -179.7368 -0.6069 179.6776 179.1002 -0.6152 0.0131 179.7285 -179.8429 -0.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14466 LenP2D= 45544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.54D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00689 0.01041 0.01203 0.01357 0.01647 0.01716 0.01819 0.01903 0.01935 0.01985 0.02002 0.02011 0.02048 0.02049 0.02070 0.02073 0.02080 0.02084 0.02090 0.02094 0.02098 0.02101 0.02104 0.02107 0.02113 0.02114 0.02125 0.02132 0.02140 0.02146 0.02153 0.02191 0.03256 0.03664 0.04369 0.04651 0.10031 0.10604 0.15719 0.15747 0.15849 0.15988 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16051 0.16110 0.16241 0.16602 0.21546 0.22001 0.22012 0.22032 0.22220 0.22416 0.22666 0.23447 0.23589 0.23746 0.24505 0.24653 0.24819 0.24932 0.24984 0.25086 0.25305 0.27215 0.28767 0.31605 0.32591 0.33104 0.33908 0.34143 0.34343 0.34397 0.34520 0.34534 0.34554 0.34718 0.34771 0.34832 0.34866 0.34912 0.34972 0.34986 0.35058 0.35225 0.37752 0.38730 0.39763 0.40733 0.41492 0.41589 0.41691 0.41725 0.43747 0.43917 0.44663 0.45025 0.45303 0.45627 0.45822 0.45882 0.46200 0.46447 0.46952 0.47079 0.48307 0.49223 0.50524 0.53188 0.68684 0.87589 RFO step: Lambda=-1.11497355D-08. 1 2 0.00056376 0.00000029 0.00000011 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.65863 2.77017 2.40272 2.64170 1.87842 2.67625 2.47714 2.70900 2.84832 2.67716 2.69565 2.83467 2.68272 2.68449 2.66497 2.06931 2.69073 2.77479 2.68654 2.66242 2.07123 2.67436 2.06895 2.64862 2.07006 2.10121 2.07102 2.66180 2.06703 2.66605 2.07047 2.66211 2.06956 2.69550 2.66878 2.06783 2.67350 2.07033 2.67695 2.07064 2.07119 2.09042 2.09043 2.07765 2.05726 1.89398 2.13173 2.14839 2.08438 2.04875 2.08189 2.12240 2.07207 2.07882 2.09765 2.10559 2.12778 2.07054 2.08279 2.11735 2.05938 2.10643 2.08093 2.08802 2.11424 2.11114 2.07731 2.09319 2.08314 2.09870 2.10120 2.09602 2.11491 2.07225 2.13349 2.12800 2.02144 2.09780 2.08871 2.09640 2.10284 2.06489 2.11544 2.09928 2.08850 2.09515 2.10081 2.06473 2.11762 1.97245 2.20695 2.10378 2.09803 2.09437 2.09079 2.08491 2.09208 2.10619 2.09552 2.09364 2.09402 2.09452 2.09476 2.09388 2.09320 2.09448 2.09549 1.93385 1.93405 1.83962 1.91829 1.91837 1.91835 -3.13670 0.00649 1.06591 -1.06836 3.14033 -3.14050 0.00108 -2.56258 0.70595 -3.04459 0.12213 0.07218 3.09052 -3.00587 0.01246 -2.35392 0.83850 0.72535 -2.36542 -0.03191 3.10335 -3.11356 0.02170 3.02740 -0.05451 0.01205 -3.06986 -2.67251 0.39951 0.41771 -2.79345 3.07429 -0.04288 0.00274 -3.11443 -3.09289 0.04126 -0.01904 3.11512 0.02636 -3.13380 -3.10873 0.01430 -3.13815 0.00266 0.00242 -3.13996 3.14140 -0.02388 0.00085 3.11875 -0.00235 3.13394 3.13820 -0.00869 -0.01779 -3.13420 3.06358 -0.05283 -0.00133 3.11497 -3.12433 -0.00803 3.14104 -0.00053 0.00021 -3.14136 0.00038 3.14082 -3.13576 0.00468 0.01401 -3.12840 3.13109 -0.01133 0.01852 -3.13011 -3.11540 0.01915 0.00005 -3.14156 3.14015 -0.00146 3.14142 0.00099 0.00153 -3.13889 -0.01461 3.13245 3.12781 -0.00832 -0.00164 3.13448 -3.13620 -0.00008 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00011 -0.00004 0.00001 0.00002 -0.00006 0.00006 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00007 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00014 -0.00015 -0.00013 -0.00003 -0.00004 -0.00025 -0.00008 -0.00016 -0.00013 -0.00003 -0.00019 -0.00001 -0.00017 0.00031 0.00021 0.00029 0.00019 0.00009 0.00003 0.00011 0.00005 -0.00004 -0.00004 0.00012 0.00013 -0.00031 -0.00015 -0.00021 -0.00005 0.00003 0.00007 -0.00013 -0.00009 -0.00004 -0.00008 0.00011 0.00007 0.00004 0.00002 0.00010 0.00008 0.00002 0.00004 0.00008 0.00009 -0.00003 -0.00006 -0.00009 -0.00011 -0.00008 -0.00008 -0.00002 -0.00002 0.00000 -0.00006 0.00000 -0.00007 -0.00008 -0.00002 -0.00006 0.00000 -0.00003 -0.00002 -0.00005 -0.00003 0.00001 -0.00005 0.00001 -0.00005 0.00008 0.00003 0.00004 0.00000 -0.00003 -0.00006 0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00005 0.00004 0.00010 0.00005 0.00011 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00010 0.00003 0.00006 -0.00013 0.00013 -0.00001 -0.00001 0.00006 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00010 -0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00008 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00012 0.00012 -0.00022 -0.00022 -0.00021 -0.00003 -0.00005 -0.00062 -0.00053 -0.00022 0.00000 -0.00019 -0.00027 -0.00008 -0.00017 0.00078 0.00071 0.00068 0.00061 0.00005 0.00003 0.00015 0.00013 0.00005 0.00009 0.00015 0.00019 -0.00068 -0.00052 -0.00062 -0.00046 0.00010 0.00011 -0.00005 -0.00005 -0.00008 -0.00009 0.00007 0.00007 0.00009 0.00004 0.00011 0.00006 0.00005 0.00007 0.00006 0.00008 0.00017 -0.00004 0.00016 -0.00005 -0.00006 -0.00005 -0.00005 -0.00004 -0.00001 -0.00004 -0.00005 -0.00008 -0.00011 -0.00008 -0.00006 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 -0.00005 0.00000 -0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 0.00004 0.00010 0.00004 0.00010 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00001 0.00004 2.65864 2.77016 2.40273 2.64170 1.87841 2.67624 2.47713 2.70898 2.84838 2.67713 2.69568 2.83466 2.68269 2.68451 2.66497 2.06931 2.69071 2.77483 2.68655 2.66241 2.07123 2.67437 2.06896 2.64861 2.07007 2.10119 2.07101 2.66181 2.06702 2.66606 2.07047 2.66210 2.06956 2.69550 2.66878 2.06783 2.67349 2.07033 2.67696 2.07064 2.07119 2.09042 2.09043 2.07766 2.05724 1.89399 2.13178 2.14830 2.08441 2.04881 2.08175 2.12253 2.07207 2.07881 2.09771 2.10554 2.12780 2.07053 2.08280 2.11734 2.05948 2.10635 2.08092 2.08804 2.11423 2.11114 2.07732 2.09318 2.08315 2.09866 2.10123 2.09601 2.11492 2.07225 2.13345 2.12808 2.02139 2.09779 2.08873 2.09638 2.10284 2.06490 2.11544 2.09926 2.08852 2.09514 2.10081 2.06471 2.11765 1.97244 2.20696 2.10379 2.09804 2.09436 2.09079 2.08490 2.09208 2.10620 2.09553 2.09364 2.09401 2.09453 2.09476 2.09388 2.09320 2.09448 2.09549 1.93385 1.93406 1.83962 1.91829 1.91839 1.91833 -3.13658 0.00661 1.06569 -1.06858 3.14013 -3.14052 0.00103 -2.56320 0.70542 -3.04482 0.12213 0.07199 3.09024 -3.00596 0.01230 -2.35314 0.83921 0.72602 -2.36481 -0.03186 3.10338 -3.11340 0.02183 3.02744 -0.05442 0.01220 -3.06967 -2.67319 0.39899 0.41709 -2.79391 3.07439 -0.04277 0.00268 -3.11448 -3.09298 0.04117 -0.01896 3.11518 0.02645 -3.13376 -3.10861 0.01436 -3.13810 0.00273 0.00248 -3.13988 3.14157 -0.02392 0.00101 3.11870 -0.00241 3.13390 3.13815 -0.00873 -0.01780 -3.13424 3.06352 -0.05291 -0.00144 3.11489 -3.12439 -0.00806 3.14101 -0.00054 0.00016 -3.14139 0.00039 3.14076 -3.13576 0.00461 0.01403 -3.12842 3.13110 -0.01135 0.01847 -3.13016 -3.11544 0.01911 0.00003 3.14159 3.14013 -0.00150 3.14146 0.00109 0.00157 -3.13879 -0.01460 3.13244 3.12785 -0.00831 -0.00163 3.13452 -3.13619 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002833 0.000564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.186343e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 25 25 25 19 25 7 20 39 6 14 6 7 9 11 8 17 18 12 26 13 14 16 15 27 15 28 20 29 30 31 21 32 22 33 23 34 20 21 35 24 36 24 37 38 40 41 42 1.4069 1.4659 1.2715 1.3979 0.994 1.4162 1.3108 1.4335 1.5073 1.4167 1.4265 1.5 1.4196 1.4206 1.4102 1.095 1.4239 1.4684 1.4217 1.4089 1.096 1.4152 1.0948 1.4016 1.0954 1.1119 1.0959 1.4086 1.0938 1.4108 1.0956 1.4087 1.0952 1.4264 1.4123 1.0942 1.4148 1.0956 1.4166 1.0957 1.096 1.1062 1.1062 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 6 6 6 7 4 4 5 2 2 5 7 7 17 5 5 12 13 13 14 6 6 15 9 9 15 10 10 20 4 4 10 11 11 12 10 10 21 8 8 22 8 8 23 1 1 20 3 3 13 16 16 19 17 17 24 18 18 24 22 22 23 1 1 1 40 40 41 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 39 14 7 9 9 5 11 11 5 8 8 17 18 18 12 26 26 14 16 16 15 27 27 15 28 28 20 29 29 10 30 30 12 31 31 21 32 32 22 33 33 23 34 34 20 21 21 13 19 19 19 35 35 24 36 36 24 37 37 23 38 38 40 41 42 41 42 42 117.8724 108.5171 122.139 123.0938 119.4264 117.3847 119.2832 121.6044 118.7211 119.1077 120.1865 120.6414 121.9131 118.6333 119.3351 121.3154 117.994 120.6896 119.2282 119.6349 121.1368 120.9596 119.0213 119.9308 119.3551 120.2464 120.3899 120.0932 121.1754 118.7314 122.2401 121.9256 115.8199 120.195 119.6743 120.115 120.4841 118.3093 121.2059 120.2796 119.6623 120.0432 120.3676 118.3003 121.3307 113.0131 126.4489 120.538 120.2085 119.9983 119.7932 119.4564 119.8675 120.676 120.0647 119.9569 119.9784 120.0074 120.0211 119.9703 119.9317 120.0048 120.0628 110.8015 110.813 105.4026 109.9098 109.9147 109.9131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 25 25 19 19 19 39 39 14 14 6 6 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 2 2 5 5 7 7 18 18 7 7 17 17 5 5 26 26 14 14 16 16 13 13 16 16 13 13 14 14 6 6 27 27 9 9 28 28 10 10 29 29 10 10 32 32 8 8 33 33 8 8 34 34 1 1 21 21 1 1 20 20 17 17 36 36 18 18 37 1 1 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 19 19 25 25 25 20 20 6 6 14 14 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 20 21 40 41 42 13 19 5 11 10 30 4 11 4 11 2 8 2 8 12 26 12 26 15 27 15 27 17 18 17 18 22 33 22 33 23 34 23 34 15 28 15 28 20 29 20 29 4 30 4 30 21 32 21 32 12 31 12 31 11 31 11 31 3 19 3 19 19 35 19 35 24 36 24 36 24 37 24 37 3 13 3 13 16 35 16 35 23 38 23 38 22 38 22 -179.7195 0.3721 61.0722 -61.2124 179.9278 -179.9372 0.0618 -146.8248 40.448 -174.4423 6.9976 4.1355 177.0735 -172.2239 0.7141 -134.8696 48.0424 41.5594 -135.5286 -1.8283 177.8088 -178.3936 1.2434 173.4571 -3.123 0.6902 -175.8898 -153.1237 22.8905 23.933 -160.0529 176.1438 -2.4569 0.1568 -178.4439 -177.2098 2.3639 -1.0907 178.483 1.5103 -179.5534 -178.117 0.8193 -179.8026 0.1524 0.1388 -179.9062 179.9891 -1.3685 0.0487 178.6911 -0.1348 179.5617 179.8054 -0.498 -1.0192 -179.5763 175.5299 -3.0271 -0.0761 178.4746 -179.0108 -0.4602 179.9684 -0.0306 0.0122 -179.9868 0.0218 179.9555 -179.6658 0.2679 0.803 -179.2442 179.3983 -0.6489 1.0612 -179.3419 -178.4994 1.0975 0.0029 180.0019 179.9173 -0.0837 179.99 0.0569 0.0878 -179.8453 -0.837 179.4762 179.2102 -0.4766 -0.0938 179.5927 -179.6909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,24,22,23,12,15,17,18,9,11,16,21,13,14,10,8,5,6,20,19,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42OO1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s5;;s6;s9;s10;s4s10;s11s12;s10;s8;s8;s1;s3s13s19;s16s19;s17;s18;s22s23;s1;s9;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.797572 0.000000 2.686948 8.029242 0.000000 6.433649 3.852728 5.966887 0.000000 8.639228 2.372415 7.814957 2.469623 0.000000 7.845966 3.494550 7.205432 1.424550 1.409489 0.000000 8.264304 1.210334 7.323124 2.955773 1.496830 2.547417 0.000000 7.545531 2.371916 6.219405 3.155200 2.542577 3.161849 1.499377 0.000000 10.027779 2.990992 9.175361 3.736518 1.403412 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6.771111 0.000000 7.741258 4.921158 8.583970 5.752963 6.006510 6.436320 4.685753 3.447330 7.130141 6.132408 7.843515 8.409489 7.092014 6.235720 8.717003 5.481244 3.924168 2.174795 6.902561 7.437272 5.922146 3.443839 1.095735 2.181318 7.712968 7.123079 8.373243 9.287483 7.785889 7.020551 9.782769 4.954613 5.019718 2.526505 5.785867 4.349011 0.000000 7.374066 6.133937 7.590446 5.819316 6.368058 6.514674 5.429665 3.931459 7.502859 5.758494 7.752678 8.581733 6.327794 5.870810 8.687131 5.591243 3.440403 3.439772 6.556508 6.703682 6.016261 2.180285 2.182552 1.096026 7.714130 7.681749 8.145578 9.484772 6.776960 6.337787 9.659329 5.491517 4.345691 4.357400 6.243910 2.510288 2.513011 0.000000 2.122242 10.363837 0.994018 6.834001 9.239233 8.089376 9.360513 8.600624 10.514742 4.403726 8.460960 10.792201 3.238761 5.708343 9.837922 4.634167 8.084691 8.785525 2.444370 1.955730 3.851151 7.749311 8.460869 7.937931 3.518609 11.392326 7.802336 11.849267 3.605218 5.855770 10.267856 5.714076 8.216989 9.407565 4.563561 7.610365 8.846441 7.940383 0.000000 2.127049 9.654565 4.663285 7.131660 9.361402 8.518596 9.068943 8.460742 10.709972 5.218565 9.242853 11.288152 5.135777 6.613893 10.610612 4.270251 8.609088 8.139357 2.775718 4.086694 2.919775 8.446768 7.948275 8.107588 1.106200 11.396560 8.831191 12.359260 6.122348 7.370957 11.241375 4.836325 9.106117 8.309262 2.443010 8.822443 7.950315 8.231038 4.135148 0.000000 2.127196 9.394452 4.668043 7.134587 9.255397 8.547103 8.770984 7.899752 10.660069 5.221030 9.443589 11.381075 5.139490 6.617727 10.821567 4.269554 7.939139 7.421093 2.776888 4.090342 2.917248 7.511767 6.943865 6.992074 1.106206 11.269047 9.155130 12.469659 6.126994 7.370409 11.551377 4.832017 8.561487 7.702234 2.434425 7.837481 6.837390 6.924438 4.139890 1.811297 0.000000 2.052759 10.933087 4.524728 8.286247 10.567897 9.695753 10.253432 9.453313 11.949036 6.130989 10.411437 12.526876 5.709641 7.593817 11.811291 5.403661 9.397871 9.101811 3.337980 4.414358 4.005509 8.992340 8.664093 8.606424 1.099448 12.647694 9.956781 13.614762 6.568409 8.210931 12.426327 6.127287 9.901780 9.405797 3.740456 9.198728 8.613658 8.510852 3.718789 1.805822 1.805809 0.000000 0.3300064 0.1243478 0.1024703 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14250 LenP2D= 44409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.80D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1089.03664044988 -1089.08589010136 -0.049249651486 -1089.29340390252 -0.207513801160 -1089.33337940957 -0.039975507043 -1089.39002963939 -0.056650229817 -1089.39437870495 -0.004349065564 -1089.39514375852 -0.000765053574 -1089.39524127438 -0.000097515860 -1089.39526485429 -0.000023579906 -1089.39523720468 0.000027649608 -1089.39523720038 0.000000004300 -1089.39523796711 -0.000000766726 -1089.39523820815 -0.000000241043 -1089.39523826748 -0.000000059333 -1089.39523827120 -0.000000003718 -1089.39523827178 -0.000000000575 -1089.39523827179 -0.000000000015 -1089.39523827178 0.000000000008 -1089.39523827 18 1.085162058821e+03 -6.604518085784e+03 2.397457321099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04888738e+00 4.47942698e-01 7.30355085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006884166 -0.006883261 0.003555870 -0.024565630 -0.024957725 -0.072498325 0.019508152 -0.015032661 0.005953148 -0.014194764 0.005804922 -0.002162484 -0.004625425 -0.003694341 -0.002531192 0.017929140 0.002054493 0.003559648 0.023018761 0.020601591 0.063962976 -0.003654559 0.004537955 -0.007398682 -0.006520938 -0.004719440 -0.004090813 -0.014902846 -0.002709653 0.010994271 0.005450982 0.001432357 0.000044765 -0.011425279 0.004125393 0.000155489 -0.001452716 0.004818683 0.000746574 0.019149401 -0.003974006 -0.001335063 -0.005317822 0.009225820 0.005064238 0.000708993 0.010910285 -0.011781462 -0.005768903 0.005590642 0.004641050 0.003058967 -0.004826134 -0.008959956 -0.006347629 -0.012860929 0.013820156 -0.006312614 0.005750322 -0.003078249 -0.004416955 0.007245548 -0.005580190 -0.002749186 -0.001906088 0.010131852 0.006348568 -0.005344102 -0.007627294 0.005687772 -0.007040873 0.008268827 0.009193447 -0.009499238 0.005793045 -0.000779886 -0.002120198 -0.000761583 0.003916173 0.001894683 0.000113960 -0.004778332 0.001190101 0.000200398 -0.000466813 -0.000975139 0.001614666 -0.004947363 0.000788621 -0.000511492 -0.000795851 0.003328028 0.001553748 -0.002104585 -0.000276021 0.001175065 -0.002406910 0.002627781 0.001058305 -0.000401579 0.001022517 -0.001809010 0.002901425 0.002823371 -0.003168796 -0.001172906 -0.000482192 0.004708630 0.003254791 -0.001888036 -0.001196229 0.002318042 -0.002380104 0.002461546 -0.004699356 0.001799073 0.000055701 0.001868977 0.007827900 -0.001351148 -0.000905908 0.001543438 -0.007791327 0.004516996 0.004626613 -0.006000633 0.072498325 0.011345242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.41686598902 -1089.41688186533 -0.000015876308 -1089.41688170412 0.000000161210 -1089.41688195279 -0.000000248672 -1089.41688198965 -0.000000036861 -1089.41688199755 -0.000000007898 -1089.41688199791 -0.000000000365 -1089.41688199792 -0.000000000010 -1089.41688199794 -0.000000000014 -1089.41688200 9 1.084036857162e+03 -6.480512882893e+03 2.336166383652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820674 -18.794045 -18.745625 -14.003199 -9.982293 -9.980627 -9.975269 -9.971496 -9.951067 -9.949355 -9.922045 -9.921782 -9.916854 -9.915606 -9.915562 -9.915147 -9.913715 -9.912041 -9.911851 -9.910568 -9.910560 -9.910226 -9.909773 -9.908834 -9.907350 -0.999133 -0.968400 -0.939065 -0.862820 -0.790272 -0.779850 -0.774200 -0.714051 -0.701317 -0.689383 -0.681973 -0.679870 -0.677439 -0.652410 -0.596498 -0.587054 -0.567183 -0.558439 -0.553427 -0.542911 -0.526428 -0.501198 -0.495698 -0.479529 -0.477181 -0.458201 -0.434940 -0.434139 -0.430895 -0.421689 -0.413189 -0.411014 -0.407268 -0.402899 -0.391038 -0.387748 -0.382627 -0.377127 -0.374616 -0.361471 -0.355763 -0.349435 -0.346868 -0.339377 -0.329684 -0.319120 -0.314844 -0.313140 -0.310111 -0.306255 -0.305932 -0.305152 -0.299637 -0.279240 -0.245311 -0.233414 -0.231503 -0.229373 -0.218518 -0.198504 -0.194968 -0.188344 -0.101670 -0.082802 -0.044880 -0.040342 -0.039229 -0.029434 0.004936 0.007502 0.011090 0.073563 0.077824 0.089271 0.093009 0.096737 0.099307 0.105855 0.108253 0.113395 0.129281 0.132809 0.133913 0.135547 0.137288 0.145003 0.148483 0.151757 0.153298 0.156967 0.162275 0.168062 0.177341 0.185647 0.194990 0.200109 0.206529 0.211702 0.213315 0.216684 0.225591 0.231023 0.239363 0.243005 0.248904 0.252304 0.263492 0.265393 0.269361 0.275235 0.277219 0.285005 0.291501 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4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13228 0.85945 0.93733 0.90331 1.04123 1.28082 1.11715 0.26389 0.45736 0.32382 1.13255 0.85914 0.97583 0.87813 1.04364 1.28448 1.03050 0.34643 0.42173 0.24899 1.13230 0.85945 0.94798 0.90051 1.00747 1.29322 1.15620 0.21994 0.51047 0.40668 1.15965 0.83037 0.87312 0.77442 0.93240 0.90981 1.10291 -0.05596 0.28581 0.27175 1.17433 0.81379 0.74979 0.47570 0.91930 0.87455 0.81587 -0.12206 -0.01374 0.14383 1.17439 0.81384 0.76376 0.41186 0.85581 0.90125 0.81717 -0.06842 0.03043 0.14329 1.17460 0.81362 0.78713 0.42967 0.76804 0.88561 0.81763 0.14152 0.09421 0.10636 1.17438 0.81387 0.75596 0.45077 0.81906 0.86397 0.91756 0.10910 -0.00239 -0.25767 1.17441 0.81399 0.75575 0.55656 0.92910 0.87959 0.79545 0.13466 0.11488 0.19484 1.17434 0.81395 0.75464 0.43055 0.90162 0.80664 0.90459 -0.14455 0.15286 -0.29993 1.17436 0.81403 0.75061 0.54269 0.93369 0.88803 0.79730 0.10699 0.12744 0.23455 1.17439 0.81415 0.75266 0.53798 0.93345 0.87286 0.80450 0.12407 0.06526 0.17470 1.17432 0.81403 0.74671 0.56780 0.90325 0.80350 0.92709 0.12881 0.25046 0.17914 1.17445 0.81398 0.77038 0.55224 0.90918 0.75006 0.91179 0.02562 0.20687 0.26632 1.17443 0.81410 0.75645 0.54066 0.91198 0.89337 0.79377 -0.02051 0.15821 0.20468 1.17436 0.81397 0.74944 0.59349 0.92523 0.77191 0.91524 0.11582 0.20328 0.14779 1.17440 0.81394 0.75519 0.56794 0.79925 0.88133 0.92390 0.19531 0.14095 0.09365 1.17440 0.81401 0.75489 0.56148 0.79628 0.85414 0.95335 0.15770 0.09667 0.20695 1.17440 0.81398 0.76930 0.31829 0.75948 0.84925 0.93802 -0.00732 0.18829 -0.00954 1.17438 0.81394 0.76796 0.33345 0.88416 0.84135 0.82733 -0.01080 0.17910 0.03396 1.17431 0.81409 0.74648 0.52618 0.91315 0.81460 0.91114 0.00015 0.26759 0.13857 1.17441 0.81413 0.75483 0.52510 0.80520 0.86526 0.93745 0.16714 0.04884 0.14977 1.17441 0.81414 0.75397 0.53613 0.81087 0.87661 0.91916 0.19188 0.14623 0.01203 1.17444 0.81414 0.75811 0.53663 0.80344 0.87514 0.91460 0.20717 0.15735 -0.01008 1.17436 0.81431 0.74943 0.68806 0.93560 0.93743 0.75854 0.20324 0.17114 0.09190 0.51259 0.22217 0.51470 0.23860 0.51532 0.25134 0.51024 0.23577 0.51412 0.25937 0.51547 0.25505 0.50935 0.21450 0.51533 0.23657 0.51141 0.21831 0.51431 0.24269 0.51585 0.25548 0.51591 0.25570 0.51585 0.25517 0.47218 0.14619 0.51102 0.25740 0.51111 0.25801 0.51249 0.24133 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.316660 -0.221422 -0.434203 -0.084280 0.168634 0.156622 -0.018394 0.355371 -0.349219 0.505279 -0.369694 -0.254021 -0.495105 -0.380889 -0.227134 -0.410530 -0.345861 -0.369866 0.205870 0.155159 -0.306264 -0.242137 -0.235426 -0.230940 -0.523997 0.265236 0.246701 0.233344 0.253985 0.226508 0.229478 0.276152 0.248104 0.270282 0.243003 0.228674 0.228391 0.228980 0.381631 0.231581 0.230884 0.246177 0.00000 2.00909623e+00 -2.42821502e-01 4.32347178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1066 -0.6172 1.0989 5.2599 -121.8188 -135.7292 -146.2272 -15.8997 -25.9757 3.8815 12.7729 -1.1374 -11.6354 -15.8997 -25.9757 3.8815 194.7779 18.8346 -31.6181 -6.2876 23.4682 -44.7822 34.5776 -1.7163 1.5903 -2.7334 -7747.5995 -2975.1721 -1312.5178 -289.9677 -734.5120 -55.1073 -245.8331 -402.6830 -340.0489 -2122.7152 -1904.2992 -692.4714 -92.8309 -148.0478 0.2048 0 -1089.416882 4.268E-9 8.91E-6 9.4963356,-0.8456645,-8.6506711,-11.8210362,-19.3122963,2.8858216 C01 [X(C21H17N1O3)] 2.0090962 -0.2428215 0.4323472 @ 0.000007187 -0.000001947 0.000000837 -0.000005252 0.000000033 -0.000017268 0.000002551 -0.000000980 -0.000005423 -0.000007215 0.000001916 0.000025270 -0.000000057 0.000013450 0.000011263 0.000025381 -0.000021315 -0.000011143 0.000009869 -0.000003950 -0.000000316 0.000002525 -0.000007666 0.000021004 0.000009181 -0.000000301 -0.000000331 0.000028752 -0.000010766 0.000005484 -0.000026401 0.000015967 0.000007203 -0.000007686 -0.000009878 -0.000010442 -0.000005306 -0.000000552 -0.000006351 -0.000034122 0.000024376 -0.000015302 0.000027936 0.000006782 0.000001085 -0.000009351 -0.000000240 0.000000550 -0.000009372 0.000011711 -0.000013831 0.000004794 -0.000006394 -0.000005242 -0.000004546 -0.000001766 -0.000005555 -0.000006119 0.000000335 0.000007200 0.000005493 0.000004979 0.000000550 0.000003375 -0.000008958 -0.000004590 -0.000003971 0.000007090 -0.000000823 -0.000001350 0.000001376 0.000007011 -0.000002982 0.000004617 0.000006769 -0.000006931 0.000006334 -0.000000102 0.000002098 0.000000697 -0.000004504 -0.000002570 -0.000003180 -0.000001985 -0.000000052 -0.000002582 0.000002296 0.000009185 -0.000005048 -0.000004184 -0.000003240 -0.000001953 -0.000003186 0.000003277 -0.000001290 -0.000000027 0.000000258 -0.000001505 -0.000000034 0.000000259 0.000000729 0.000000134 -0.000000737 -0.000004928 0.000001560 -0.000001021 0.000000408 0.000000685 -0.000000603 -0.000000891 0.000000075 -0.000000605 0.000001170 0.000000535 -0.000003407 0.000000191 0.000005056 -0.000001039 -0.000000148 0.000001125 0.000001043 -0.000004234 0.000001710 0.000000769 -0.000001694 0.000003234 314.2295999999998 AuxInfo=1/0/N:25,24,22,23,12,15,17,18,9,11,16,21,13,14,10,8,5,6,20,19,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42OO1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s5;;s6;s9;s10;s4s10;s11s12;s10;s8;s8;s1;s3s13s19;s16s19;s17;s18;s22s23;s1;s9;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000218730 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:25,24,22,23,12,15,17,18,9,11,16,21,13,14,10,8,5,6,20,19,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42OO1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s5;;s6;s9;s10;s4s10;s11s12;s10;s8;s8;s1;s3s13s19;s16s19;s17;s18;s22s23;s1;s9;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9145.inp" -scrdir="/scratch/" chk=000218730-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 000218730 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000030 0.096499 0.026757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.641052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1970.8927608585 284 668 284 87 87 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,24,22,23,12,15,17,18,9,11,16,21,13,14,10,8,5,6,20,19,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42OO1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s5;;s6;s9;s10;s4s10;s11s12;s10;s8;s8;s1;s3s13s19;s16s19;s17;s18;s22s23;s1;s9;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.567848 0.000000 2.676661 9.777297 0.000000 6.523625 4.006694 6.114906 0.000000 8.889948 2.398536 8.496276 2.459012 0.000000 7.911321 3.608091 7.305590 1.416209 1.433542 0.000000 8.745123 1.271463 8.719772 2.950739 1.507266 2.585819 0.000000 7.979043 2.405147 8.007464 3.065057 2.612783 3.219545 1.500042 0.000000 10.250222 2.905015 9.731799 3.746193 1.416693 2.461227 2.498642 3.756514 0.000000 4.224350 6.117010 3.728259 2.434754 4.860544 3.748844 5.084410 4.626138 6.154670 0.000000 8.544810 4.773902 7.607739 2.481502 2.460739 1.426477 3.869131 4.596806 2.815156 4.379953 0.000000 10.736998 4.274766 9.949920 4.265491 2.464261 2.854574 3.814278 4.980666 1.410240 6.552170 2.448145 0.000000 3.667470 7.478945 2.426991 3.704731 6.078776 4.880029 6.391745 5.832473 7.307902 1.423872 5.262407 7.560298 0.000000 5.691172 5.256991 4.921905 1.310847 3.611290 2.387283 4.135056 3.937388 4.817712 1.468359 2.973462 5.130030 2.495051 0.000000 9.952885 5.043107 8.966672 3.765892 2.840605 2.467303 4.345423 5.317033 2.438922 5.784730 1.408893 1.415208 6.645453 4.363386 0.000000 3.769496 5.899714 4.227580 2.904781 5.183369 4.317084 5.068387 4.563521 6.550485 1.421658 5.187290 7.148693 2.459757 2.517143 6.555743 0.000000 7.778193 3.657022 7.418574 3.139045 3.064264 3.313392 2.552829 1.419632 4.152512 4.347285 4.515489 5.150766 5.313410 3.609808 5.296353 4.638003 0.000000 7.875525 2.861922 8.330995 4.040206 3.869451 4.460062 2.512055 1.420571 4.975192 5.167239 5.876921 6.268639 6.366261 4.834764 6.643415 4.739004 2.451408 0.000000 1.406887 8.288277 2.445955 5.121421 7.501139 6.505755 7.420342 6.716218 8.853522 2.824269 7.155372 9.332512 2.446582 4.292543 8.563440 2.436188 6.516088 6.748266 0.000000 2.362839 8.455181 1.397925 4.879886 7.291806 6.152888 7.441559 6.768095 8.574769 2.448092 6.602169 8.893244 1.401587 3.782406 7.997237 2.829703 6.319961 7.064640 1.426397 0.000000 2.516873 7.101030 3.737990 4.312222 6.570818 5.724484 6.346731 5.716253 7.945947 2.457010 6.550690 8.553483 2.840388 3.806320 7.930823 1.408565 5.770125 5.645887 1.412259 2.464994 0.000000 7.467753 4.821880 7.162332 4.140970 4.468204 4.581059 3.840688 2.454688 5.553219 4.654638 5.734218 6.520973 5.381239 4.285421 6.593811 4.878917 1.410814 2.827029 6.346694 6.181567 5.755213 0.000000 7.550583 4.252007 8.087211 4.848670 5.051788 5.461096 3.812993 2.454779 6.192619 5.412455 6.850934 7.434480 6.407233 5.345374 7.713418 4.957044 2.828435 1.408730 6.566363 6.924006 5.611626 2.451167 0.000000 7.340317 5.063429 7.506218 4.893206 5.295698 5.513390 4.333788 2.835435 6.436278 5.175744 6.792603 7.544856 5.938963 5.107202 7.694633 5.025755 2.447813 2.446888 6.363178 6.487928 5.667650 1.414756 1.416583 0.000000 1.465913 9.843246 4.141218 7.239024 9.495963 8.650734 9.172456 8.407265 10.877520 5.161855 9.407463 11.479406 4.902136 6.609838 10.801026 4.341994 8.405340 8.076271 2.461010 3.718484 2.935605 8.077274 7.715541 7.715996 0.000000 11.021550 2.642595 10.637416 4.611225 2.159266 3.442360 2.650238 3.944955 1.095031 7.019598 3.909735 2.182706 8.219531 5.743651 3.438177 7.291064 4.503617 5.005299 9.641247 9.447860 8.658432 5.857733 6.254684 6.617111 11.565431 0.000000 8.048812 5.702725 6.931162 2.712348 3.451054 2.180175 4.757500 5.316573 3.909369 4.028560 1.096047 3.439604 4.702319 2.757685 2.174231 4.986694 5.119015 6.534181 6.699103 6.027616 6.260561 6.196461 7.399604 7.255135 9.000145 5.003298 0.000000 11.824538 4.957221 10.993955 5.359536 3.453729 3.949392 4.676334 5.887435 2.177829 7.638046 3.441573 1.094843 8.619616 6.209829 2.183839 8.238224 6.069246 7.144250 10.420847 9.962519 9.641742 7.425288 8.327367 8.452042 12.566680 2.520663 4.345574 0.000000 4.516980 7.915241 2.643143 4.038136 6.253571 4.987031 6.754981 6.248689 7.366082 2.200505 5.132215 7.456474 1.095431 2.729704 6.442307 3.461032 5.546463 6.954563 3.433122 2.154183 3.935683 5.638826 7.014345 6.396789 5.846209 8.327441 4.472656 8.470662 0.000000 6.219832 5.917626 4.960900 2.120430 3.963953 2.667671 4.730598 4.565083 4.975794 2.194228 2.807108 5.047662 2.659047 1.111913 4.116866 3.484516 3.964796 5.611747 4.873051 4.057965 4.650398 4.602720 6.068267 5.628839 7.293827 5.965548 2.403592 6.072534 2.422026 0.000000 10.535404 6.109614 9.371452 4.647915 3.936475 3.455907 5.440981 6.393057 3.434493 6.443867 2.171378 2.181800 7.156323 5.063443 1.095936 7.309838 6.293213 7.726657 9.172875 8.506841 8.644515 7.544381 8.771212 8.693999 11.448297 4.349615 2.498839 2.518954 6.834863 4.661481 0.000000 4.689710 4.972168 5.321051 2.570971 4.551229 3.903921 4.276288 3.908137 5.917042 2.166210 4.943111 6.645675 3.440318 2.715605 6.226279 1.093824 4.294225 4.003713 3.437449 3.923129 2.185647 4.723940 4.444064 4.786519 5.033550 6.567367 4.942348 7.717353 4.353948 3.811366 7.068886 0.000000 8.148971 3.976724 7.454167 2.990202 2.727828 2.832524 2.773894 2.180668 3.651916 4.395145 3.802985 4.435880 5.267274 3.379171 4.493819 4.977367 1.095647 3.444027 6.835296 6.430895 6.203030 2.176834 3.923986 3.440933 8.917295 4.149733 4.419935 5.338348 5.300673 3.457287 5.429352 4.728266 0.000000 8.316641 2.547121 9.001521 4.501137 4.140191 4.860170 2.682248 2.166229 5.137643 5.749978 6.267233 6.480152 7.033544 5.442433 6.955976 5.138625 3.433954 1.095163 7.224528 7.681250 5.997048 3.921752 2.188226 3.448512 8.366856 5.042800 6.964053 7.302185 7.694246 6.304805 8.045827 4.245623 4.335024 0.000000 2.812826 7.250232 4.626486 4.975717 7.060112 6.363957 6.657963 6.035591 8.435259 3.446813 7.284053 9.143098 3.934630 4.686539 8.625143 2.171767 6.286168 5.728144 2.183730 3.460063 1.094246 6.244938 5.663631 5.931347 2.645608 9.059902 7.075691 10.218522 5.029924 5.614844 9.384347 2.520262 6.847219 5.918551 0.000000 7.605202 5.777176 6.983740 4.673692 5.120446 5.075889 4.724912 3.446702 6.123441 4.912938 6.050436 6.934513 5.377541 4.562964 6.897260 5.361923 2.175844 3.922535 6.535569 6.176355 6.168843 1.095569 3.444002 2.179623 8.351639 6.494245 6.412979 7.811514 5.460611 4.646267 7.758782 5.399913 2.506446 5.017157 6.771110 0.000000 7.741257 4.921158 8.583970 5.752963 6.006510 6.436319 4.685753 3.447330 7.130141 6.132408 7.843515 8.409489 7.092014 6.235720 8.717003 5.481243 3.924168 2.174795 6.902561 7.437272 5.922146 3.443839 1.095735 2.181319 7.712968 7.123079 8.373243 9.287482 7.785889 7.020551 9.782769 4.954612 5.019718 2.526505 5.785866 4.349011 0.000000 7.374065 6.133937 7.590445 5.819316 6.368058 6.514674 5.429665 3.931459 7.502859 5.758493 7.752677 8.581733 6.327793 5.870810 8.687131 5.591243 3.440403 3.439773 6.556508 6.703681 6.016261 2.180284 2.182553 1.096026 7.714129 7.681749 8.145578 9.484772 6.776960 6.337787 9.659329 5.491516 4.345691 4.357401 6.243909 2.510287 2.513012 0.000000 2.122243 10.363838 0.994019 6.834001 9.239233 8.089377 9.360513 8.600624 10.514742 4.403726 8.460960 10.792201 3.238761 5.708344 9.837923 4.634167 8.084691 8.785526 2.444370 1.955731 3.851152 7.749312 8.460870 7.937931 3.518609 11.392326 7.802337 11.849267 3.605218 5.855771 10.267856 5.714077 8.216990 9.407566 4.563561 7.610364 8.846441 7.940383 0.000000 2.127049 9.654565 4.663284 7.131659 9.361402 8.518596 9.068943 8.460742 10.709973 5.218565 9.242853 11.288152 5.135777 6.613893 10.610612 4.270250 8.609087 8.139357 2.775717 4.086694 2.919775 8.446767 7.948275 8.107588 1.106200 11.396560 8.831190 12.359260 6.122347 7.370957 11.241375 4.836325 9.106117 8.309262 2.443009 8.822442 7.950314 8.231038 4.135148 0.000000 2.127195 9.394453 4.668042 7.134587 9.255398 8.547104 8.770984 7.899753 10.660070 5.221030 9.443589 11.381076 5.139490 6.617728 10.821568 4.269554 7.939139 7.421093 2.776888 4.090342 2.917249 7.511767 6.943866 6.992075 1.106205 11.269047 9.155130 12.469659 6.126994 7.370410 11.551377 4.832018 8.561488 7.702235 2.434425 7.837481 6.837390 6.924438 4.139890 1.811297 0.000000 2.052759 10.933086 4.524728 8.286247 10.567897 9.695753 10.253432 9.453313 11.949036 6.130989 10.411437 12.526876 5.709641 7.593817 11.811292 5.403661 9.397871 9.101811 3.337979 4.414359 4.005509 8.992340 8.664093 8.606424 1.099447 12.647693 9.956781 13.614762 6.568409 8.210931 12.426327 6.127287 9.901781 9.405797 3.740455 9.198727 8.613657 8.510852 3.718789 1.805822 1.805809 0.000000 C21H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,24,22,23,12,15,17,18,9,11,16,21,13,14,10,8,5,6,20,19,7,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:42OO1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s7;s5;;s6;s9;s10;s4s10;s11s12;s10;s8;s8;s1;s3s13s19;s16s19;s17;s18;s22s23;s1;s9;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300064 0.1243478 0.1024703 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= 17020 NPrTT= 88147 LenC2= 14250 LenP2D= 44409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.80D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1089.07470960651 -1089.03771894726 0.036990659250 -1089.24441905837 -0.206700111112 -1089.31313781832 -0.068718759947 -1089.40452361858 -0.091385800262 -1089.41446731645 -0.009943697873 -1089.41606161728 -0.001594300825 -1089.41679802870 -0.000736411421 -1089.41686295526 -0.000064926559 -1089.41686680556 -0.000003850305 -1089.41685860922 0.000008196347 -1089.41685842409 0.000000185129 -1089.41685895276 -0.000000528673 -1089.41685903266 -0.000000079898 -1089.41685906216 -0.000000029503 -1089.41685906533 -0.000000003169 -1089.41685906545 -0.000000000115 -1089.41685906550 -0.000000000053 -1089.41685906551 -0.000000000011 -1089.41685907 19 1.084036987408e+03 -6.480513069286e+03 2.336166461954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517694. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.30D+03 2.26D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.66D+02 2.15D+00. 126 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.18D+00 7.28D-02. 126 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 8.75D-04 1.54D-03. 99 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.07D-07 2.25D-05. 16 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.15D-11 2.32D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.15D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 622 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.046 -52.006 243.892 -18.943 -30.613 177.906 774.913 -96.058 460.199 -90.729 -113.347 388.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4949.200S 2017-11-28T21:57:47.000+01:00 -18.82067 -18.79405 -18.74563 -14.00320 -9.98229 -9.98063 -9.97526 -9.97149 -9.95107 -9.94935 -9.92204 -9.92179 -9.91685 -9.91561 -9.91556 -9.91515 -9.91371 -9.91204 -9.91185 -9.91056 -9.91055 -9.91023 -9.90977 -9.90883 -9.90735 -0.99913 -0.96840 -0.93907 -0.86282 -0.79027 -0.77985 -0.77419 -0.71405 -0.70132 -0.68939 -0.68197 -0.67987 -0.67744 -0.65241 -0.59650 -0.58705 -0.56718 -0.55844 -0.55342 -0.54291 -0.52643 -0.50120 -0.49570 -0.47953 -0.47718 -0.45820 -0.43494 -0.43414 -0.43089 -0.42169 -0.41319 -0.41101 -0.40727 -0.40290 -0.39104 -0.38775 -0.38263 -0.37713 -0.37461 -0.36147 -0.35577 -0.34943 -0.34687 -0.33938 -0.32968 -0.31912 -0.31484 -0.31314 -0.31011 -0.30626 -0.30593 -0.30515 -0.29964 -0.27924 -0.24531 -0.23342 -0.23150 -0.22937 -0.21852 -0.19850 -0.19497 -0.18834 -0.10167 -0.08280 -0.04488 -0.04034 -0.03923 -0.02944 0.00494 0.00750 0.01109 0.07356 0.07782 0.08927 0.09301 0.09674 0.09931 0.10585 0.10825 0.11340 0.12928 0.13281 0.13392 0.13554 0.13728 0.14501 0.14849 0.15176 0.15330 0.15697 0.16227 0.16806 0.17733 0.18564 0.19500 0.20012 0.20653 0.21170 0.21330 0.21668 0.22560 0.23103 0.23938 0.24302 0.24891 0.25228 0.26352 0.26539 0.26936 0.27524 0.27721 0.28501 0.29147 0.29506 0.29777 0.30397 0.31213 0.31708 0.33092 0.33427 0.33756 0.34244 0.34583 0.34899 0.35021 0.35609 0.35939 0.36638 0.36728 0.37363 0.37479 0.37769 0.38161 0.38531 0.38734 0.38923 0.39505 0.40141 0.40616 0.40987 0.41149 0.41675 0.42275 0.42745 0.43125 0.43473 0.43767 0.43927 0.45201 0.45959 0.46959 0.47701 0.48534 0.49257 0.49669 0.50435 0.51607 0.51810 0.52999 0.53485 0.55195 0.55363 0.56202 0.58051 0.58857 0.59712 0.61297 0.61577 0.62404 0.62752 0.63210 0.64300 0.65603 0.66954 0.67815 0.68122 0.69077 0.69745 0.70630 0.71348 0.72481 0.72942 0.76445 0.77770 0.79590 0.80025 0.81951 0.83162 0.85372 0.86396 0.87969 0.89860 0.90639 0.91172 0.91546 0.93103 0.94473 0.94906 0.95714 0.96805 0.97770 0.97918 0.98645 0.99258 1.02085 1.02774 1.02923 1.05204 1.06123 1.06283 1.08508 1.10025 1.10921 1.11729 1.12971 1.13941 1.14528 1.17235 1.18775 1.19578 1.21517 1.26191 1.26854 1.27565 1.30092 1.34693 1.35591 1.44617 1.46418 1.49838 1.54814 1.67776 1.72480 1.76553 22.25497 22.31349 22.41825 22.49284 22.50739 22.52527 22.55460 22.56163 22.56788 22.57629 22.59943 22.61924 22.65911 22.65997 22.67795 22.68939 22.69751 22.72237 22.77235 22.77604 22.78135 31.57086 41.51715 41.53285 41.55386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.316647 -0.221441 -0.434205 -0.084339 0.168443 0.156955 -0.018397 0.355431 -0.349098 0.505347 -0.369783 -0.254008 -0.494993 -0.380819 -0.227158 -0.410696 -0.345928 -0.369911 0.205758 0.155087 -0.306156 -0.242093 -0.235458 -0.230992 -0.524013 0.265201 0.246696 0.233337 0.253961 0.226473 0.229474 0.276197 0.248146 0.270264 0.243011 0.228668 0.228401 0.228994 0.381632 0.231590 0.230901 0.246169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.316647 -0.221441 -0.052572 -0.084339 0.168443 0.156955 -0.018397 0.355431 -0.083897 0.505347 -0.123087 -0.020670 -0.241032 -0.154346 0.002317 -0.134498 -0.097782 -0.099647 0.205758 0.155087 -0.063145 -0.013425 -0.007057 -0.001998 0.184645 0.00000 -2.03793686e+00 8.64645056e-02 3.48074188e-01 4.04045967e+02 -5.20055520e+01 2.43891742e+02 -1.89431169e+01 -3.06129926e+01 1.77905883e+02 -8.7277 -4.9065 -1.6934 -0.0003 0.0001 0.0007 16.5424 21.9915 29.0592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3849 21.9032 29.0340 42.7117 58.3689 71.9827 84.4496 110.7502 133.7988 137.9163 158.8508 173.1868 199.8687 212.3378 221.5881 249.4440 272.1532 297.2108 299.8279 328.8446 351.3203 376.6828 403.5488 418.2604 434.9395 447.0640 476.7687 484.8364 485.5008 514.2767 540.4220 573.4605 583.7150 613.3268 614.2167 618.8287 636.1680 681.5406 700.6309 703.8994 726.8959 731.4772 756.5843 757.5077 784.7810 805.7281 816.4003 839.2826 859.2708 871.3637 875.8441 916.1073 943.2574 946.2911 953.2779 955.4785 982.0412 985.1515 987.6194 989.9181 990.3887 1001.6904 1024.4999 1043.5992 1081.1727 1090.4142 1109.4079 1117.0513 1148.7772 1153.1042 1161.5014 1172.2073 1172.9402 1185.0218 1190.2234 1194.7581 1238.8486 1251.1062 1261.9040 1294.1855 1311.0042 1315.4583 1346.2594 1371.1923 1385.9795 1406.3463 1426.2903 1434.5812 1438.9932 1458.1000 1466.2290 1470.4531 1476.3072 1477.5713 1501.0822 1537.9738 1561.5764 1579.0886 1588.2638 1592.7605 1608.5669 1612.4293 1631.6863 2938.6235 2972.8537 3065.7898 3124.9393 3125.9877 3133.1341 3133.8144 3140.4393 3145.2842 3149.5015 3150.6099 3153.0425 3156.0214 3166.6278 3167.9846 3174.0632 3519.8817 5.0143 5.7915 5.9212 4.7763 4.7529 4.3447 3.8965 4.9442 5.7953 4.8783 4.7130 3.2055 5.2040 4.3273 1.2850 5.7369 3.4879 6.1041 5.5691 4.6045 6.4354 4.1599 2.8518 4.7410 4.3902 2.9657 5.8238 2.8421 1.3544 5.1092 4.5522 5.0913 4.6050 5.6069 4.5584 6.6333 6.3551 4.5410 1.6096 5.6233 3.6094 4.9000 1.8699 2.4866 3.0176 2.7149 1.3688 4.3476 1.2474 1.6402 1.5227 5.2275 2.3381 1.8013 1.4374 1.3400 1.5932 1.3664 1.4121 5.9353 8.4688 1.3339 2.2164 2.1672 1.6503 2.4442 2.1324 1.2552 1.4454 2.2785 1.4046 1.0636 1.0642 1.1579 1.9265 2.0953 1.8513 1.8718 1.9998 2.2965 2.1253 1.3760 2.3005 6.0801 9.2390 3.1549 2.3800 2.2941 1.2017 2.6133 1.0510 1.6835 1.6072 2.2284 3.0807 10.4333 6.7483 7.6347 6.2483 6.5111 6.0719 6.4530 6.7569 1.0861 1.0321 1.1047 1.0848 1.0856 1.1007 1.0880 1.0893 1.0927 1.0919 1.0943 1.0878 1.0960 1.1012 1.1003 1.0963 1.0646 0.0008 0.0016 0.0029 0.0051 0.0095 0.0133 0.0164 0.0357 0.0611 0.0547 0.0701 0.0566 0.1225 0.1150 0.0372 0.2103 0.1522 0.3177 0.2950 0.2934 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