Gaussian 09 GINC-KIMIK2069 CBGUSER 000250952 EM64L-G09RevD.01 9-Feb-2018 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 275.1425095999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,10,9,11,17,18,20,19,1,2,3,8,6,7,4,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.1,20.1/rA:34FFFO1O1NNNCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s13;s14;s7s15s16;s4s6;s1s2s3s18;s5s7s8;s9;s10;s10;s12;s12;s12;s6;s13;s14;s15;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3201.inp" -scrdir="/scratch/" chk=000250952.chk nprocshared=4 mem=3GB #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 000250952 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 19 19 19 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 19 19 19 18 20 9 18 27 17 20 32 20 33 34 10 12 21 11 22 23 13 14 24 25 26 15 28 16 29 17 30 17 31 19 1.3402 1.341 1.3342 1.2125 1.2187 1.4963 1.3768 1.0169 1.432 1.4163 1.0212 1.4162 1.0144 1.0061 1.5432 1.5297 1.1275 1.5037 1.1131 1.1097 1.4033 1.404 1.0959 1.0972 1.0989 1.3932 1.0931 1.3938 1.09 1.4107 1.0879 1.4051 1.0963 1.5636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 17 17 20 20 20 33 6 6 6 10 10 12 9 9 9 11 11 22 10 10 13 9 9 9 24 24 25 11 11 15 11 11 16 13 13 17 14 14 17 7 7 15 4 4 6 1 1 1 2 2 3 5 5 7 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 18 27 27 20 32 32 33 34 34 10 12 21 12 21 21 11 22 23 22 23 23 13 14 14 24 25 26 25 26 26 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 6 19 19 2 3 18 3 18 18 7 8 8 120.367 116.7975 122.3843 124.5483 115.7575 119.111 115.57 121.6422 114.0979 110.1248 108.7233 107.8758 111.0676 109.5378 109.4475 114.4059 108.4806 109.853 108.5526 110.2397 104.8457 121.5593 119.3836 119.0409 112.8922 111.0213 111.3236 107.24 107.113 106.9482 120.7623 120.2969 118.9332 121.0377 120.1262 118.8359 119.6182 119.3716 121.0093 119.4322 120.0627 120.5048 117.1117 122.7676 120.1069 125.1239 119.6068 115.2473 104.5391 104.9502 114.6954 104.9184 114.4986 112.2361 124.809 120.7026 114.4572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 27 27 27 9 9 27 27 20 20 32 32 17 17 32 32 33 33 34 34 6 6 6 12 12 12 21 21 21 6 6 6 10 10 10 21 21 21 9 9 22 22 23 23 10 10 14 14 10 10 13 13 11 11 28 28 11 11 29 29 13 13 30 30 14 14 31 31 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 9 9 9 9 9 9 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 10 12 21 10 12 21 4 19 4 19 15 16 15 16 5 8 5 8 5 7 5 7 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 7 16 7 16 7 15 7 15 1 2 3 1 2 3 113.3898 -124.7105 -6.1104 -59.0846 62.8151 -178.5848 3.9715 -177.7466 176.0142 -5.7039 -174.0492 7.3043 -2.9171 178.4364 -1.134 176.8373 -171.9901 5.9812 -10.7938 171.1434 -156.5359 25.4013 -55.9544 -177.2896 68.6378 -176.453 62.2118 -51.8609 62.5302 -58.805 -172.8776 -62.636 176.9051 57.8761 58.6881 -61.7709 179.2001 179.7579 59.299 -59.73 -40.2764 141.1999 81.0192 -97.5045 -164.6632 16.8131 -178.8774 2.1358 -0.3487 -179.3356 178.7474 -1.1232 0.1863 -179.6843 0.1233 -179.5277 179.1238 -0.5272 0.1992 -179.5963 -179.9285 0.2759 -178.4162 0.2682 1.229 179.9134 178.1801 -0.4272 -2.0253 179.3674 -120.7838 118.3388 -1.1297 60.8325 -60.045 -179.5135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9416 LenP2D= 30201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.39D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00103 0.00210 0.00361 0.00395 0.00979 0.00999 0.01290 0.01298 0.01430 0.01493 0.01528 0.01778 0.01991 0.02059 0.02060 0.02095 0.02101 0.02118 0.02135 0.02212 0.03445 0.03878 0.03920 0.04850 0.05443 0.05511 0.05623 0.05736 0.06108 0.09811 0.09949 0.10978 0.13230 0.15574 0.15922 0.15954 0.15990 0.16000 0.16002 0.16005 0.16015 0.16029 0.16054 0.16083 0.16969 0.17840 0.21942 0.22006 0.22443 0.23073 0.23273 0.23549 0.24193 0.24506 0.24721 0.25034 0.25131 0.25739 0.26762 0.27022 0.29137 0.29827 0.31091 0.32172 0.32296 0.32631 0.33277 0.33714 0.33826 0.34030 0.34129 0.34463 0.34818 0.34988 0.35149 0.36098 0.40839 0.41254 0.42207 0.42743 0.43499 0.44172 0.44429 0.44865 0.45090 0.45545 0.45856 0.46829 0.47784 0.49038 0.55138 0.56676 0.57451 0.90700 0.98028 RFO step: Lambda=-1.70352409D-08. 1 2 3 0.00255963 0.00000201 0.00000000 0.00000108 0.00000009 0.00000009 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 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 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 2.70321 2.65781 2.64948 2.38365 2.39300 2.79939 2.58434 1.93496 2.68659 2.65473 1.93107 2.63960 1.92144 1.92319 2.93343 2.91860 2.08681 2.88237 2.09693 2.09603 2.68127 2.67768 2.09088 2.08787 2.08499 2.65924 2.07074 2.66492 2.07435 2.68580 2.07510 2.68321 2.06230 2.93959 2.13408 2.07100 2.07704 2.22910 2.00430 2.04979 2.03021 2.17601 2.07634 1.93337 1.92674 1.83709 1.94783 1.91648 1.89884 2.02014 1.85854 1.90104 1.92108 1.90927 1.84539 2.13568 2.09484 2.05219 1.94212 1.92265 1.93401 1.88182 1.89192 1.88966 2.11052 2.10625 2.06635 2.13663 2.08078 2.06577 2.10836 2.08200 2.09278 2.08141 2.11928 2.08250 2.04953 2.15639 2.07725 2.21495 2.08410 1.98410 1.85860 1.86333 1.96850 1.87647 1.94197 1.94939 2.17596 2.12300 1.98423 2.14031 -1.97633 0.06988 -0.95118 1.21536 -3.02162 0.01061 -3.14006 3.10194 -0.04873 -3.12828 0.01955 0.01469 -3.12067 0.02357 -3.12063 -3.11943 0.01956 0.00104 -3.13803 -3.10206 0.04205 -0.94375 -3.08503 1.21542 -3.09819 1.04372 -0.93902 1.07793 -1.06334 -3.04608 -1.09032 3.10677 1.01608 1.06788 -1.01822 -3.10891 -3.09797 1.09911 -0.99158 -0.65473 2.52073 1.45313 -1.65460 -2.80960 0.36586 -3.10737 0.04593 0.00115 -3.12874 3.10482 -0.03550 -0.00450 3.13837 0.00071 -3.13074 3.13086 -0.00059 0.00589 -3.13838 -3.13697 0.00195 -3.13501 0.00063 -0.00363 3.13202 3.13144 -0.00382 -0.00753 3.14040 -3.10863 1.08722 -1.00991 0.04129 -2.04605 2.14001 -0.00002 -0.00006 0.00006 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -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 -0.00001 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 0.00001 0.00000 0.00000 -0.00003 -0.00022 0.00023 0.00004 0.00001 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00012 0.00001 -0.00001 0.00007 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00003 -0.00006 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00014 0.00008 0.00005 0.00013 0.00001 -0.00014 0.00007 0.00009 0.00003 -0.00013 0.00001 -0.00008 0.00011 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0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00002 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 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00003 0.00003 -0.00003 -0.00005 0.00000 0.00001 0.00004 -0.00004 0.00059 0.00052 0.00056 0.00087 0.00080 0.00083 0.00004 -0.00005 -0.00024 -0.00033 0.00004 0.00000 0.00009 0.00005 -0.00016 -0.00010 -0.00020 -0.00015 -0.00002 -0.00007 -0.00038 -0.00043 0.00001 0.00001 0.00002 0.00010 0.00010 0.00011 0.00003 0.00003 0.00004 -0.00008 -0.00010 -0.00007 -0.00018 -0.00021 -0.00018 -0.00011 -0.00014 -0.00011 0.00033 0.00035 0.00033 0.00035 0.00032 0.00034 0.00008 -0.00002 0.00006 -0.00003 -0.00006 0.00001 -0.00004 0.00002 -0.00005 -0.00007 0.00004 0.00002 0.00001 0.00006 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00004 0.00000 -0.00001 -0.00005 0.00058 0.00057 0.00065 0.00066 0.00065 0.00073 -0.00006 -0.00020 0.00021 0.00004 0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00017 -0.00001 0.00000 0.00009 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00005 -0.00006 0.00010 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00020 0.00004 0.00008 0.00013 0.00005 -0.00010 0.00008 0.00008 0.00004 -0.00012 0.00000 -0.00009 0.00012 -0.00012 -0.00001 0.00008 -0.00003 -0.00008 0.00006 0.00001 -0.00003 0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00009 0.00000 0.00007 -0.00001 -0.00004 -0.00001 0.00012 -0.00014 0.00000 0.00001 -0.00002 0.00196 0.00201 0.00195 0.00220 0.00225 0.00219 -0.00009 0.00006 -0.00033 -0.00019 0.00058 0.00060 0.00048 0.00050 -0.00024 -0.00021 -0.00014 -0.00011 0.00016 0.00013 -0.00067 -0.00070 -0.00126 -0.00121 -0.00116 -0.00126 -0.00121 -0.00116 -0.00125 -0.00120 -0.00115 -0.00061 -0.00071 -0.00060 -0.00075 -0.00085 -0.00074 -0.00067 -0.00077 -0.00066 0.00299 0.00321 0.00306 0.00327 0.00288 0.00309 0.00032 0.00011 0.00010 -0.00010 -0.00028 -0.00023 -0.00008 -0.00003 -0.00005 -0.00012 0.00015 0.00008 0.00000 0.00013 -0.00005 0.00008 -0.00001 -0.00002 0.00006 0.00004 0.00003 0.00005 -0.00009 -0.00008 0.00003 -0.00013 -0.00011 -0.00010 -0.00026 -0.00024 2.70315 2.65761 2.64969 2.38369 2.39301 2.79945 2.58435 1.93495 2.68659 2.65471 1.93107 2.63960 1.92145 1.92320 2.93326 2.91859 2.08681 2.88246 2.09693 2.09606 2.68126 2.67770 2.09088 2.08788 2.08500 2.65926 2.07074 2.66491 2.07436 2.68579 2.07510 2.68322 2.06230 2.93956 2.13403 2.07094 2.07714 2.22908 2.00430 2.04980 2.03021 2.17604 2.07634 1.93316 1.92678 1.83716 1.94796 1.91653 1.89874 2.02022 1.85861 1.90108 1.92095 1.90927 1.84530 2.13580 2.09472 2.05218 1.94220 1.92261 1.93393 1.88187 1.89193 1.88963 2.11052 2.10631 2.06630 2.13664 2.08078 2.06577 2.10837 2.08200 2.09278 2.08141 2.11928 2.08250 2.04953 2.15639 2.07724 2.21486 2.08420 1.98409 1.85868 1.86332 1.96846 1.87647 1.94209 1.94926 2.17596 2.12301 1.98421 2.14227 -1.97432 0.07183 -0.94899 1.21761 -3.01943 0.01052 -3.14000 3.10161 -0.04892 -3.12770 0.02015 0.01517 -3.12016 0.02333 -3.12084 -3.11957 0.01945 0.00121 -3.13790 -3.10273 0.04135 -0.94501 -3.08624 1.21426 -3.09945 1.04251 -0.94018 1.07668 -1.06454 -3.04723 -1.09093 3.10606 1.01548 1.06713 -1.01907 -3.10965 -3.09864 1.09834 -0.99224 -0.65174 2.52393 1.45618 -1.65133 -2.80672 0.36895 -3.10705 0.04604 0.00125 -3.12884 3.10454 -0.03572 -0.00458 3.13834 0.00065 -3.13086 3.13100 -0.00051 0.00589 -3.13825 -3.13702 0.00203 -3.13502 0.00061 -0.00357 3.13206 3.13147 -0.00377 -0.00762 3.14032 -3.10860 1.08709 -1.01003 0.04119 -2.04631 2.13977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.008880 0.002560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.429668e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 19 19 19 18 20 9 18 27 17 20 32 20 33 34 10 12 21 11 22 23 13 14 24 25 26 15 28 16 29 17 30 17 31 19 1.4305 1.4065 1.402 1.2614 1.2663 1.4814 1.3676 1.0239 1.4217 1.4048 1.0219 1.3968 1.0168 1.0177 1.5523 1.5445 1.1043 1.5253 1.1096 1.1092 1.4189 1.417 1.1064 1.1049 1.1033 1.4072 1.0958 1.4102 1.0977 1.4213 1.0981 1.4199 1.0913 1.5556 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 18 17 17 20 20 20 33 6 6 6 10 10 12 9 9 9 11 11 22 10 10 13 9 9 9 24 24 25 11 11 15 11 11 16 13 13 17 14 14 17 7 7 15 4 4 6 1 1 1 2 2 3 5 5 7 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 18 27 27 20 32 32 33 34 34 10 12 21 12 21 21 11 22 23 22 23 23 13 14 14 24 25 26 25 26 26 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 6 19 19 2 3 18 3 18 18 7 8 8 122.2738 118.6595 119.0056 127.7178 114.8378 117.4444 116.3224 124.6762 118.9657 110.7737 110.3939 105.2573 111.6026 109.8061 108.7955 115.7455 106.4862 108.9216 110.0696 109.393 105.7331 122.3654 120.0254 117.5821 111.2755 110.1595 110.8108 107.8201 108.399 108.2693 120.9239 120.6795 118.3933 122.4198 119.2201 118.3601 120.8004 119.2898 119.9073 119.2558 121.4256 119.3184 117.4294 123.5523 119.0174 126.9072 119.4104 113.6804 106.4902 106.7609 112.7867 107.5141 111.2665 111.6921 124.6731 121.6388 113.6879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 27 27 27 9 9 27 27 20 20 32 32 17 17 32 32 33 33 34 34 6 6 6 12 12 12 21 21 21 6 6 6 10 10 10 21 21 21 9 9 22 22 23 23 10 10 14 14 10 10 13 13 11 11 28 28 11 11 29 29 13 13 30 30 14 14 31 31 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 9 9 9 9 9 9 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 10 12 21 10 12 21 4 19 4 19 15 16 15 16 5 8 5 8 5 7 5 7 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 7 16 7 16 7 15 7 15 1 2 3 1 2 122.6309 -113.2354 4.0036 -54.4989 69.6348 -173.1261 0.6079 -179.9121 177.7281 -2.7919 -179.2372 1.1203 0.8415 -178.801 1.3505 -178.7988 -178.7301 1.1207 0.0597 -179.7961 -177.7349 2.4093 -54.0729 -176.759 69.6385 -177.5133 59.8006 -53.8019 61.761 -60.9251 -174.5276 -62.4705 178.0048 58.2171 61.185 -58.3398 -178.1274 -177.5007 62.9745 -56.8131 -37.5135 144.427 83.258 -94.8016 -160.9783 20.9621 -178.0389 2.6317 0.0656 -179.2638 177.8932 -2.0338 -0.2577 179.8153 0.0405 -179.3782 179.3849 -0.0338 0.3374 -179.816 -179.735 0.1116 -179.6231 0.0362 -0.2079 179.4514 179.4184 -0.2187 -0.4314 179.9314 -178.1112 62.2928 -57.8637 2.366 -117.2299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.1425095999998 AuxInfo=1/0/N:12,13,14,15,16,10,9,11,17,18,20,19,1,2,3,8,6,7,4,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.1,20.1/rA:34FFFO1O1NNNCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s13;s14;s7s15s16;s4s6;s1s2s3s18;s5s7s8;s9;s10;s10;s12;s12;s12;s6;s13;s14;s15;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.120535 0.000000 2.121041 2.121194 0.000000 3.364508 3.348514 2.673693 0.000000 6.966903 8.974273 8.267948 7.874681 0.000000 2.983846 2.974765 3.633736 2.299230 7.562323 0.000000 5.904501 7.788692 6.705222 6.120314 2.337086 6.397859 0.000000 7.741203 9.760321 8.583905 8.380276 2.291995 8.666706 2.381668 0.000000 4.391316 4.407839 4.900941 2.847649 7.706321 1.496287 6.541068 8.886547 0.000000 4.856339 5.419363 5.787080 3.886394 6.605035 2.491883 5.742351 8.013620 1.543248 0.000000 4.480020 5.574327 5.477271 3.809285 5.223563 2.978903 4.238731 6.521128 2.561315 1.503674 0.000000 5.404362 4.927125 5.867642 3.965424 9.040010 2.459318 8.020496 10.348300 1.529685 2.533522 3.896467 0.000000 4.497416 5.617776 5.017618 3.198786 5.278897 3.322075 3.708229 6.086623 3.018430 2.537534 1.403303 4.502172 0.000000 4.793357 6.219936 6.168170 4.961535 4.143953 3.938342 3.748875 5.787054 3.763226 2.510802 1.404042 4.957971 2.419398 0.000000 4.820266 6.282770 5.320216 3.992702 4.319974 4.436643 2.425273 4.790090 4.370496 3.816944 2.431117 5.873908 1.393225 2.797649 0.000000 5.104610 6.835042 6.429240 5.521198 2.809064 4.922653 2.490629 4.401199 4.921611 3.801797 2.435538 6.235374 2.804070 1.393756 2.439868 0.000000 5.111022 6.859594 6.031741 5.108321 2.929682 5.128003 1.432031 3.743272 5.165938 4.311537 2.808237 6.622308 2.423575 2.416951 1.410669 1.405131 0.000000 2.447826 2.445770 2.409081 1.212486 7.636807 1.376763 6.164935 8.396209 2.493430 3.506216 3.546616 3.559489 3.352942 4.533213 4.213034 5.213041 5.072575 0.000000 1.340205 1.340967 1.334197 2.405842 7.867339 2.485264 6.527039 8.534777 3.893050 4.751550 4.620217 4.800022 4.470969 5.289487 5.014908 5.766723 5.637270 1.563563 0.000000 6.763019 8.762178 7.790063 7.410218 1.218723 7.456472 1.416334 1.416163 7.630588 6.682508 5.208414 9.057926 4.938544 4.390958 3.759646 2.999507 2.521337 7.329457 7.563524 0.000000 4.777018 4.759236 4.853160 2.376730 7.918872 2.132105 6.472328 8.853130 1.127512 2.194704 2.849854 2.181673 2.791383 4.220114 4.122507 5.207867 5.167391 2.543829 4.098328 7.685247 0.000000 5.937815 6.415559 6.727279 4.574265 7.025000 3.444427 6.181189 8.422882 2.170197 1.113139 2.136641 2.780248 2.978181 3.071407 4.235994 4.304213 4.774623 4.399644 5.754809 7.110239 2.499774 0.000000 4.985719 5.544135 6.224288 4.658860 6.720878 2.814932 6.213017 8.364445 2.185463 1.109705 2.155691 2.718012 3.433699 2.603906 4.578644 3.991816 4.799918 4.033381 5.053338 6.980765 3.113940 1.761679 0.000000 5.471192 5.008000 6.244025 4.693690 9.119894 2.765460 8.351943 10.607700 2.201172 2.808160 4.205741 1.095901 5.062579 5.018409 6.387765 6.354990 6.943931 4.043140 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6.346690 2.830772 1.410217 2.448246 0.000000 6.136516 7.314360 5.497051 5.608328 2.996234 5.247359 1.421682 3.717358 5.281755 4.388625 2.864121 6.747675 2.459358 2.441713 1.421266 1.419896 0.000000 2.487907 2.446416 2.449029 1.261374 8.055717 1.367576 6.522935 8.691682 2.495645 3.589299 3.732876 3.509262 3.525931 4.802576 4.468134 5.551961 5.411203 0.000000 1.430476 1.406450 1.402042 2.436782 8.283942 2.449261 6.898084 8.850706 3.861845 4.784680 4.748828 4.732490 4.577768 5.526448 5.225635 6.092625 5.957850 1.555563 0.000000 7.980684 9.284205 7.212175 7.926731 1.266321 7.609061 1.404822 1.396818 7.771465 6.796250 5.297867 9.213878 4.986998 4.472343 3.774754 3.066816 2.537397 7.698730 7.944856 0.000000 4.648307 4.812883 4.791766 2.417689 8.106084 2.067583 6.582667 8.923672 1.104292 2.188786 2.884316 2.168829 2.864782 4.271352 4.221666 5.297820 5.282184 2.505064 4.043342 7.815630 0.000000 5.869736 6.785904 6.421084 4.717712 7.215459 3.423151 6.257992 8.513892 2.149097 1.109648 2.172425 2.755049 3.055291 3.105510 4.318650 4.366179 4.865682 4.445180 5.763083 7.240927 2.482131 0.000000 4.764839 6.154090 5.805046 4.819551 6.883633 2.819374 6.267233 8.434134 2.180954 1.109169 2.163390 2.745297 3.455536 2.641223 4.610571 4.044454 4.861239 4.096464 5.062831 7.091244 3.094698 1.768912 0.000000 4.738005 5.516555 6.144483 4.667783 9.325452 2.780254 8.462666 10.709972 2.202204 2.837099 4.258037 1.106448 5.126773 5.104049 6.469975 6.461903 7.059186 3.982469 4.950603 9.423386 3.099600 3.153934 2.565203 0.000000 5.911357 6.307783 6.809509 4.649033 9.559614 3.441344 8.463603 10.779802 2.186827 2.796609 4.247619 1.104851 4.879655 5.330682 6.282289 6.650883 7.064677 4.417633 5.745449 9.536054 2.527112 2.530475 3.056455 1.786936 0.000000 4.844744 4.840270 5.802641 3.720826 10.071449 2.738380 8.815584 11.131940 2.193974 3.523068 4.786940 1.103331 5.197158 5.950568 6.566041 7.191861 7.463179 3.426379 4.577300 9.950476 2.496119 3.753742 3.775881 1.792261 1.789503 0.000000 2.172253 3.542702 3.576074 3.239877 7.669647 1.023937 6.693762 8.828634 2.167457 2.786554 3.284005 2.881160 3.869100 4.001168 4.916731 5.035266 5.433288 2.068024 2.545057 7.644037 2.994062 3.808769 2.709868 2.770518 3.888142 3.223090 0.000000 5.082667 5.424387 4.439406 2.794403 6.420138 3.143034 4.585012 6.899725 2.802878 2.816268 2.191014 4.250108 1.095790 3.430856 2.155807 3.926165 3.439135 3.105309 4.356821 5.913588 2.223673 3.175295 3.840806 4.989623 4.528385 4.690094 3.921758 0.000000 5.598317 7.337585 6.268514 6.049771 4.692915 4.380219 4.657184 6.535836 4.129958 2.740436 2.175159 5.080439 3.423444 1.097699 3.896182 2.159696 3.428464 5.350428 6.011436 5.142270 4.773117 3.234973 2.389068 4.923251 5.337594 6.066350 4.140272 4.346725 0.000000 6.169252 6.649861 4.917051 4.496112 4.911975 5.077953 2.641931 4.736245 5.103460 4.745935 3.446450 6.619407 2.167488 3.896542 1.098095 3.445854 2.186806 4.783605 5.491114 4.044952 4.672294 5.139682 5.574500 7.225013 6.925341 7.088360 5.614732 2.465506 4.994202 0.000000 6.628426 8.309421 6.634350 7.023767 2.192343 5.955901 2.749960 4.159327 5.969488 4.735822 3.468020 7.215313 3.922079 2.187360 3.435768 1.091324 2.173619 6.497419 6.903062 2.772203 6.326986 5.208835 4.731617 7.215973 7.513176 8.098710 5.803428 5.017393 2.500885 4.346313 0.000000 7.373151 8.217846 6.159119 6.546635 3.245873 6.792898 1.021879 2.465330 6.947348 6.273602 4.769982 8.470412 3.932561 4.511809 2.527867 3.376588 2.070243 6.603579 6.976773 2.083513 6.729024 6.700947 6.857833 8.897308 8.795603 9.056087 7.076508 4.595448 5.482237 2.289957 3.750867 0.000000 9.701733 10.958363 8.778946 9.758877 2.517475 9.580868 3.263204 1.016784 9.810803 8.856207 7.357200 11.264828 6.981127 6.502455 5.690900 5.092277 4.564863 9.572058 9.671898 2.060218 9.823888 9.286157 9.127841 11.465240 11.594022 11.981101 9.588971 7.846614 7.092283 5.737601 4.621591 3.478057 0.000000 9.120471 10.062299 7.869122 8.691454 3.261308 8.897576 2.580061 1.017709 9.138991 8.377986 6.853541 10.653975 6.165714 6.311612 4.774531 4.969540 3.999108 8.691918 8.847979 2.145783 8.981751 8.806816 8.838256 11.001453 10.992294 11.264806 9.063814 6.866144 7.119425 4.527223 4.875845 2.271908 1.752669 0.000000 0.4963480 0.1577843 0.1344195 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9312 LenP2D= 29777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1078.20159596625 -1077.98873345287 0.212862513381 -1078.50205466929 -0.513321216424 -1078.53426725207 -0.032212582777 -1078.66875650726 -0.134489255193 -1078.67776048479 -0.009003977530 -1078.68041454394 -0.002654059147 -1078.68061505288 -0.000200508938 -1078.68064046059 -0.000025407716 -1078.68059505531 0.000045405279 -1078.68059434162 0.000000713691 -1078.68059551703 -0.000001175407 -1078.68059553968 -0.000000022654 -1078.68059558176 -0.000000042079 -1078.68059558731 -0.000000005552 -1078.68059558744 -0.000000000130 -1078.68059558748 -0.000000000036 -1078.68059558749 -0.000000000013 -1078.68059559 18 1.074926490815e+03 -5.706972533799e+03 1.966122900442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79735159e-01 6.27376001e-01 3.85597913e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 9 9 9 8 8 7 7 7 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 0.052765885 -0.011959138 -0.051198384 -0.069966103 -0.004062663 -0.026203551 0.011634095 -0.019591510 0.063345455 0.012757902 0.023255251 0.065165209 -0.000198059 0.010311803 -0.063593177 0.005172150 0.006294725 0.009311366 0.003531093 0.002230035 -0.007882867 -0.009263322 -0.000003026 -0.002737664 -0.002554966 -0.000430811 0.003365977 -0.001694233 0.009633915 -0.002389159 -0.005362933 0.001468398 -0.007068521 -0.007359048 0.004049598 0.005417543 -0.004817168 0.003208914 0.007124118 -0.002026271 0.001243853 0.000400639 0.002101547 -0.000242673 0.000365447 0.009502060 -0.003631260 -0.014569966 0.015011017 -0.010288074 0.010242623 -0.013987445 -0.019617593 -0.057491375 0.005000351 0.034692052 0.009362737 0.007034091 -0.010755023 0.062540424 -0.003466061 -0.008217339 -0.013441761 -0.004074637 -0.000889394 0.001077740 -0.000779025 -0.001523480 0.000998996 0.001306520 -0.002625633 -0.007016828 0.001912588 0.005294102 0.000046632 -0.002024610 -0.001855902 0.002839482 -0.001026822 -0.004963290 -0.003614945 0.000213494 -0.000002290 0.001255518 -0.001832739 0.000784787 -0.004095407 0.002457894 -0.001777136 0.005573361 -0.001812574 0.000463399 0.004890418 0.001326039 -0.000753245 -0.000471920 0.002888956 0.002965553 -0.006168289 -0.002369665 -0.002706905 0.014620129 0.069966103 0.018873019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.71151087098 -1078.71156853262 -0.000057661644 -1078.71156853511 -0.000000002484 -1078.71156863932 -0.000000104208 -1078.71156875774 -0.000000118421 -1078.71156877017 -0.000000012431 -1078.71156877070 -0.000000000529 -1078.71156877078 -0.000000000080 -1078.71156877078 0.000000000002 -1078.71156877 9 1.073792648053e+03 -5.643648038355e+03 1.935124404986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.17880 1.17433 0.81408 0.74465 0.56405 0.89800 0.81835 0.91443 0.15048 0.25724 0.14256 1.17434 0.81405 0.74928 0.56251 0.91759 0.79342 0.91676 0.10817 0.20852 0.10647 1.17440 0.81409 0.76566 0.31482 0.81432 0.80489 0.94864 -0.04804 0.14473 -0.21177 1.17446 0.81428 0.79575 0.20779 0.78301 0.86778 0.86695 0.16359 0.08280 0.05082 1.17494 0.81371 0.82400 0.34564 0.69051 0.90225 0.67561 0.07313 0.11293 0.08346 1.17451 0.81446 0.79423 0.12611 0.83316 0.79122 0.86124 0.14237 0.14283 0.05443 0.51264 0.23532 0.50911 0.26003 0.51271 0.28186 0.50939 0.28493 0.50863 0.26885 0.50893 0.24966 0.48649 0.17895 0.51545 0.23658 0.51648 0.25449 0.51555 0.26577 0.50498 0.18672 0.49948 0.20862 0.48677 0.16591 0.49379 0.20066 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 F F F O O N N N 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 -0.180017 -0.144198 -0.138484 -0.230317 -0.290914 -0.364713 -0.472143 -0.661540 -0.045176 -0.558340 0.550186 -0.689890 -0.381521 -0.445192 -0.478171 -0.351114 0.478262 0.192781 0.303823 0.265441 0.252043 0.230855 0.205428 0.205688 0.222520 0.241415 0.334555 0.247969 0.229030 0.218674 0.308299 0.291906 0.347312 0.305545 0.00000 5.54032245e-01 8.54211503e-01 1.89484398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4082 2.1712 0.4816 2.6323 -101.1856 -116.6813 -118.7156 -20.4022 32.6702 -3.0419 11.0086 -4.4871 -6.5214 -20.4022 32.6702 -3.0419 143.1129 -33.4720 -38.7955 2.7875 -53.1741 66.8066 20.9597 -12.2211 -12.2021 -16.2873 -5910.8131 -1731.7360 -914.5199 -496.2612 888.5503 -36.0474 231.9469 439.1883 207.1280 -1412.0695 -1380.7984 -445.9168 13.6680 113.9359 0.6908 0 -1078.7115688 8.092E-9 1.541E-5 8.1845886,-3.3360524,-4.8485363,-15.1685017,24.2894863,-2.2615994 C01 [X(C12H14F3N3O2)] 0.5540322 0.8542115 0.1894844 @ 0.000005128 0.000011102 0.000015778 0.000048330 0.000020046 -0.000018771 0.000049107 -0.000024907 0.000028655 0.000005164 0.000016072 0.000009331 -0.000000802 0.000005382 -0.000005928 -0.000010089 -0.000012484 -0.000016499 0.000007958 -0.000006539 0.000002092 -0.000009087 -0.000014313 -0.000001714 0.000002897 0.000018219 0.000004476 -0.000019302 -0.000002769 0.000004066 0.000001741 -0.000001837 0.000000262 0.000004605 -0.000004027 0.000000199 -0.000001873 -0.000002223 -0.000000777 0.000000080 0.000000289 -0.000002426 0.000003299 0.000001746 0.000006008 0.000005849 -0.000011427 0.000000794 -0.000000018 0.000004509 -0.000006008 0.000007079 -0.000012454 0.000017749 -0.000111410 -0.000007484 -0.000027239 -0.000007195 0.000007042 -0.000003082 0.000000441 -0.000000340 -0.000007395 0.000001516 -0.000000814 -0.000004584 0.000000495 -0.000000788 -0.000002741 -0.000002193 -0.000000429 -0.000002359 -0.000000511 0.000003439 0.000003016 -0.000001929 -0.000002184 0.000003213 0.000011419 0.000005312 -0.000000504 -0.000000390 0.000000932 0.000000773 -0.000001191 -0.000000832 -0.000002648 0.000001888 0.000002792 0.000001685 0.000001287 0.000002072 -0.000000316 -0.000002750 -0.000003509 -0.000002015 0.000004509 0.000001399 -0.000001998 0.000005946 0.000009008 0.000008908 275.1425095999998 AuxInfo=1/0/N:12,13,14,15,16,10,9,11,17,18,20,19,1,2,3,8,6,7,4,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.1,20.1/rA:34FFFO1O1NNNCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s13;s14;s7s15s16;s4s6;s1s2s3s18;s5s7s8;s9;s10;s10;s12;s12;s12;s6;s13;s14;s15;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000250952 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H14F3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.1425095999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,10,9,11,17,18,20,19,1,2,3,8,6,7,4,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.1,20.1/rA:34FFFO1O1NNNCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s13;s14;s7s15s16;s4s6;s1s2s3s18;s5s7s8;s9;s10;s10;s12;s12;s12;s6;s13;s14;s15;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4214.inp" -scrdir="/scratch/" chk=000250952-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250952 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 19 19 19 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000052 0.137995 0.029469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.242214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.0193978056 228 536 228 75 75 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 34 34 34 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 0 275.1425095999998 AuxInfo=1/0/N:12,13,14,15,16,10,9,11,17,18,20,19,1,2,3,8,6,7,4,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.1,20.1/rA:34FFFO1O1NNNCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s13;s14;s7s15s16;s4s6;s1s2s3s18;s5s7s8;s9;s10;s10;s12;s12;s12;s6;s13;s14;s15;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272999 0.000000 2.273482 2.265099 0.000000 3.645666 2.965771 2.938528 0.000000 8.112564 9.662966 7.685347 8.442877 0.000000 2.660215 3.409787 3.450348 2.352266 7.771837 0.000000 7.111816 8.216703 6.196433 6.637292 2.366679 6.522385 0.000000 8.975866 10.129076 7.959780 8.817727 2.326023 8.751932 2.345493 0.000000 4.126884 4.722923 4.758636 2.926268 7.902786 1.481373 6.651588 8.969442 0.000000 4.805301 5.881886 5.439274 4.073798 6.775553 2.497060 5.808913 8.080652 1.552305 0.000000 4.845201 6.028981 5.005977 4.133194 5.369715 3.013615 4.284069 6.563349 2.606355 1.525284 0.000000 4.843324 5.283858 5.866514 3.935149 9.251384 2.484826 8.140128 10.449055 1.544457 2.561315 3.954644 0.000000 5.045817 5.812936 4.561272 3.547252 5.392233 3.328490 3.731679 6.076346 3.080463 2.580058 1.418866 4.579903 0.000000 5.343036 6.887578 5.630950 5.356151 4.273733 4.041395 3.769997 5.834968 3.835415 2.548963 1.416964 5.042695 2.425439 0.000000 5.694151 6.496509 4.830060 4.430753 4.396603 4.487923 2.429561 4.748723 4.455959 3.870230 2.458771 5.971620 1.407208 2.798535 0.000000 5.973439 7.491950 5.870742 6.000891 2.913603 5.056756 2.503733 4.439814 5.024247 3.863234 2.477715 6.346690 2.830772 1.410217 2.448247 0.000000 6.136516 7.314360 5.497051 5.608328 2.996234 5.247359 1.421683 3.717358 5.281755 4.388625 2.864120 6.747675 2.459358 2.441713 1.421266 1.419896 0.000000 2.487908 2.446416 2.449030 1.261374 8.055717 1.367576 6.522935 8.691682 2.495645 3.589298 3.732875 3.509262 3.525931 4.802576 4.468133 5.551961 5.411202 0.000000 1.430477 1.406450 1.402042 2.436782 8.283942 2.449261 6.898083 8.850705 3.861846 4.784680 4.748829 4.732491 4.577769 5.526448 5.225635 6.092625 5.957850 1.555563 0.000000 7.980684 9.284204 7.212176 7.926731 1.266321 7.609061 1.404822 1.396818 7.771465 6.796249 5.297867 9.213878 4.986998 4.472343 3.774754 3.066815 2.537397 7.698730 7.944856 0.000000 4.648307 4.812883 4.791766 2.417688 8.106084 2.067582 6.582667 8.923671 1.104292 2.188786 2.884316 2.168830 2.864782 4.271352 4.221665 5.297820 5.282184 2.505063 4.043341 7.815629 0.000000 5.869737 6.785904 6.421085 4.717712 7.215459 3.423151 6.257992 8.513892 2.149096 1.109648 2.172425 2.755049 3.055291 3.105510 4.318650 4.366180 4.865682 4.445180 5.763083 7.240927 2.482131 0.000000 4.764840 6.154090 5.805046 4.819551 6.883633 2.819374 6.267234 8.434135 2.180953 1.109170 2.163390 2.745296 3.455537 2.641224 4.610572 4.044455 4.861240 4.096464 5.062832 7.091244 3.094698 1.768912 0.000000 4.738005 5.516555 6.144483 4.667783 9.325451 2.780254 8.462666 10.709972 2.202204 2.837099 4.258037 1.106448 5.126774 5.104049 6.469975 6.461903 7.059186 3.982468 4.950603 9.423386 3.099600 3.153934 2.565203 0.000000 5.911358 6.307783 6.809509 4.649033 9.559613 3.441344 8.463602 10.779802 2.186826 2.796610 4.247619 1.104851 4.879655 5.330682 6.282289 6.650883 7.064677 4.417633 5.745449 9.536053 2.527112 2.530474 3.056455 1.786936 0.000000 4.844744 4.840270 5.802641 3.720826 10.071449 2.738380 8.815584 11.131940 2.193974 3.523068 4.786940 1.103331 5.197158 5.950568 6.566041 7.191861 7.463179 3.426379 4.577301 9.950476 2.496119 3.753742 3.775881 1.792261 1.789503 0.000000 2.172254 3.542703 3.576075 3.239877 7.669646 1.023937 6.693762 8.828634 2.167457 2.786553 3.284004 2.881160 3.869100 4.001168 4.916731 5.035266 5.433288 2.068024 2.545058 7.644036 2.994062 3.808769 2.709868 2.770517 3.888142 3.223091 0.000000 5.082667 5.424388 4.439407 2.794404 6.420137 3.143035 4.585012 6.899725 2.802878 2.816268 2.191014 4.250109 1.095790 3.430856 2.155807 3.926165 3.439134 3.105310 4.356821 5.913588 2.223673 3.175295 3.840806 4.989623 4.528385 4.690094 3.921758 0.000000 5.598317 7.337585 6.268514 6.049771 4.692915 4.380218 4.657185 6.535837 4.129957 2.740436 2.175159 5.080439 3.423444 1.097699 3.896183 2.159697 3.428464 5.350428 6.011436 5.142270 4.773116 3.234973 2.389068 4.923251 5.337593 6.066350 4.140271 4.346725 0.000000 6.169253 6.649862 4.917052 4.496113 4.911975 5.077954 2.641931 4.736245 5.103460 4.745935 3.446450 6.619407 2.167488 3.896543 1.098096 3.445855 2.186806 4.783605 5.491115 4.044952 4.672293 5.139683 5.574501 7.225014 6.925341 7.088360 5.614733 2.465507 4.994203 0.000000 6.628426 8.309421 6.634351 7.023767 2.192343 5.955901 2.749960 4.159327 5.969487 4.735821 3.468019 7.215313 3.922079 2.187360 3.435769 1.091323 2.173620 6.497419 6.903063 2.772203 6.326986 5.208835 4.731618 7.215972 7.513176 8.098710 5.803427 5.017393 2.500885 4.346314 0.000000 7.373150 8.217846 6.159120 6.546635 3.245873 6.792898 1.021879 2.465330 6.947348 6.273602 4.769982 8.470411 3.932560 4.511809 2.527866 3.376588 2.070243 6.603578 6.976773 2.083513 6.729023 6.700947 6.857834 8.897308 8.795603 9.056087 7.076507 4.595447 5.482238 2.289957 3.750868 0.000000 9.701733 10.958363 8.778947 9.758878 2.517476 9.580868 3.263205 1.016784 9.810803 8.856207 7.357200 11.264828 6.981128 6.502455 5.690900 5.092277 4.564864 9.572058 9.671898 2.060219 9.823888 9.286158 9.127842 11.465240 11.594023 11.981101 9.588971 7.846614 7.092284 5.737602 4.621592 3.478058 0.000000 9.120471 10.062299 7.869123 8.691454 3.261308 8.897576 2.580061 1.017710 9.138991 8.377986 6.853541 10.653975 6.165714 6.311612 4.774531 4.969540 3.999109 8.691917 8.847979 2.145784 8.981750 8.806817 8.838257 11.001453 10.992294 11.264806 9.063814 6.866144 7.119426 4.527222 4.875846 2.271908 1.752670 0.000000 C12H14F3N3O2 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 0 275.1425095999998 AuxInfo=1/0/N:12,13,14,15,16,10,9,11,17,18,20,19,1,2,3,8,6,7,4,5/E:(2,3)(4,5)(13,14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.1,20.1/rA:34FFFO1O1NNNCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s10;s9;s11;s11;s13;s14;s7s15s16;s4s6;s1s2s3s18;s5s7s8;s9;s10;s10;s12;s12;s12;s6;s13;s14;s15;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4963479 0.1577843 0.1344195 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= 11026 NPrTT= 57078 LenC2= 9312 LenP2D= 29777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 216 216 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1078.22076475301 -1077.02363587828 1.197128874730 -1077.99232539107 -0.968689512789 -1078.64512498173 -0.652799590664 -1078.64398090226 0.001144079467 -1078.70531590919 -0.061335006931 -1078.71009628922 -0.004780380020 -1078.71140694663 -0.001310657411 -1078.71153948111 -0.000132534487 -1078.71161191031 -0.000072429199 -1078.71161697889 -0.000005068581 -1078.71161184487 0.000005134020 -1078.71161230952 -0.000000464648 -1078.71161237485 -0.000000065330 -1078.71161259382 -0.000000218969 -1078.71161268460 -0.000000090777 -1078.71161268784 -0.000000003238 -1078.71161268825 -0.000000000416 -1078.71161268829 -0.000000000042 -1078.71161268831 -0.000000000020 -1078.71161269 20 1.073792380892e+03 -5.643647445478e+03 1.935124054092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789249. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.05D+02 1.19D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 7.69D+01 1.67D+00. 102 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.70D-01 1.01D-01. 102 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 3.52D-04 2.34D-03. 73 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 7.08D-08 3.98D-05. 15 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.16D-11 4.61D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.09D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.290 -39.400 144.362 -10.217 -24.352 136.371 309.558 -67.159 244.219 -31.173 -82.023 310.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2356.200S Fri Feb 9 23:49:02 2018 -24.32032 -24.31620 -24.31568 -18.76884 -18.73332 -14.05970 -14.04456 -14.02611 -10.16369 -10.04100 -10.03830 -9.96467 -9.95707 -9.91898 -9.91503 -9.91052 -9.90806 -9.90706 -9.90553 -9.89866 -1.20299 -1.12657 -1.12558 -0.98262 -0.96378 -0.88174 -0.86986 -0.82913 -0.77747 -0.74318 -0.69585 -0.67826 -0.67579 -0.63597 -0.59783 -0.58103 -0.56674 -0.55972 -0.54407 -0.52983 -0.52898 -0.52134 -0.50918 -0.49712 -0.46198 -0.45449 -0.43213 -0.42075 -0.40578 -0.40246 -0.39992 -0.39941 -0.39464 -0.39188 -0.38225 -0.37647 -0.37551 -0.37449 -0.36613 -0.36062 -0.35604 -0.35423 -0.35178 -0.34816 -0.32996 -0.32385 -0.31256 -0.29885 -0.27056 -0.24677 -0.24103 -0.23292 -0.22715 -0.21601 -0.19133 -0.07481 -0.04022 -0.03916 0.01196 0.01359 0.02513 0.03348 0.05368 0.06930 0.07867 0.08180 0.08460 0.09697 0.09884 0.10168 0.11098 0.11225 0.13068 0.14100 0.14921 0.15288 0.15531 0.16546 0.16841 0.16923 0.17896 0.19350 0.20763 0.21059 0.21523 0.23054 0.24218 0.24539 0.24606 0.25850 0.26529 0.27186 0.27598 0.28376 0.29449 0.29840 0.30580 0.30917 0.31220 0.32643 0.33175 0.33676 0.33979 0.34245 0.35293 0.36440 0.36722 0.37919 0.38557 0.39366 0.40440 0.41257 0.42039 0.42627 0.43846 0.44197 0.45028 0.45217 0.47552 0.48592 0.48640 0.49397 0.49926 0.50854 0.52731 0.53525 0.56646 0.58612 0.58895 0.59661 0.60674 0.63114 0.63771 0.64527 0.67196 0.70064 0.72140 0.72759 0.74416 0.76443 0.76817 0.77782 0.78352 0.79498 0.80201 0.82258 0.83338 0.84381 0.86020 0.87008 0.88208 0.88941 0.91685 0.92906 0.93378 0.94222 0.95106 0.95478 0.96080 0.99227 1.01100 1.02014 1.03973 1.05356 1.06101 1.06667 1.07214 1.08654 1.10228 1.12638 1.15447 1.15559 1.18702 1.21280 1.24116 1.25588 1.29079 1.31744 1.35747 1.40653 1.42355 1.47675 1.50091 1.69166 1.69460 1.78268 1.82741 2.12862 22.23215 22.31404 22.38373 22.43859 22.52111 22.55825 22.58170 22.62058 22.63225 22.67570 22.72797 22.78766 31.43643 31.46381 31.49609 41.53772 41.54494 52.89129 52.90530 53.02912 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 F F F O O N N N 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 -0.180032 -0.144216 -0.138489 -0.230270 -0.290930 -0.364694 -0.472128 -0.661527 -0.045183 -0.558450 0.549935 -0.689903 -0.381314 -0.445093 -0.478079 -0.351202 0.478190 0.192598 0.303963 0.265465 0.252085 0.230898 0.205454 0.205688 0.222510 0.241428 0.334562 0.247980 0.229015 0.218623 0.308326 0.291920 0.347313 0.305555 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 F F F O O N N N C C C C C C C C C C C C -0.180032 -0.144216 -0.138489 -0.230270 -0.290930 -0.030132 -0.180208 -0.008659 0.206902 -0.122098 0.549935 -0.020276 -0.133333 -0.216078 -0.259456 -0.042876 0.478190 0.192598 0.303963 0.265465 0.00000 5.48072602e-01 6.88364706e-01 5.46743658e-01 2.04289610e+02 -3.93998932e+01 1.44362211e+02 -1.02169142e+01 -2.43518266e+01 1.36370802e+02 -8.7194 -0.0011 -0.0006 -0.0004 1.3656 6.6633 13.7315 22.0081 30.0667 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5381 21.9057 30.0095 43.0849 51.9079 58.9571 79.0903 101.5228 133.5182 157.7369 165.0953 212.7489 213.9342 239.9056 270.6482 280.0603 289.3637 317.4676 357.3246 364.4730 377.9837 386.1678 410.3535 431.6003 443.4903 482.8503 494.2359 515.2111 523.2977 552.5985 592.4990 629.3477 634.4688 643.5446 662.7735 707.2093 710.1735 718.6499 781.4362 811.6569 819.2767 839.0060 846.4577 867.8600 914.5681 939.9778 953.8360 974.0959 988.0528 1010.2858 1010.9094 1034.7235 1041.8910 1071.2605 1083.3083 1121.1109 1131.9617 1155.0797 1198.8091 1207.5935 1215.7095 1260.3401 1269.1758 1288.5055 1295.1763 1320.4263 1350.4925 1354.1699 1383.3583 1391.4372 1417.2959 1455.9145 1469.6611 1474.5115 1503.0735 1505.4616 1518.3345 1587.8925 1613.4361 1631.3644 1650.3604 1660.1964 2961.7603 2983.2500 3008.5972 3045.5126 3081.1442 3097.3138 3107.8628 3116.8288 3143.1371 3191.5222 3528.0163 3529.9148 3543.5928 3698.0563 9.1121 15.9125 5.1505 10.7624 5.1889 4.6286 3.6923 4.5957 4.8968 4.4537 3.8501 1.1565 3.3525 7.4925 8.1314 1.4929 3.8141 3.8486 4.1228 5.2159 5.3144 4.5782 2.9765 5.3909 4.8293 3.1052 1.1940 4.1902 3.4960 3.3762 1.2161 7.1516 8.3038 1.4209 3.9205 11.4579 8.3537 3.4659 3.9622 5.7242 1.7529 3.3803 1.6576 1.8814 1.5761 1.8669 1.3858 4.1823 1.3310 3.5903 5.2359 12.3587 1.9361 2.5520 2.3024 3.3148 1.6719 2.2485 1.1753 1.3913 2.1280 2.2899 1.9762 2.5148 1.5188 1.5029 1.5493 1.3476 2.8278 1.3605 3.3192 1.1024 1.0908 1.0509 2.1632 1.6943 2.9662 3.6134 1.4564 5.2738 10.7740 3.6614 1.0599 1.0367 1.0985 1.0870 1.0981 1.1004 1.0887 1.0905 1.0950 1.0943 1.0775 1.0723 1.0494 1.1039 0.0010 0.0045 0.0027 0.0118 0.0082 0.0095 0.0136 0.0279 0.0514 0.0653 0.0618 0.0308 0.0904 0.2541 0.3509 0.0690 0.1882 0.2285 0.3101 0.4082 0.4474 0.4022 0.2953 0.5917 0.5596 0.4265 0.1718 0.6553 0.5641 0.6074 0.2515 1.6689 1.9695 0.3467 1.0147 3.3764 2.4823 1.0546 1.4255 2.2218 0.6932 1.4020 0.6997 0.8349 0.7767 0.9718 0.7428 2.3381 0.7656 2.1591 3.1526 7.7960 1.2383 1.7255 1.5920 2.4547 1.2622 1.7675 0.9952 1.1954 1.8530 2.1431 1.8756 2.4599 1.5011 1.5438 1.6648 1.4560 3.1883 1.5520 3.9283 1.3768 1.3882 1.3462 2.8795 2.2624 4.0288 5.3680 2.2337 8.2694 17.2896 5.9459 5.4781 5.4361 5.8585 5.9404 6.1419 6.2195 6.1955 6.2419 6.3739 6.5671 7.9016 7.8719 7.7641 8.8945 0.2577 1.2512 9.2531 8.3791 4.2845 6.4006 1.3232 0.5226 0.1882 12.3461 1.1302 0.9295 3.2756 5.2664 7.4247 17.5782 4.0785 14.5382 0.8506 1.8002 3.0214 4.3378 0.7505 9.1762 3.2785 16.1862 313.7582 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