Gaussian 09 GINC-KIMIK2025 CBGUSER 000216220 EM64L-G09RevD.01 22-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 307.2172031999998 0 1 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,9,24,20,14,11,19,10,23,8,7,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.2,22.2/rA:39FONN2N2N1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s7;s8;s7;s9;s10;s10;s3s5;s11;s11;s12;s13;s17s18;s4s5;s15;s16;s1s21s22;s6s19;s7;s8;s9;s9;s12;s13;s2;s14;s15;s16;s17;s18;s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23344.inp" -scrdir="/scratch/" chk=000216220.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 000216220 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 19 16 14 14 14 14 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 18.9984033 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 8 31 4 7 14 20 14 20 24 8 10 25 9 26 11 27 28 12 13 15 16 17 29 18 30 32 21 33 22 34 19 35 19 36 24 39 23 37 23 38 1.3342 1.4406 0.9811 1.3654 1.4842 1.4123 1.3646 1.3514 1.4028 1.156 1.5592 1.5167 1.1328 1.5373 1.1142 1.5028 1.1112 1.1107 1.4034 1.4025 1.4042 1.4051 1.3957 1.0906 1.3955 1.0954 1.0791 1.3967 1.0908 1.3959 1.0903 1.4047 1.0913 1.4048 1.0917 1.434 1.0814 1.3977 1.0895 1.3985 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 7 3 14 3 3 3 8 8 10 2 2 2 7 7 9 8 8 8 11 11 27 7 7 12 9 9 15 10 10 17 10 10 18 3 3 5 11 11 21 11 11 22 12 12 19 13 13 19 17 17 18 4 4 5 15 15 23 16 16 23 1 1 21 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 31 7 14 14 20 20 8 10 25 10 25 25 7 9 26 9 26 26 11 27 28 27 28 28 12 13 13 15 16 16 17 29 29 18 30 30 5 32 32 21 33 33 22 34 34 19 35 35 19 36 36 18 24 24 5 39 39 23 37 37 23 38 38 21 22 22 110.5651 122.5614 109.465 127.9504 104.8443 105.031 110.0245 110.6166 106.3883 113.1126 106.3245 110.0741 101.3068 109.2899 109.1182 113.324 111.8164 111.44 110.8451 110.5385 109.5486 110.0179 110.7132 105.0297 118.7289 121.3524 119.9173 120.0916 119.9944 119.9135 120.2375 120.4544 119.308 120.2046 120.0724 119.7148 108.5107 124.6833 126.8055 120.5722 119.9968 119.4305 120.5558 120.0155 119.4286 119.6004 120.2567 120.1426 119.6629 120.1771 120.1595 120.3767 119.7763 119.847 112.1459 124.8401 123.014 117.9778 120.7846 121.2373 117.9919 120.8057 121.2023 118.5162 118.4949 122.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 6 6 24 24 19 19 35 35 -1 -2 179.9848 estimate D2E/DX2|estimate D2E/DX2 180.0847 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 31 31 31 7 14 4 4 4 14 14 14 4 4 7 7 3 3 20 20 14 14 3 3 3 10 10 10 25 25 25 3 3 8 8 25 25 2 2 2 7 7 7 26 26 26 8 8 27 27 28 28 7 7 13 13 7 7 12 12 9 9 16 16 9 9 15 15 10 10 29 29 10 10 30 30 11 11 33 33 11 11 34 34 12 12 35 35 13 13 36 36 15 15 37 37 16 16 38 38 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 8 8 8 4 4 7 7 7 7 7 7 14 14 14 14 20 20 14 14 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 7 9 26 20 20 8 10 25 8 10 25 5 32 5 32 5 39 3 32 4 39 2 9 26 2 9 26 2 9 26 12 13 12 13 12 13 11 27 28 11 27 28 11 27 28 15 16 15 16 15 16 17 29 17 29 18 30 18 30 21 33 21 33 22 34 22 34 19 35 19 35 19 36 19 36 23 37 23 37 23 38 23 38 18 24 18 24 17 24 17 24 1 22 1 22 1 21 1 21 173.0423 -67.1056 54.9808 178.876 0.4964 -57.4075 68.2893 -172.1799 120.6549 -113.6483 5.8825 -0.584 179.1817 -178.852 0.9137 -0.2505 179.7557 0.4032 -179.3562 -0.1004 179.8936 -79.479 163.5799 36.6124 156.2559 39.3147 -87.6527 35.334 -81.6072 151.4254 120.9411 -59.4895 -115.1176 64.4518 3.6553 -176.7752 70.4779 -167.2592 -51.9889 -177.3669 -55.104 60.1662 -50.202 72.061 -172.6688 -97.6106 82.1259 139.8236 -40.4399 24.1764 -156.0871 179.3827 -0.7775 -0.1932 179.6467 -179.5304 1.5168 0.0341 -178.9188 179.7454 -0.5283 0.0087 179.735 -179.7264 0.3819 0.0105 -179.8811 0.1139 179.9245 -179.7278 0.0828 0.2014 -179.5507 179.158 -0.5941 -0.0106 179.8115 -179.7384 0.0837 -0.0268 -179.9281 179.8655 -0.0358 0.1235 -179.9535 -179.6873 0.2357 -0.2811 179.7959 179.471 -0.4519 -179.9868 -0.0066 0.1919 -179.8279 -179.9946 0.0253 -0.0937 179.9261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 12872 LenP2D= 40834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.52D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00259 0.00355 0.00548 0.00623 0.01122 0.01183 0.01472 0.01508 0.01765 0.01894 0.01934 0.02013 0.02025 0.02041 0.02065 0.02069 0.02083 0.02085 0.02093 0.02099 0.02109 0.02110 0.02114 0.02118 0.02120 0.02128 0.02129 0.03001 0.04053 0.04292 0.05009 0.05083 0.05279 0.05422 0.05738 0.06422 0.07514 0.07581 0.09012 0.12257 0.14600 0.15645 0.15964 0.15997 0.15998 0.16000 0.16000 0.16002 0.16009 0.16039 0.16085 0.16508 0.17997 0.19168 0.19514 0.21888 0.21973 0.22012 0.22250 0.22989 0.23339 0.23987 0.24270 0.24741 0.24835 0.25003 0.25751 0.26607 0.27418 0.28595 0.30350 0.30435 0.31045 0.32170 0.32357 0.32522 0.32773 0.34125 0.34410 0.34622 0.34663 0.34731 0.34745 0.34783 0.34863 0.34892 0.35905 0.36127 0.38396 0.39676 0.40472 0.40841 0.41473 0.41667 0.41745 0.42034 0.44885 0.44990 0.45046 0.45454 0.45638 0.45950 0.46365 0.46728 0.48698 0.49436 0.51220 0.53633 0.59924 1.22998 RFO step: Lambda=-2.79591961D-07. 1 2 3 0.00091763 0.00000130 0.00000000 0.00000100 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.66233 2.77588 1.87281 2.64731 2.79064 2.60249 2.57372 2.56014 2.62774 2.26006 2.93940 2.88757 2.09125 2.93502 2.09697 2.87535 2.08755 2.09158 2.67787 2.68268 2.68454 2.68396 2.66158 2.07194 2.65988 2.06802 2.05294 2.67153 2.07051 2.66777 2.07169 2.68585 2.06790 2.68865 2.06834 2.72172 2.05329 2.65469 2.06706 2.65694 2.06698 1.90451 2.11020 1.91558 2.25511 1.78019 1.79911 1.90275 1.96840 1.84839 1.97756 1.85229 1.90640 1.80764 1.94070 1.92701 1.97750 1.89194 1.91621 1.94095 1.90117 1.89206 1.92362 1.92570 1.87890 2.08275 2.12071 2.07929 2.10877 2.10407 2.06977 2.11072 2.09121 2.08125 2.10117 2.08102 2.10051 1.92433 2.16104 2.19773 2.11475 2.08462 2.08361 2.11600 2.08709 2.08006 2.09022 2.10452 2.08844 2.09880 2.09973 2.08464 2.08613 2.09761 2.09943 2.00548 2.12325 2.15446 2.06183 2.12574 2.09560 2.06187 2.12626 2.09504 2.07106 2.06996 2.14215 3.14204 3.14115 3.01962 -1.13410 0.99736 3.08666 0.01141 -1.02258 1.19004 -3.00900 2.03839 -2.03217 0.05198 -0.01209 3.11663 -3.08020 0.04852 -0.00743 3.13388 0.00694 -3.12144 0.00058 -3.14072 -1.11428 3.06420 0.93267 2.96152 0.85682 -1.27471 0.86959 -1.23511 2.91654 2.23724 -0.93629 -1.87376 1.23589 0.18701 -2.98652 1.05365 -3.10613 -1.06631 3.08118 -1.07860 0.96122 -1.08406 1.03935 3.07916 -1.57106 1.53337 2.60185 -0.57690 0.52914 -2.64961 3.10443 -0.04171 -0.00598 3.13106 -3.10428 0.07071 0.00543 -3.10276 3.10679 -0.05726 0.00164 3.12077 -3.10564 0.04476 -0.00039 -3.13317 0.00001 3.13873 -3.13706 0.00166 0.00105 -3.13572 3.10887 -0.02790 -0.00355 3.13364 -3.12269 0.01450 0.00111 -3.13524 3.13392 -0.00242 0.00651 -3.13877 -3.13224 0.00567 -0.00705 3.13823 3.12976 -0.00814 3.13955 0.00437 0.00228 -3.13290 -3.13835 -0.00317 -0.00191 3.13327 0.00009 0.00010 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00008 0.00005 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00018 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00018 -0.00004 0.00011 0.00005 -0.00009 -0.00007 -0.00021 0.00017 0.00023 0.00003 0.00001 0.00013 -0.00009 0.00005 0.00005 -0.00001 0.00007 0.00000 -0.00011 0.00007 -0.00006 0.00000 0.00001 0.00005 -0.00008 0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00029 -0.00013 0.00007 0.00007 -0.00005 -0.00001 -0.00002 0.00016 -0.00014 -0.00019 0.00022 -0.00003 0.00000 0.00012 -0.00007 -0.00017 0.00018 -0.00007 0.00004 -0.00037 0.00013 0.00006 0.00000 0.00014 -0.00001 0.00009 -0.00009 0.00001 0.00005 -0.00006 0.00007 -0.00005 -0.00003 0.00003 -0.00008 0.00006 -0.00002 -0.00013 0.00015 0.00004 -0.00001 -0.00003 0.00005 0.00001 -0.00006 0.00000 0.00003 -0.00003 0.00004 0.00005 -0.00008 -0.00005 0.00003 0.00002 0.00001 -0.00009 0.00008 -0.00002 0.00005 -0.00003 -0.00004 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00006 0.00434 -0.00075 -0.00088 -0.00093 -0.00021 -0.00017 0.00056 0.00042 0.00038 0.00052 0.00038 0.00034 -0.00034 -0.00010 -0.00029 -0.00005 0.00064 -0.00005 0.00068 0.00044 -0.00084 -0.00015 -0.00014 -0.00021 -0.00014 -0.00021 -0.00027 -0.00020 -0.00020 -0.00027 -0.00020 0.00028 0.00012 0.00024 0.00008 0.00037 0.00022 -0.00077 -0.00091 -0.00088 -0.00079 -0.00093 -0.00090 -0.00072 -0.00086 -0.00083 0.00037 0.00035 0.00076 0.00075 0.00055 0.00054 -0.00008 -0.00016 0.00006 -0.00001 0.00012 0.00001 -0.00003 -0.00014 -0.00010 -0.00013 -0.00008 -0.00011 0.00018 0.00026 0.00017 0.00025 0.00001 -0.00013 0.00009 -0.00006 -0.00008 -0.00015 0.00003 -0.00004 -0.00005 0.00001 -0.00002 0.00004 -0.00011 -0.00001 -0.00019 -0.00009 -0.00012 -0.00016 0.00002 -0.00002 0.00015 0.00019 0.00023 0.00027 0.00003 0.00011 -0.00004 0.00005 0.00005 -0.00003 -0.00004 -0.00013 2.66250 2.77611 1.87284 2.64731 2.79078 2.60239 2.57377 2.56019 2.62773 2.26013 2.93941 2.88745 2.09132 2.93496 2.09696 2.87535 2.08760 2.09150 2.67789 2.68272 2.68455 2.68394 2.66156 2.07194 2.65985 2.06803 2.05294 2.67152 2.07050 2.66779 2.07171 2.68584 2.06789 2.68870 2.06834 2.72168 2.05329 2.65467 2.06705 2.65691 2.06696 1.90423 2.11007 1.91565 2.25517 1.78013 1.79910 1.90273 1.96857 1.84826 1.97737 1.85251 1.90637 1.80765 1.94082 1.92694 1.97733 1.89213 1.91614 1.94098 1.90081 1.89219 1.92367 1.92570 1.87904 2.08274 2.12080 2.07920 2.10878 2.10412 2.06971 2.11079 2.09116 2.08122 2.10119 2.08094 2.10057 1.92432 2.16091 2.19788 2.11478 2.08461 2.08357 2.11605 2.08709 2.08001 2.09022 2.10455 2.08841 2.09884 2.09978 2.08456 2.08608 2.09764 2.09945 2.00549 2.12316 2.15454 2.06181 2.12579 2.09558 2.06183 2.12631 2.09504 2.07103 2.06996 2.14218 3.14198 3.14549 3.01887 -1.13499 0.99642 3.08645 0.01124 -1.02203 1.19046 -3.00862 2.03891 -2.03179 0.05231 -0.01243 3.11653 -3.08049 0.04846 -0.00679 3.13383 0.00762 -3.12101 -0.00026 -3.14086 -1.11443 3.06399 0.93253 2.96131 0.85655 -1.27491 0.86939 -1.23538 2.91635 2.23752 -0.93616 -1.87352 1.23598 0.18738 -2.98630 1.05288 -3.10704 -1.06719 3.08039 -1.07953 0.96032 -1.08478 1.03849 3.07833 -1.57069 1.53372 2.60261 -0.57616 0.52970 -2.64907 3.10435 -0.04186 -0.00592 3.13105 -3.10416 0.07072 0.00540 -3.10290 3.10669 -0.05739 0.00156 3.12066 -3.10546 0.04502 -0.00023 -3.13293 0.00002 3.13859 -3.13697 0.00160 0.00098 -3.13586 3.10890 -0.02794 -0.00360 3.13365 -3.12271 0.01454 0.00100 -3.13525 3.13373 -0.00251 0.00638 -3.13894 -3.13221 0.00565 -0.00690 3.13843 3.12999 -0.00788 3.13958 0.00448 0.00225 -3.13285 -3.13830 -0.00320 -0.00196 3.13314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000021 0.005999 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.503832e-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 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 8 31 4 7 14 20 14 20 24 8 10 25 9 26 11 27 28 12 13 15 16 17 29 18 30 32 21 33 22 34 19 35 19 36 24 39 23 37 23 38 1.4088 1.4689 0.991 1.4009 1.4767 1.3772 1.362 1.3548 1.3905 1.196 1.5555 1.528 1.1066 1.5531 1.1097 1.5216 1.1047 1.1068 1.4171 1.4196 1.4206 1.4203 1.4084 1.0964 1.4075 1.0944 1.0864 1.4137 1.0957 1.4117 1.0963 1.4213 1.0943 1.4228 1.0945 1.4403 1.0866 1.4048 1.0938 1.406 1.0938 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 7 3 14 3 3 3 8 8 10 2 2 2 7 7 9 8 8 8 11 11 27 7 7 12 9 9 15 10 10 17 10 10 18 3 3 5 11 11 21 11 11 22 12 12 19 13 13 19 17 17 18 4 4 5 15 15 23 16 16 23 1 1 21 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 31 7 14 14 20 20 8 10 25 10 25 25 7 9 26 9 26 26 11 27 28 27 28 28 12 13 13 15 16 16 17 29 29 18 30 30 5 32 32 21 33 33 22 34 34 19 35 35 19 36 36 18 24 24 5 39 39 23 37 37 23 38 38 21 22 22 109.1206 120.9056 109.7549 129.2081 101.9972 103.0816 109.0197 112.7811 105.9051 113.3056 106.1285 109.2288 103.5704 111.1938 110.4093 113.3023 108.4004 109.7909 111.208 108.9292 108.4072 110.215 110.3343 107.6533 119.3327 121.5078 119.1347 120.8238 120.5541 118.5888 120.9353 119.8176 119.2466 120.3881 119.2337 120.3503 110.2562 123.8184 125.9208 121.1661 119.4398 119.3818 121.238 119.5813 119.1789 119.761 120.5801 119.6587 120.2525 120.3059 119.441 119.5265 120.1844 120.2887 114.9055 121.6532 123.4414 118.1341 121.7961 120.0693 118.1363 121.826 120.037 118.6629 118.5998 122.7363 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 6 24 19 35 -1 180.0255 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 31 31 31 7 14 4 4 4 14 14 14 4 4 7 7 3 3 20 20 14 14 3 3 3 10 10 10 25 25 25 3 3 8 8 25 25 2 2 2 7 7 7 26 26 26 8 8 27 27 28 28 7 7 13 13 7 7 12 12 9 9 16 16 9 9 15 15 10 10 29 29 10 10 30 30 11 11 33 33 11 11 34 34 12 12 35 35 13 13 36 36 15 15 37 37 16 16 38 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 8 8 8 4 4 7 7 7 7 7 7 14 14 14 14 20 20 14 14 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 7 9 26 20 20 8 10 25 8 10 25 5 32 5 32 5 39 3 32 4 39 2 9 26 2 9 26 2 9 26 12 13 12 13 12 13 11 27 28 11 27 28 11 27 28 15 16 15 16 15 16 17 29 17 29 18 30 18 30 21 33 21 33 22 34 22 34 19 35 19 35 19 36 19 36 23 37 23 37 23 38 23 38 18 24 18 24 17 24 17 24 1 22 1 22 1 21 1 173.0113 -64.9793 57.1444 176.8525 0.654 -58.5898 68.1841 -172.4031 116.7913 -116.4348 2.978 -0.6928 178.5697 -176.4826 2.7798 -0.4256 179.5581 0.3978 -178.8456 0.0333 -179.95 -63.8436 175.5657 53.4381 169.6826 49.0919 -73.0357 49.8239 -70.7668 167.1056 128.1846 -53.6454 -107.3585 70.8116 10.7148 -171.1152 60.3696 -177.9681 -61.0953 176.5387 -61.799 55.0738 -62.112 59.5503 176.4231 -90.015 87.8558 149.075 -33.0542 30.3177 -151.8115 177.8709 -2.3896 -0.3429 179.3966 -177.8622 4.0515 0.3114 -177.775 178.006 -3.2809 0.0941 178.8072 -177.9402 2.5647 -0.0225 -179.5176 0.0006 179.8358 -179.7403 0.0948 0.0604 -179.6633 178.1253 -1.5984 -0.2031 179.5444 -178.917 0.8306 0.0634 -179.6358 179.5604 -0.1388 0.3728 -179.8385 -179.4639 0.3248 -0.4041 179.8075 179.322 -0.4665 179.883 0.2504 0.1309 -179.5017 -179.8144 -0.1816 -0.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.49187 0.47904 1.13229 0.85950 0.94165 0.91031 1.04185 1.16436 1.25511 0.25885 0.40555 0.47206 1.15934 0.83088 0.84596 0.69641 1.09257 1.01531 0.92825 0.36508 0.19722 -0.00035 1.15995 0.83017 0.90063 0.81798 0.94972 1.07463 0.83307 0.28653 0.22192 -0.00908 1.15988 0.83030 0.89713 0.75652 0.90910 1.08687 0.89607 0.30881 0.31702 -0.04842 1.16036 0.82966 0.94709 0.74344 0.90773 1.01561 0.81833 0.19410 0.16752 0.20387 1.17434 0.81386 0.72690 0.71276 0.88321 0.83374 0.88290 0.05892 0.02309 0.14489 1.17447 0.81400 0.74587 0.57794 0.83394 0.79400 0.91265 0.09324 0.02656 0.17043 1.17421 0.81406 0.71936 0.71666 0.88519 0.89232 0.92193 0.08817 0.16242 0.22350 1.17436 0.81387 0.75673 0.39232 0.81288 0.86120 0.92799 0.09273 -0.07044 -0.29346 1.17434 0.81392 0.75165 0.39604 0.90989 0.79969 0.89723 -0.18251 0.15203 -0.19652 1.17435 0.81398 0.75290 0.54297 0.81619 0.88519 0.93134 0.18552 0.15491 0.17903 1.17434 0.81394 0.75190 0.55519 0.81693 0.87543 0.94207 0.19052 0.08164 0.16354 1.17442 0.81430 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0.51727 0.22165 0.51771 0.23592 0.51458 0.22359 0.51425 0.22270 0.51179 0.22787 0.51165 0.22853 0.51187 0.22204 -3.1052 0.8471 1.9900 3.7842 -166.0681 -175.3703 -123.0150 7.6634 1.5588 8.0337 -11.2503 -20.5525 31.8028 7.6634 1.5588 8.0337 -31.7215 14.7175 -18.0804 -143.2203 102.4328 36.5641 11.6155 -3.2641 -0.2116 8.6579 -9541.4694 -5059.4926 -944.5850 329.9905 -182.4913 408.5433 415.7749 8.3305 214.2473 -2735.7082 -1378.4786 -751.7336 176.8560 52.1491 42.1959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.2172031999998 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,9,24,20,14,11,19,10,23,8,7,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.2,22.2/rA:39FONN2N2N1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s7;s8;s7;s9;s10;s10;s3s5;s11;s11;s12;s13;s17s18;s4s5;s15;s16;s1s21s22;s6s19;s7;s8;s9;s9;s12;s13;s2;s14;s15;s16;s17;s18;s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.328759 0.000000 8.744955 2.810972 0.000000 8.795305 3.485105 1.400895 0.000000 10.305091 4.325107 2.241414 2.320260 0.000000 12.160441 9.105797 7.736600 7.898733 9.392439 0.000000 7.974188 2.376862 1.476745 2.503682 3.681690 7.005830 0.000000 6.438439 1.468932 2.469295 3.012003 4.503322 7.728178 1.555464 0.000000 5.741303 2.493917 3.870851 4.450610 5.999194 7.404258 2.596742 1.553145 0.000000 8.609787 3.771573 2.502632 3.153355 4.600734 5.478720 1.528035 2.575859 3.013258 0.000000 4.220254 2.984660 5.005919 5.375569 6.965102 8.537901 3.935859 2.537171 1.521568 4.466008 0.000000 9.221368 4.632817 3.642295 4.495162 5.618595 4.912812 2.542534 3.559790 3.522672 1.417069 5.019989 0.000000 8.879101 4.601712 3.072550 3.089951 4.943419 4.916968 2.572452 3.270205 3.734739 1.419610 4.979775 2.445856 0.000000 9.676933 3.448926 1.377178 2.272291 1.354769 8.688070 2.578489 3.586433 4.976067 3.619355 6.069988 4.502032 4.289784 0.000000 3.702926 3.227514 5.751121 6.260498 7.524420 9.773268 4.753119 3.389596 2.558985 5.523271 1.420596 5.962630 6.224710 6.601330 0.000000 3.701443 4.001199 5.711481 5.758690 7.624563 8.601059 4.778161 3.366070 2.555299 5.091337 1.420289 5.773189 5.228787 6.894643 2.442600 0.000000 10.017979 5.953654 4.834748 5.481611 6.718993 3.569160 3.847158 4.759382 4.526579 2.458419 5.928379 1.408445 2.832453 5.711872 6.970338 6.483962 0.000000 9.700813 5.926221 4.415141 4.393459 6.159429 3.571585 3.862489 4.542019 4.690834 2.453173 5.891524 2.821652 1.407550 5.541681 7.194550 5.999556 2.457136 0.000000 10.244408 6.509842 5.154649 5.446189 6.960471 2.636244 4.369770 5.166803 5.033324 2.842480 6.320486 2.447675 2.454256 6.161182 7.534428 6.587407 1.421291 1.422774 0.000000 9.762939 4.273670 2.147234 1.361954 1.390540 8.904624 3.566075 4.161306 5.670818 4.308965 6.543280 5.545465 4.289247 2.149833 7.284733 6.964845 6.536468 5.502139 6.524880 0.000000 2.420106 4.351531 6.958111 7.319343 8.605172 10.901745 6.067560 4.618740 3.863394 6.840416 2.468880 7.329200 7.417423 7.791008 1.413714 2.832108 8.280860 8.357463 8.758821 8.294199 0.000000 2.420344 4.956487 6.922901 6.888423 8.691500 9.852413 6.085423 4.599435 3.859513 6.491258 2.467751 7.172750 6.593348 8.041340 2.832470 1.411722 7.870199 7.341499 7.948924 8.009587 2.467081 0.000000 1.408844 5.067458 7.438474 7.562922 9.107452 10.904586 6.600049 5.078769 4.332493 7.216443 2.811416 7.816802 7.538946 8.408082 2.417639 2.416981 8.639417 8.385844 8.905066 8.590605 1.404800 1.405995 0.000000 11.255040 7.924770 6.559978 6.769134 8.273775 1.195973 5.809917 6.558790 6.302469 4.282749 7.498297 3.765755 3.770847 7.532503 8.729986 7.640630 2.480504 2.483084 1.440272 7.804770 9.899966 8.942789 9.960696 0.000000 8.262301 2.466526 2.073920 3.370647 3.954036 7.432476 1.106644 2.144874 2.881451 2.161799 4.224974 2.602358 3.463491 2.651163 4.777803 5.301882 4.008722 4.613145 4.838576 4.200071 6.148311 6.566051 6.889451 6.251279 0.000000 6.327096 2.127435 2.646551 2.623689 4.512791 7.761798 2.177270 1.109668 2.193334 2.918444 2.804238 4.129988 3.115831 3.880984 3.834436 3.160952 5.168014 4.392224 5.279752 3.843806 4.859589 4.340452 5.032078 6.621037 3.052728 0.000000 6.219639 3.434266 4.160320 4.603018 6.377217 6.412765 2.847223 2.178473 1.104682 2.673761 2.167282 3.092141 3.137862 5.390170 3.414052 2.708748 3.823845 3.857154 4.159164 5.917896 4.601356 4.098763 4.835494 5.347077 3.309995 2.511501 0.000000 6.225346 2.740634 4.165280 5.024549 6.251840 7.551519 2.786748 2.173232 1.106816 3.225125 2.170403 3.343305 4.249914 5.078775 2.705166 3.423164 4.411661 5.132845 5.206593 6.155740 4.100073 4.609096 4.840489 6.459777 2.636513 3.093994 1.785199 0.000000 9.271361 4.528304 3.892867 4.987013 5.778056 5.729396 2.737834 3.731279 3.610295 2.180678 5.087622 1.096423 3.441238 4.528455 5.800506 6.056820 2.166751 3.918052 3.437838 5.936414 7.201691 7.410210 7.870565 4.644559 2.333841 4.531645 3.441341 3.103375 0.000000 8.674978 4.468160 2.868934 2.412280 4.525185 5.741223 2.775640 3.226729 3.980471 2.174931 5.030567 3.434675 1.094351 4.122006 6.281723 5.122102 3.926383 2.176105 3.448244 3.620374 7.373655 6.402229 7.390090 4.656297 3.826353 2.738448 3.528033 4.681821 4.342003 0.000000 5.466157 0.991048 3.663662 4.097010 5.038005 9.727197 3.260819 2.023275 2.715339 4.551831 2.658298 5.431047 5.244827 4.312563 2.687080 3.557863 6.695337 6.541649 7.181973 4.864813 3.598477 4.292713 4.276218 8.565653 3.423580 2.378328 3.709601 3.097735 5.356793 5.016887 0.000000 10.002131 3.673647 2.177655 3.310690 2.177724 8.999151 2.925734 3.993067 5.213942 3.978541 6.347693 4.563943 4.902298 1.086368 6.719519 7.339746 5.820529 6.087282 6.490260 3.211352 7.952273 8.485912 8.724136 7.850659 2.558458 4.530417 5.706415 5.084087 4.337693 4.927720 4.582945 0.000000 4.587882 3.056371 5.635957 6.361036 7.335786 9.956096 4.624096 3.481357 2.762103 5.508954 2.179139 5.805141 6.424235 6.315699 1.095668 3.436324 6.905134 7.433225 7.652251 7.300137 2.172326 3.928006 3.412129 8.887903 4.398267 4.182342 3.735660 2.494240 5.450394 6.576946 2.699090 6.262278 0.000000 4.584924 4.387697 5.559603 5.446920 7.511294 7.804651 4.668211 3.437852 2.758616 4.712014 2.180914 5.457550 4.580857 6.845876 3.437977 1.096293 6.008681 5.218627 5.901296 6.714982 3.928369 2.168848 3.411001 6.881441 5.360471 3.013319 2.510403 3.751770 5.929394 4.440001 4.112715 7.394109 4.344907 0.000000 10.634844 6.731860 5.750968 6.501915 7.579513 3.546574 4.721015 5.622783 5.231876 3.451195 6.596767 2.179303 3.926716 6.514160 7.535319 7.217539 1.094283 3.447885 2.180996 7.511609 8.844263 8.571071 9.269633 2.702976 4.687964 6.133047 4.561862 4.936036 2.500876 5.020582 7.475892 6.480912 7.386076 6.804515 0.000000 10.105170 6.692598 5.121668 4.825324 6.687650 3.546156 4.745914 5.298642 5.485425 3.446503 6.541878 3.916130 2.175772 6.250882 7.903373 6.437412 3.446367 1.094519 2.180165 5.866406 8.974932 7.700027 8.851984 2.702842 5.588241 4.952352 4.614349 6.048490 5.012506 2.512960 7.235063 6.903169 8.247226 5.535662 4.348547 0.000000 2.644527 4.955544 7.687209 8.123815 9.211174 11.861272 6.838223 5.446697 4.753635 7.706529 3.468283 8.133793 8.379255 8.392022 2.196508 3.925704 9.131274 9.349804 9.701145 9.011948 1.093842 3.448954 2.170207 10.855107 6.791641 5.771846 5.561609 4.821003 7.894425 8.349904 4.184245 8.457913 2.527782 5.021906 9.638209 10.006221 0.000000 2.643862 5.870075 7.631637 7.432530 9.352951 10.120825 6.866646 5.418384 4.748639 7.156777 3.467215 7.885624 7.066061 8.797732 3.926021 2.194978 8.469768 7.707033 8.387109 8.547882 3.448496 1.093798 2.170901 9.281707 7.447812 4.992413 4.822113 5.571344 8.227343 6.797737 5.209432 9.325383 5.021498 2.523165 9.195035 7.922899 4.336000 0.000000 10.221550 5.137308 3.195501 2.142123 2.186200 9.439796 4.560209 5.015490 6.509493 5.191308 7.267230 6.469377 4.941977 3.198092 8.037987 7.528362 7.363047 6.055033 7.190438 1.086557 8.948432 8.486667 9.123472 8.391661 5.261263 4.519709 6.707756 7.089580 6.940646 4.124419 5.605433 4.228749 8.141732 7.215521 8.367573 6.243568 9.679168 8.918645 0.000000 0.2736146 0.1332105 0.0994330 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= 253 255 256 256 256 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 12803 LenP2D= 40495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.97D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 254 254 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1087.24031221396 -1087.25150962435 -0.011197410391 -1087.45257246061 -0.201062836267 -1087.48227692359 -0.029704462971 -1087.53477683389 -0.052499910309 -1087.54050553094 -0.005728697050 -1087.54124680062 -0.000741269677 -1087.54129212223 -0.000045321608 -1087.54130936011 -0.000017237879 -1087.54143833657 -0.000128976461 -1087.54143827475 0.000000061817 -1087.54143872472 -0.000000449965 -1087.54143881694 -0.000000092226 -1087.54143884695 -0.000000030003 -1087.54143885044 -0.000000003491 -1087.54143885058 -0.000000000145 -1087.54143885058 0.000000000001 -1087.54143885 17 1.083171903732e+03 -6.284403796825e+03 2.239402349085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22169885e+00 3.33290709e-01 7.82944509e-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 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056442975 -0.008076951 -0.015328382 -0.005490970 0.019547882 0.009390309 0.007069738 0.024455510 0.022966150 -0.004690922 -0.008664185 -0.024063350 0.002005132 0.004624063 -0.003436280 0.048503769 -0.074687294 -0.003035791 0.001133879 0.002244712 -0.000969792 0.008082338 -0.000281114 0.002224945 0.010743900 -0.013292045 0.002217561 -0.002808956 0.010807161 0.005932260 0.009097373 -0.000841263 0.005818042 0.000117049 0.001147660 0.004617570 -0.004083652 0.000726472 -0.012811432 -0.007204031 -0.016618785 -0.019527992 0.001116872 0.003755257 0.004980061 0.003341502 -0.000636527 -0.003861056 0.003409458 -0.001581195 0.010236286 -0.001569096 -0.001112411 -0.009652224 0.007332047 -0.010954465 0.000390410 0.000418184 0.000961108 0.028009695 -0.004322254 0.001473173 0.003272905 0.000408650 -0.001733516 -0.005192818 0.035494823 0.005507495 0.010312366 -0.044572491 0.068829164 0.002927801 -0.001524896 -0.005978521 -0.015715506 0.006651766 -0.004975697 0.001923666 -0.002282181 0.003771342 -0.001761018 -0.000000863 0.003896138 -0.002637875 -0.000901857 0.002400017 0.002633119 0.000934042 0.001234054 0.001269491 -0.008230964 0.000485808 -0.001904694 0.000146416 0.000942712 0.004716059 0.001631193 0.000246501 0.003119700 0.003288098 -0.001352252 -0.001900154 0.001237578 -0.001496948 0.001102474 0.000597427 -0.001492338 -0.001035089 -0.004171803 -0.000171546 -0.000139052 -0.003473747 -0.001011163 -0.001841766 -0.000989578 -0.002098013 -0.003246596 0.074687294 0.014738579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.55862524565 -1087.55866056574 -0.000035320090 -1087.55866046487 0.000000100865 -1087.55866090407 -0.000000439203 -1087.55866101177 -0.000000107700 -1087.55866103892 -0.000000027146 -1087.55866103966 -0.000000000744 -1087.55866103979 -0.000000000129 -1087.55866103981 -0.000000000016 -1087.55866104 9 1.082339401471e+03 -6.246410903528e+03 2.220871607296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.284852 -18.781921 -14.097538 -14.042902 -14.028594 -14.007984 -10.005988 -9.987686 -9.984537 -9.976130 -9.971632 -9.960710 -9.956028 -9.955725 -9.948374 -9.946268 -9.944147 -9.942710 -9.936408 -9.936180 -9.936107 -9.935804 -9.935768 -9.928087 -1.113287 -1.006177 -0.953446 -0.851455 -0.848317 -0.817917 -0.810748 -0.789761 -0.751140 -0.733770 -0.714180 -0.708664 -0.698734 -0.656503 -0.608168 -0.594414 -0.587450 -0.584756 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0.348454 0.354187 0.359523 0.366114 0.371200 0.373743 0.378915 0.379783 0.387586 0.394916 0.399310 0.403602 0.406538 0.409278 0.417057 0.422996 0.427959 0.437081 0.450998 0.456675 0.460400 0.461123 0.475060 0.478247 0.492061 0.493187 0.501732 0.517501 0.528164 0.547151 0.555001 0.569600 0.582946 0.586108 0.593551 0.601239 0.602303 0.611447 0.612281 0.627061 0.636248 0.652405 0.655634 0.663690 0.683023 0.686663 0.700350 0.714100 0.726610 0.739413 0.747901 0.752524 0.778678 0.787634 0.809078 0.835825 0.840639 0.851363 0.871595 0.880710 0.886386 0.895075 0.903245 0.907196 0.920657 0.943229 0.949372 0.964005 0.977549 0.989757 0.996893 1.010601 1.022082 1.028466 1.053377 1.062622 1.078836 1.089625 1.110321 1.127459 1.143591 1.154787 1.159504 1.178526 1.201676 1.234047 1.260052 1.278858 1.305790 1.321144 1.340843 1.376250 1.395331 1.409988 1.440103 1.469446 1.515124 1.744732 1.918459 22.255026 22.314632 22.434995 22.456711 22.465204 22.496850 22.530208 22.542188 22.544299 22.580589 22.606691 22.638516 22.646492 22.661244 22.664737 22.703007 22.747185 22.752273 31.411903 31.458212 31.470775 31.481125 41.508173 52.979300 37.167912 29.117918 22.044791 22.047966 22.048120 22.047532 15.957720 15.956447 15.959643 15.954757 15.955428 15.947543 15.954648 15.954406 15.954540 15.954416 15.954230 15.955403 15.953639 15.953891 15.955285 15.954818 15.955047 15.955293 3.670219 1.864246 2.489216 2.042482 2.041603 1.679252 1.543415 1.982916 1.726753 1.672813 1.614957 1.615880 1.754713 1.749912 1.632758 1.449926 1.628374 1.605311 1.647153 1.643027 1.625666 1.274239 1.257891 1.715416 1.666227 1.391719 1.455500 1.487700 1.538738 1.351484 1.395473 1.417540 1.411452 1.315894 1.204981 1.967569 1.559133 1.458985 1.404710 1.126948 1.511320 1.599329 1.906153 1.490103 1.525643 1.615398 1.376006 2.234416 1.971330 1.654449 1.761854 1.992236 1.563690 1.307858 1.228339 1.504891 1.562031 1.948271 1.737556 1.935244 1.568308 1.382264 1.388927 1.689971 1.957331 1.875652 1.895178 1.834534 1.690702 2.223708 1.479589 1.528441 1.737524 1.500752 1.547377 1.446976 1.684424 1.670308 1.374719 1.353369 1.651243 1.653592 1.276581 1.338305 1.433172 1.448403 1.324268 1.650077 1.387040 1.517624 1.561353 1.342297 1.280715 1.397214 1.706682 1.365503 1.311269 1.352306 1.508257 1.751514 1.390297 1.429808 1.439896 1.479461 1.415141 1.472687 1.336450 1.225403 1.541939 1.704641 1.527972 1.517597 1.757559 1.652044 1.696001 1.445232 1.563050 1.745255 1.631181 2.009089 1.987580 1.777673 2.010681 1.945691 1.753686 1.897833 1.805505 1.996221 1.748352 1.986257 2.065396 1.851245 1.809870 1.911067 1.901205 2.344020 1.735251 2.324679 1.785684 1.914807 1.967326 1.760041 2.062426 2.257377 1.925798 2.283101 2.994409 2.150853 2.320409 2.070494 2.173249 2.021091 2.214798 2.108533 2.576231 3.012597 2.472942 3.018852 2.242444 2.412399 2.117858 2.077707 2.257076 2.110739 1.898206 2.108065 2.056876 2.045619 2.213916 2.270002 2.168114 2.206125 2.393568 2.526474 2.508310 2.449605 2.487335 2.339957 2.492351 3.677564 2.782764 2.827905 3.283618 2.998064 2.822524 2.742243 2.895106 2.999606 3.093427 3.111162 3.012699 3.000597 3.024047 2.940698 3.030803 3.056636 3.083202 3.121735 2.983670 3.107139 2.884843 2.846867 2.904858 2.680732 2.760534 2.743638 2.673955 3.191058 2.850751 3.057284 3.088327 3.392413 2.903752 3.761682 3.081985 2.991827 3.574674 3.158048 2.998805 3.273239 4.957289 6.422786 57.410051 57.407089 57.399072 57.401878 57.411830 57.412850 57.408044 57.408081 57.407010 57.407985 57.400674 57.387815 57.397334 57.384368 57.396142 57.399492 57.382482 57.382753 80.095471 80.053215 80.059660 80.068165 105.847200 135.434899 1.082339401471D+03 PT4592.500S 2017-11-22T20:32:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.167675 -0.441537 -0.130660 -0.065535 -0.113284 0.012292 -0.254608 -0.143104 -0.597824 0.531808 0.484238 -0.436386 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-0.06006 -0.05051 -0.02588 -0.00790 0.00716 0.02769 0.03625 0.05632 0.06305 0.06704 0.07176 0.07974 0.08844 0.09077 0.09270 0.09601 0.10174 0.10841 0.11783 0.12541 0.13064 0.13203 0.13595 0.13764 0.14104 0.14448 0.14917 0.15661 0.16659 0.17549 0.18000 0.18768 0.19726 0.19866 0.20649 0.21112 0.22462 0.24400 0.25100 0.25681 0.25997 0.26225 0.26375 0.26925 0.27488 0.27883 0.28542 0.28703 0.29227 0.29501 0.30459 0.30977 0.31208 0.31647 0.31911 0.32706 0.33258 0.33614 0.34107 0.34646 0.34845 0.35419 0.35952 0.36611 0.37120 0.37374 0.37892 0.37978 0.38759 0.39492 0.39931 0.40360 0.40654 0.40928 0.41706 0.42300 0.42796 0.43708 0.45100 0.45668 0.46040 0.46112 0.47506 0.47825 0.49206 0.49319 0.50173 0.51750 0.52816 0.54715 0.55500 0.56960 0.58295 0.58611 0.59355 0.60124 0.60230 0.61145 0.61228 0.62706 0.63625 0.65240 0.65563 0.66369 0.68302 0.68666 0.70035 0.71410 0.72661 0.73941 0.74790 0.75252 0.77868 0.78763 0.80908 0.83582 0.84064 0.85136 0.87159 0.88071 0.88639 0.89507 0.90324 0.90720 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 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 1.13099 0.86132 1.02607 0.91663 1.11615 1.40222 1.39757 0.35492 0.50381 0.49260 1.13234 0.85946 0.94320 0.92398 1.03654 1.11382 1.29115 0.26045 0.39252 0.49128 1.15933 0.83089 0.84551 0.69022 1.10272 1.01246 0.92616 0.37478 0.15264 0.02300 1.16006 0.83006 0.90786 0.83192 0.93903 1.07216 0.81744 0.29690 0.19654 0.01467 1.15990 0.83026 0.89955 0.75856 0.89609 1.10156 0.89342 0.30790 0.31097 -0.05229 1.16046 0.82961 0.95445 0.76771 0.89816 0.99034 0.80989 0.20587 0.17881 0.21760 1.17431 0.81388 0.72805 0.68930 0.88377 0.82454 0.90379 0.05845 0.02318 0.15997 1.17449 0.81402 0.74429 0.57023 0.82026 0.76823 0.94013 0.07312 0.00764 0.19302 1.17423 0.81409 0.71987 0.71448 0.87412 0.89700 0.91757 0.08677 0.17372 0.21049 1.17440 0.81392 0.75512 0.41559 0.80579 0.85001 0.92635 0.10214 -0.04877 -0.30444 1.17439 0.81396 0.75055 0.42020 0.90033 0.81534 0.86654 -0.17908 0.08422 -0.11472 1.17438 0.81401 0.75247 0.55131 0.81112 0.87400 0.93218 0.19400 0.15004 0.16865 1.17437 0.81396 0.75239 0.57506 0.80164 0.87013 0.94637 0.17626 0.09976 0.16465 1.17439 0.81430 0.78482 0.39963 0.81689 0.80060 0.96525 0.18956 0.11130 0.10448 1.17440 0.81404 0.75146 0.55666 0.90890 0.81323 0.88719 0.02693 0.24768 0.21672 1.17440 0.81404 0.75250 0.55254 0.92321 0.81367 0.87172 0.12639 0.19917 0.13663 1.17440 0.81400 0.75357 0.57935 0.80415 0.87085 0.92934 0.19288 0.14599 0.11380 1.17440 0.81397 0.75327 0.58658 0.79980 0.87067 0.93245 0.18679 0.13926 0.12475 1.17432 0.81408 0.75587 0.39938 0.83337 0.85236 0.93861 0.12186 -0.00123 -0.28838 1.17443 0.81425 0.79010 0.45191 0.80887 0.82063 0.94960 0.21600 0.12908 0.13181 1.17435 0.81414 0.75080 0.54311 0.93717 0.82159 0.87074 0.12319 0.20267 0.12858 1.17435 0.81413 0.75095 0.54476 0.91095 0.82775 0.89058 0.05407 0.21508 0.18153 1.17454 0.81400 0.78170 0.33045 0.69501 0.87498 0.91190 0.00265 0.10227 -0.00335 1.17459 0.81364 0.78694 0.33220 0.84093 0.90331 0.78654 0.18813 0.16053 0.26876 0.51039 0.24344 0.51335 0.22722 0.51027 0.24789 0.51072 0.27198 0.51520 0.24037 0.50765 0.19227 0.48252 0.15243 0.51024 0.21770 0.51420 0.22263 0.51470 0.24061 0.51282 0.22711 0.51265 0.22696 0.50905 0.23126 0.50906 0.23187 0.51143 0.22613 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 F O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.202279 -0.444725 -0.117706 -0.066641 -0.105898 -0.012897 -0.259259 -0.105426 -0.582348 0.509893 0.468260 -0.422147 -0.374603 -0.161213 -0.397220 -0.364268 -0.378331 -0.381951 0.399756 -0.286686 -0.366327 -0.364142 0.315862 -0.255558 0.246168 0.259433 0.241832 0.217301 0.244422 0.300079 0.365045 0.272060 0.263169 0.244686 0.260069 0.260393 0.259686 0.259065 0.262444 0.00000 -1.02579129e+00 1.78063772e-01 8.16275015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6073 0.4526 2.0748 3.3627 -171.4593 -176.3056 -123.4730 8.6010 0.6204 7.7047 -14.3800 -19.2263 33.6063 8.6010 0.6204 7.7047 -8.4424 -0.3446 -15.1500 -150.8873 115.7099 23.4349 16.1291 -0.7615 -1.9283 -1.9145 -10293.6097 -5312.5240 -873.3245 490.1003 -164.0355 575.7448 371.9032 40.8798 210.6578 -2833.7734 -1451.0414 -739.8167 181.9809 66.2240 68.6151 0 -1087.558661 8.405E-9 4.231E-5 -10.6911807,-14.294302,24.9854827,6.3946212,0.4612858,5.7282309 C01 [X(C18H15F1N4O1)] -1.0257913 0.1780638 0.816275 @ -0.000084982 -0.000009205 -0.000014908 -0.000048029 0.000097950 0.000058735 0.000061875 0.000095488 -0.000020520 -0.000038479 -0.000095783 -0.000009386 0.000085926 -0.000017672 -0.000023826 -0.000086747 -0.000040124 -0.000004201 0.000005758 -0.000055081 0.000037521 0.000073083 -0.000132951 -0.000098592 -0.000003863 0.000037576 0.000072085 -0.000071402 0.000040925 -0.000011346 -0.000003202 0.000003515 0.000003132 0.000023775 -0.000023942 -0.000012657 0.000055530 -0.000026011 -0.000002572 -0.000071155 0.000023203 0.000025775 0.000014948 -0.000018439 -0.000007264 0.000012206 0.000022780 0.000029384 -0.000022075 0.000004236 0.000002723 -0.000029616 0.000039241 -0.000013181 -0.000050716 -0.000076419 0.000011798 -0.000034898 0.000059558 0.000026478 -0.000031615 0.000004597 0.000015540 -0.000034294 -0.000016847 -0.000031180 0.000116065 0.000008106 0.000028329 0.000162149 0.000107286 -0.000003495 0.000021700 0.000026943 0.000018954 -0.000029664 0.000001024 0.000010234 0.000021241 -0.000008160 -0.000024216 -0.000004479 -0.000011388 -0.000034960 0.000005249 0.000002873 -0.000003517 -0.000014637 0.000015741 -0.000002693 0.000009910 -0.000012707 -0.000028309 -0.000009264 -0.000009173 0.000001676 -0.000001490 -0.000002057 -0.000005021 -0.000001799 -0.000011252 0.000002796 0.000003200 -0.000000791 -0.000007465 -0.000001770 -0.000009534 0.000004574 0.000006470 -0.000010731 -0.000005998 0.000001849 0.000008382 0.000015033 -0.000006757 -0.000011159 0.000000537 307.2172031999998 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,9,24,20,14,11,19,10,23,8,7,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.2,22.2/rA:39FONN2N2N1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s7;s8;s7;s9;s10;s10;s3s5;s11;s11;s12;s13;s17s18;s4s5;s15;s16;s1s21s22;s6s19;s7;s8;s9;s9;s12;s13;s2;s14;s15;s16;s17;s18;s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000216220 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H15FN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.2172031999998 0 1 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,9,24,20,14,11,19,10,23,8,7,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.2,22.2/rA:39FONN2N2N1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s7;s8;s7;s9;s10;s10;s3s5;s11;s11;s12;s13;s17s18;s4s5;s15;s16;s1s21s22;s6s19;s7;s8;s9;s9;s12;s13;s2;s14;s15;s16;s17;s18;s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29769.inp" -scrdir="/scratch/" chk=000216220-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 000216220 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 19 16 14 14 14 14 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 18.9984033 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000204 0.000064 0.075335 0.024111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.397152e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1855.6412102479 270 636 270 84 84 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 39 39 39 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 0 307.2172031999998 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,9,24,20,14,11,19,10,23,8,7,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.2,22.2/rA:39FONN2N2N1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s7;s8;s7;s9;s10;s10;s3s5;s11;s11;s12;s13;s17s18;s4s5;s15;s16;s1s21s22;s6s19;s7;s8;s9;s9;s12;s13;s2;s14;s15;s16;s17;s18;s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.328759 0.000000 8.744955 2.810973 0.000000 8.795305 3.485106 1.400895 0.000000 10.305091 4.325107 2.241414 2.320260 0.000000 12.160440 9.105797 7.736600 7.898733 9.392440 0.000000 7.974188 2.376863 1.476746 2.503682 3.681690 7.005830 0.000000 6.438439 1.468932 2.469295 3.012002 4.503322 7.728178 1.555464 0.000000 5.741303 2.493918 3.870852 4.450611 5.999195 7.404258 2.596743 1.553146 0.000000 8.609786 3.771573 2.502632 3.153354 4.600734 5.478721 1.528034 2.575859 3.013258 0.000000 4.220254 2.984660 5.005919 5.375569 6.965102 8.537901 3.935859 2.537171 1.521568 4.466008 0.000000 9.221368 4.632817 3.642295 4.495162 5.618595 4.912812 2.542534 3.559790 3.522673 1.417069 5.019990 0.000000 8.879100 4.601712 3.072550 3.089951 4.943419 4.916968 2.572452 3.270205 3.734740 1.419611 4.979775 2.445856 0.000000 9.676932 3.448926 1.377178 2.272291 1.354769 8.688071 2.578490 3.586432 4.976068 3.619355 6.069989 4.502033 4.289785 0.000000 3.702926 3.227513 5.751121 6.260497 7.524420 9.773268 4.753119 3.389596 2.558984 5.523270 1.420596 5.962630 6.224710 6.601330 0.000000 3.701443 4.001199 5.711481 5.758690 7.624563 8.601058 4.778160 3.366070 2.555298 5.091336 1.420288 5.773188 5.228786 6.894643 2.442599 0.000000 10.017979 5.953654 4.834748 5.481611 6.718994 3.569160 3.847158 4.759382 4.526580 2.458420 5.928379 1.408445 2.832454 5.711872 6.970338 6.483961 0.000000 9.700813 5.926221 4.415141 4.393458 6.159429 3.571585 3.862489 4.542019 4.690835 2.453174 5.891524 2.821652 1.407550 5.541682 7.194550 5.999556 2.457136 0.000000 10.244408 6.509842 5.154649 5.446189 6.960471 2.636245 4.369770 5.166802 5.033324 2.842480 6.320486 2.447674 2.454256 6.161183 7.534428 6.587406 1.421291 1.422774 0.000000 9.762939 4.273670 2.147234 1.361954 1.390540 8.904624 3.566075 4.161305 5.670818 4.308964 6.543280 5.545465 4.289247 2.149833 7.284733 6.964844 6.536468 5.502138 6.524880 0.000000 2.420106 4.351531 6.958112 7.319343 8.605172 10.901745 6.067560 4.618741 3.863394 6.840416 2.468880 7.329201 7.417423 7.791008 1.413714 2.832108 8.280860 8.357464 8.758821 8.294199 0.000000 2.420343 4.956488 6.922901 6.888423 8.691500 9.852414 6.085424 4.599436 3.859513 6.491259 2.467751 7.172751 6.593348 8.041341 2.832471 1.411723 7.870200 7.341500 7.948924 8.009587 2.467081 0.000000 1.408843 5.067459 7.438474 7.562922 9.107453 10.904586 6.600050 5.078770 4.332493 7.216443 2.811416 7.816803 7.538946 8.408082 2.417639 2.416981 8.639418 8.385845 8.905066 8.590605 1.404799 1.405995 0.000000 11.255039 7.924769 6.559978 6.769134 8.273775 1.195973 5.809916 6.558789 6.302469 4.282749 7.498296 3.765754 3.770846 7.532503 8.729985 7.640629 2.480503 2.483084 1.440272 7.804769 9.899966 8.942789 9.960696 0.000000 8.262301 2.466526 2.073921 3.370648 3.954036 7.432476 1.106645 2.144874 2.881452 2.161799 4.224974 2.602359 3.463492 2.651163 4.777802 5.301881 4.008722 4.613146 4.838576 4.200071 6.148311 6.566051 6.889452 6.251279 0.000000 6.327096 2.127436 2.646551 2.623689 4.512791 7.761798 2.177270 1.109667 2.193336 2.918444 2.804238 4.129988 3.115831 3.880984 3.834435 3.160952 5.168015 4.392224 5.279752 3.843805 4.859590 4.340452 5.032079 6.621037 3.052728 0.000000 6.219639 3.434266 4.160320 4.603018 6.377218 6.412765 2.847223 2.178473 1.104683 2.673761 2.167282 3.092142 3.137862 5.390170 3.414052 2.708747 3.823845 3.857154 4.159164 5.917896 4.601356 4.098763 4.835494 5.347077 3.309995 2.511502 0.000000 6.225346 2.740634 4.165280 5.024549 6.251840 7.551519 2.786748 2.173233 1.106816 3.225124 2.170403 3.343305 4.249914 5.078775 2.705166 3.423163 4.411661 5.132845 5.206592 6.155740 4.100074 4.609097 4.840490 6.459776 2.636512 3.093995 1.785199 0.000000 9.271360 4.528304 3.892867 4.987013 5.778056 5.729396 2.737834 3.731279 3.610295 2.180678 5.087622 1.096423 3.441238 4.528456 5.800506 6.056819 2.166751 3.918052 3.437837 5.936413 7.201691 7.410210 7.870565 4.644558 2.333841 4.531645 3.441341 3.103374 0.000000 8.674978 4.468161 2.868935 2.412280 4.525185 5.741222 2.775640 3.226729 3.980472 2.174932 5.030568 3.434676 1.094351 4.122007 6.281723 5.122102 3.926383 2.176105 3.448244 3.620374 7.373656 6.402230 7.390091 4.656296 3.826354 2.738448 3.528033 4.681821 4.342003 0.000000 5.466158 0.991047 3.663662 4.097009 5.038005 9.727197 3.260819 2.023275 2.715339 4.551830 2.658298 5.431047 5.244827 4.312563 2.687080 3.557863 6.695337 6.541649 7.181973 4.864812 3.598478 4.292714 4.276219 8.565653 3.423580 2.378328 3.709602 3.097736 5.356793 5.016887 0.000000 10.002132 3.673648 2.177656 3.310691 2.177724 8.999151 2.925735 3.993067 5.213943 3.978541 6.347694 4.563944 4.902298 1.086368 6.719519 7.339746 5.820530 6.087282 6.490260 3.211351 7.952273 8.485912 8.724137 7.850659 2.558458 4.530417 5.706415 5.084088 4.337693 4.927720 4.582945 0.000000 4.587881 3.056371 5.635958 6.361036 7.335787 9.956096 4.624096 3.481358 2.762103 5.508954 2.179139 5.805142 6.424236 6.315700 1.095668 3.436323 6.905135 7.433226 7.652251 7.300137 2.172325 3.928006 3.412129 8.887902 4.398267 4.182343 3.735660 2.494240 5.450394 6.576947 2.699091 6.262279 0.000000 4.584924 4.387697 5.559603 5.446919 7.511294 7.804651 4.668210 3.437853 2.758616 4.712013 2.180914 5.457550 4.580857 6.845876 3.437977 1.096293 6.008681 5.218627 5.901296 6.714982 3.928369 2.168849 3.411001 6.881441 5.360471 3.013319 2.510402 3.751770 5.929394 4.440001 4.112715 7.394109 4.344907 0.000000 10.634844 6.731860 5.750968 6.501914 7.579513 3.546574 4.721014 5.622783 5.231876 3.451195 6.596768 2.179302 3.926716 6.514160 7.535319 7.217538 1.094283 3.447885 2.180995 7.511608 8.844263 8.571072 9.269634 2.702976 4.687964 6.133047 4.561862 4.936036 2.500876 5.020582 7.475892 6.480912 7.386076 6.804515 0.000000 10.105170 6.692598 5.121667 4.825323 6.687650 3.546156 4.745914 5.298641 5.485426 3.446503 6.541878 3.916130 2.175771 6.250882 7.903373 6.437412 3.446366 1.094519 2.180165 5.866406 8.974932 7.700028 8.851984 2.702842 5.588241 4.952352 4.614348 6.048490 5.012506 2.512959 7.235062 6.903169 8.247226 5.535662 4.348547 0.000000 2.644527 4.955543 7.687209 8.123815 9.211174 11.861272 6.838223 5.446698 4.753635 7.706529 3.468283 8.133793 8.379255 8.392021 2.196508 3.925704 9.131274 9.349804 9.701145 9.011948 1.093843 3.448954 2.170208 10.855107 6.791640 5.771846 5.561609 4.821004 7.894425 8.349904 4.184246 8.457913 2.527782 5.021907 9.638209 10.006221 0.000000 2.643862 5.870076 7.631637 7.432531 9.352952 10.120825 6.866646 5.418385 4.748640 7.156778 3.467215 7.885625 7.066062 8.797733 3.926021 2.194979 8.469768 7.707034 8.387109 8.547883 3.448496 1.093798 2.170901 9.281707 7.447813 4.992413 4.822113 5.571345 8.227344 6.797738 5.209432 9.325384 5.021497 2.523166 9.195035 7.922899 4.336000 0.000000 10.221551 5.137308 3.195500 2.142123 2.186200 9.439796 4.560209 5.015489 6.509494 5.191308 7.267230 6.469377 4.941977 3.198091 8.037986 7.528362 7.363047 6.055032 7.190438 1.086557 8.948432 8.486667 9.123473 8.391661 5.261263 4.519709 6.707756 7.089580 6.940646 4.124419 5.605432 4.228749 8.141733 7.215522 8.367572 6.243568 9.679168 8.918646 0.000000 C18H15FN4O 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 0 307.2172031999998 AuxInfo=1/0/N:17,18,15,16,12,13,21,22,9,24,20,14,11,19,10,23,8,7,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.2,22.2/rA:39FONN2N2N1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;s3;;;s3;s2s7;s8;s7;s9;s10;s10;s3s5;s11;s11;s12;s13;s17s18;s4s5;s15;s16;s1s21s22;s6s19;s7;s8;s9;s9;s12;s13;s2;s14;s15;s16;s17;s18;s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2736146 0.1332105 0.0994330 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 12803 LenP2D= 40495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.97D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1087.27947187702 -1087.27908875713 0.000383119891 -1087.46604206242 -0.186953305283 -1087.47391081629 -0.007868753871 -1087.54847703654 -0.074566220253 -1087.55706511037 -0.008588073835 -1087.55854276837 -0.001477657996 -1087.55861835348 -0.000075585105 -1087.55864316531 -0.000024811831 -1087.55870568328 -0.000062517972 -1087.55870539521 0.000000288064 -1087.55870606230 -0.000000667080 -1087.55870609856 -0.000000036261 -1087.55870617421 -0.000000075659 -1087.55870618070 -0.000000006486 -1087.55870618097 -0.000000000268 -1087.55870618097 -0.000000000005 -1087.55870618099 -0.000000000020 -1087.55870618 18 1.082339042466e+03 -6.246410286209e+03 2.220871327314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212220. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 3.79D+02 7.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.64D+02 2.62D+00. 117 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 8.72D-01 9.80D-02. 117 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 9.81D-04 2.43D-03. 98 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.03D-07 5.81D-05. 15 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.13D-11 6.86D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 4.07D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 584 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.219 -33.660 225.182 -4.676 13.104 189.656 393.248 -83.799 405.684 -11.429 50.686 420.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4275.200S 2017-11-22T20:59:49.000+01:00 -24.28485 -18.78194 -14.09753 -14.04289 -14.02860 -14.00797 -10.00599 -9.98769 -9.98454 -9.97612 -9.97165 -9.96071 -9.95604 -9.95572 -9.94839 -9.94628 -9.94416 -9.94271 -9.93642 -9.93619 -9.93611 -9.93581 -9.93577 -9.92809 -1.11329 -1.00617 -0.95345 -0.85146 -0.84831 -0.81792 -0.81075 -0.78976 -0.75114 -0.73377 -0.71418 -0.70866 -0.69874 -0.65650 -0.60817 -0.59442 -0.58745 -0.58476 -0.57682 -0.55054 -0.53995 -0.52432 -0.50681 -0.49764 -0.49290 -0.45875 -0.45441 -0.44977 -0.44380 -0.43516 -0.42736 -0.41660 -0.41262 -0.40952 -0.40695 -0.40303 -0.39785 -0.39493 -0.37815 -0.37603 -0.36672 -0.35775 -0.34432 -0.34225 -0.33781 -0.32989 -0.32454 -0.31753 -0.31274 -0.30766 -0.30588 -0.28397 -0.26770 -0.26403 -0.25785 -0.25333 -0.25200 -0.24573 -0.23604 -0.22896 -0.10052 -0.07494 -0.06939 -0.06006 -0.05050 -0.02588 -0.00788 0.00716 0.02768 0.03624 0.05631 0.06304 0.06704 0.07175 0.07973 0.08843 0.09077 0.09270 0.09601 0.10174 0.10842 0.11783 0.12541 0.13063 0.13203 0.13595 0.13764 0.14103 0.14448 0.14917 0.15661 0.16658 0.17548 0.17999 0.18768 0.19726 0.19866 0.20649 0.21112 0.22461 0.24402 0.25098 0.25680 0.25997 0.26224 0.26374 0.26925 0.27490 0.27888 0.28541 0.28704 0.29229 0.29502 0.30458 0.30976 0.31208 0.31647 0.31910 0.32706 0.33256 0.33613 0.34105 0.34642 0.34839 0.35418 0.35952 0.36611 0.37117 0.37374 0.37890 0.37977 0.38752 0.39491 0.39933 0.40358 0.40651 0.40929 0.41705 0.42296 0.42795 0.43708 0.45099 0.45667 0.46041 0.46111 0.47506 0.47825 0.49206 0.49318 0.50176 0.51750 0.52816 0.54712 0.55500 0.56958 0.58295 0.58611 0.59355 0.60125 0.60230 0.61144 0.61228 0.62706 0.63624 0.65240 0.65565 0.66370 0.68300 0.68665 0.70035 0.71411 0.72662 0.73939 0.74791 0.75253 0.77869 0.78764 0.80909 0.83582 0.84061 0.85138 0.87160 0.88071 0.88639 0.89509 0.90326 0.90719 0.92066 0.94323 0.94937 0.96401 0.97755 0.98975 0.99689 1.01061 1.02207 1.02845 1.05335 1.06258 1.07884 1.08963 1.11030 1.12747 1.14359 1.15479 1.15949 1.17853 1.20168 1.23402 1.26006 1.27885 1.30582 1.32114 1.34086 1.37629 1.39532 1.41000 1.44012 1.46944 1.51514 1.74470 1.91845 22.25502 22.31462 22.43500 22.45671 22.46520 22.49684 22.53020 22.54219 22.54428 22.58058 22.60669 22.63851 22.64649 22.66124 22.66474 22.70299 22.74718 22.75226 31.41191 31.45822 31.47076 31.48113 41.50815 52.97930 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 F O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.202278 -0.444679 -0.117714 -0.066661 -0.105968 -0.012893 -0.259532 -0.105444 -0.582443 0.509778 0.468289 -0.422079 -0.374543 -0.160983 -0.397202 -0.364228 -0.378246 -0.381926 0.399714 -0.286668 -0.366319 -0.364155 0.315874 -0.255571 0.246284 0.259410 0.241858 0.217318 0.244443 0.300055 0.365060 0.271994 0.263155 0.244665 0.260057 0.260390 0.259671 0.259068 0.262448 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 F O N N N N C C C C C C C C C C C C C C C C C C -0.202278 -0.079619 -0.117714 -0.066661 -0.105968 -0.012893 -0.013248 0.153967 -0.123266 0.509778 0.468289 -0.177637 -0.074488 0.111011 -0.134047 -0.119563 -0.118189 -0.121536 0.399714 -0.024221 -0.106648 -0.105087 0.315874 -0.255571 0.00000 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