Gaussian 09 GINC-KIMIK2033 CBGUSER 000183121 EM64L-G09RevD.01 16-Oct-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 487.0773191999999 0 1 AuxInfo=1/0/N:31,28,23,21,25,27,20,22,18,19,26,24,29,30,2,1,3,4,5,6,7,8,17,13,14,16,15,11,12,9,10/E:(17,18,19)(20,21,22)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.2,28.1,29.1,30.1,31.1/rA:38ClClFFFFFFO1O1O1O1NN2NNNC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;;;;;;s9s10;s11s12;;s13;s15s18;s16s18;;s1s19s21;s20s21;s13s14;;s14s17s25;s2s24;s25s27;s3s4s5s21;s6s7s8s25;s17;s13;s23;s28;s17;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17823.inp" -scrdir="/scratch/" chk=000183121.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 000183121 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 35 35 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 21 23 24 25 25 25 27 28 31 31 31 22 27 29 29 29 30 30 30 15 15 16 16 18 24 32 24 26 19 20 26 31 35 19 20 22 23 22 23 29 33 27 26 28 30 28 34 36 37 38 1.7016 1.7028 1.3399 1.3424 1.3423 1.3419 1.3467 1.3475 1.2138 1.2143 1.2155 1.229 1.3815 1.4309 1.0631 1.3507 1.3949 1.4868 1.4664 1.3657 1.479 1.0145 1.4368 1.441 1.3957 1.4078 1.4121 1.3886 1.4987 1.1061 1.4177 1.4404 1.3994 1.4882 1.3944 1.0982 1.1122 1.1008 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 24 24 9 9 10 11 11 12 26 26 31 13 13 19 15 15 18 16 16 18 22 22 23 1 1 19 20 20 21 13 13 14 26 26 28 14 14 17 2 2 24 25 25 27 3 3 3 4 4 5 6 6 6 7 7 8 17 17 17 36 36 37 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 24 32 32 26 10 19 19 12 20 20 31 35 35 19 20 20 18 22 22 18 23 23 23 29 29 19 21 21 21 33 33 14 27 27 28 30 30 17 25 25 24 28 28 27 34 34 4 5 21 5 21 21 7 8 25 8 25 25 36 37 38 37 38 38 128.1234 117.218 114.2743 119.1396 125.9522 116.5951 117.4179 123.8983 117.7109 118.3894 122.0582 121.6317 116.1541 124.9364 118.4755 116.5668 121.7456 117.6712 120.4696 123.4247 115.5061 121.0551 118.8272 118.501 122.6637 121.2032 117.1048 121.6576 120.9894 118.1086 120.9013 117.5171 119.5317 122.8177 118.3634 122.0588 119.577 115.7593 120.497 123.7353 121.2898 120.3429 118.3595 120.7947 120.8869 118.3184 104.1991 104.2519 115.9055 104.2366 113.4713 113.5365 103.2885 103.1878 116.2377 103.3823 114.6512 114.4451 111.0768 109.9317 111.1524 108.7545 106.977 108.8578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 24 24 32 32 18 18 32 32 26 26 24 24 9 9 10 10 11 11 12 12 31 31 35 35 26 26 26 35 35 35 13 13 20 20 13 13 19 19 15 15 18 18 16 16 18 18 23 23 29 29 22 22 29 29 22 22 22 23 23 23 13 13 14 14 28 28 30 30 26 26 30 30 26 26 26 28 28 28 2 2 24 24 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 18 18 18 18 24 24 24 24 24 24 26 26 19 19 19 19 20 20 20 20 26 26 26 26 31 31 31 31 31 31 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 29 29 29 29 29 29 27 27 27 27 26 26 26 26 28 28 28 28 30 30 30 30 30 30 28 28 28 28 19 20 19 20 14 27 14 27 13 27 17 25 18 22 18 22 18 23 18 23 14 25 14 25 36 37 38 36 37 38 15 22 15 22 16 23 16 23 1 21 1 21 21 33 21 33 1 19 1 19 20 33 20 33 3 4 5 3 4 5 2 28 2 28 14 17 14 17 27 34 27 34 6 7 8 6 7 8 25 34 25 34 26.8887 -154.8535 -160.6859 17.5719 24.7704 -159.3107 -147.8415 28.0774 176.8271 1.0527 179.0978 -1.9176 45.1604 -130.9806 -136.8597 46.9993 174.2535 -4.3916 -6.1502 175.2047 -2.5626 178.4895 -177.8463 3.2058 -63.3038 176.2801 55.6856 112.223 -8.193 -128.7876 9.7402 -174.2251 -168.5475 7.4871 -3.4743 175.0982 174.9289 -6.4986 -5.2152 172.5909 178.5922 -3.6017 -179.8222 0.4732 1.4979 -178.2068 176.2081 -1.6839 -2.7782 179.3298 2.7214 -177.5822 -178.3368 1.3596 -178.2789 -57.7358 61.0522 2.7759 123.3191 -117.8929 5.1407 -175.8682 -179.1665 -0.1755 1.9103 -179.1894 -178.4241 0.4762 -1.0283 178.8645 179.2975 -0.8096 178.7502 -60.7096 58.5221 -1.5881 118.9521 -121.8163 179.1797 -0.7158 0.1788 -179.7167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 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 38 38 38 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= 21736 NPrTT= 113245 LenC2= 16723 LenP2D= 51032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.93D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00243 0.00776 0.00906 0.01023 0.01146 0.01380 0.01427 0.01544 0.01554 0.01586 0.01631 0.01663 0.01769 0.01908 0.01968 0.01998 0.02025 0.02042 0.02077 0.02122 0.02128 0.02138 0.02270 0.02679 0.03886 0.07194 0.07438 0.08022 0.08580 0.09909 0.10270 0.10619 0.10815 0.11124 0.15796 0.15915 0.15980 0.15997 0.16001 0.16040 0.16078 0.19924 0.22025 0.23233 0.23583 0.23767 0.23937 0.24649 0.24873 0.24904 0.24940 0.24981 0.24987 0.24991 0.24998 0.25000 0.25015 0.25055 0.25156 0.25380 0.25624 0.26270 0.27262 0.27822 0.29588 0.31356 0.32298 0.32863 0.32985 0.33069 0.33203 0.33594 0.33905 0.34254 0.34744 0.35146 0.35592 0.35920 0.36217 0.38437 0.39515 0.40523 0.41248 0.42222 0.43512 0.44204 0.44940 0.45133 0.45473 0.46389 0.46783 0.47517 0.49236 0.50368 0.52082 0.53169 0.53768 0.54808 0.56645 0.56679 0.57247 0.72876 0.85447 0.93882 0.94658 0.98042 0.99148 RFO step: Lambda=-2.33402498D-07. 1 2 3 0.00211263 0.00000267 0.00000000 0.00000222 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.39838 3.42737 2.66978 2.67275 2.67482 2.65455 2.71271 2.70702 2.43563 2.42283 2.42993 2.47396 2.60539 2.66156 1.96817 2.55681 2.58762 2.81360 2.77926 2.58538 2.78034 1.92732 2.72693 2.72680 2.66520 2.65503 2.69257 2.64361 2.85389 2.06479 2.68189 2.73738 2.65783 2.81624 2.65046 2.06552 2.08303 2.08181 2.08784 2.24915 1.97413 2.04577 2.10013 2.17740 2.02936 2.07600 2.13860 2.07366 2.07084 2.15002 2.06643 2.06606 2.17435 2.09328 2.01532 2.07193 2.07320 2.12886 2.13417 2.02137 2.12741 2.07092 2.13932 2.07264 2.11029 2.06993 2.10142 2.11804 2.06094 2.10411 2.06496 2.08270 2.13233 2.07169 2.11762 2.09286 2.04753 2.09894 2.13642 2.11237 2.09907 2.07174 2.09140 2.09464 2.09714 1.85591 1.85313 1.94303 1.86155 1.96710 1.97488 1.85956 1.85710 1.97999 1.81353 1.97031 1.97074 1.93791 1.89182 1.93432 1.90737 1.89011 1.90194 0.53688 -2.62924 -2.79207 0.32500 0.35122 -2.87425 -2.59653 0.46119 3.06683 0.01164 -3.13517 -0.01911 0.79111 -2.20806 -2.38059 0.90343 2.92548 -0.19349 -0.22939 2.93482 0.04160 -3.07387 -3.05980 0.10791 -1.02187 -3.11714 1.07962 2.07954 -0.01573 -2.10216 0.20530 -3.08348 -2.91275 0.08165 -0.04385 3.07376 3.07538 -0.09020 -0.09982 2.98133 -3.09412 -0.01297 -3.13445 0.02151 0.02967 -3.09755 3.03038 -0.05216 -0.08427 3.11638 0.04407 -3.11225 -3.12342 0.00345 -3.09345 -1.00976 1.10428 0.07512 2.15880 -2.01034 0.08382 -3.05607 3.13816 -0.00172 0.01688 3.13160 -3.07604 0.03868 -0.00708 3.13683 3.08655 -0.05272 -3.03844 -0.92076 1.12999 0.15240 2.27009 -1.96235 -3.14018 -0.00091 -0.00028 3.13898 0.00001 0.00000 -0.00004 -0.00005 -0.00006 -0.00010 0.00004 -0.00003 0.00005 -0.00005 -0.00003 0.00019 0.00007 -0.00002 -0.00001 0.00006 0.00003 -0.00003 -0.00007 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00006 0.00000 -0.00001 -0.00002 0.00010 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00004 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-0.00024 0.00024 -0.00012 0.00029 0.00023 -0.00008 -0.00027 0.00016 -0.00012 0.00008 -0.00153 -0.00190 -0.00079 -0.00116 0.00176 0.00181 0.00102 0.00108 -0.00014 -0.00019 -0.00005 -0.00022 0.00026 0.00030 -0.00001 0.00003 0.00127 0.00102 0.00122 0.00097 0.00007 0.00024 0.00247 0.00264 -0.00397 -0.00425 -0.00414 -0.00637 -0.00665 -0.00655 -0.00029 -0.00032 0.00007 0.00004 0.00017 0.00044 -0.00016 0.00011 0.00031 -0.00026 0.00035 -0.00022 0.00017 -0.00001 -0.00008 -0.00027 -0.00031 0.00024 -0.00008 0.00046 -0.00009 0.00009 -0.00031 -0.00012 -0.00049 -0.00051 -0.00054 -0.00026 -0.00029 -0.00031 0.00041 0.00039 0.00046 0.00044 0.00037 0.00019 0.00124 0.00106 -0.00011 -0.00020 -0.00096 -0.00105 0.00216 0.00167 0.00210 0.00303 0.00255 0.00297 -0.00029 -0.00020 -0.00028 -0.00019 3.39838 3.42733 2.66965 2.67279 2.67472 2.65471 2.71296 2.70633 2.43567 2.42273 2.42991 2.47405 2.60526 2.66162 1.96825 2.55687 2.58763 2.81325 2.77902 2.58545 2.78036 1.92734 2.72705 2.72702 2.66527 2.65501 2.69256 2.64358 2.85402 2.06477 2.68184 2.73741 2.65782 2.81640 2.65052 2.06552 2.08308 2.08180 2.08775 2.24941 1.97387 2.04587 2.10013 2.17732 2.02937 2.07606 2.13857 2.07363 2.07090 2.14986 2.06640 2.06617 2.17442 2.09318 2.01534 2.07185 2.07336 2.12877 2.13433 2.02131 2.12732 2.07088 2.13936 2.07264 2.11034 2.06977 2.10151 2.11817 2.06086 2.10408 2.06492 2.08268 2.13239 2.07169 2.11773 2.09271 2.04748 2.09890 2.13651 2.11242 2.09912 2.07165 2.09147 2.09457 2.09715 1.85587 1.85316 1.94303 1.86149 1.96715 1.97491 1.85940 1.85712 1.97975 1.81377 1.97019 1.97103 1.93814 1.89174 1.93405 1.90753 1.88999 1.90202 0.53535 -2.63114 -2.79285 0.32384 0.35298 -2.87244 -2.59550 0.46226 3.06670 0.01145 -3.13523 -0.01934 0.79137 -2.20776 -2.38060 0.90346 2.92675 -0.19247 -0.22817 2.93579 0.04166 -3.07363 -3.05734 0.11056 -1.02584 -3.12139 1.07548 2.07317 -0.02238 -2.10870 0.20501 -3.08380 -2.91269 0.08170 -0.04367 3.07420 3.07521 -0.09009 -0.09952 2.98107 -3.09378 -0.01319 -3.13428 0.02150 0.02959 -3.09782 3.03007 -0.05192 -0.08435 3.11685 0.04398 -3.11215 -3.12373 0.00333 -3.09393 -1.01027 1.10375 0.07486 2.15852 -2.01065 0.08423 -3.05567 3.13862 -0.00128 0.01725 3.13179 -3.07480 0.03974 -0.00719 3.13663 3.08559 -0.05377 -3.03628 -0.91908 1.13209 0.15543 2.27263 -1.95938 -3.14048 -0.00112 -0.00056 3.13880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000028 0.007479 0.002113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.114299e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 21 23 24 25 25 25 27 28 31 31 31 22 27 29 29 29 30 30 30 15 15 16 16 18 24 32 24 26 19 20 26 31 35 19 20 22 23 22 23 29 33 27 26 28 30 28 34 36 37 38 1.7983 1.8137 1.4128 1.4144 1.4155 1.4047 1.4355 1.4325 1.2889 1.2821 1.2859 1.3092 1.3787 1.4084 1.0415 1.353 1.3693 1.4889 1.4707 1.3681 1.4713 1.0199 1.443 1.443 1.4104 1.405 1.4248 1.3989 1.5102 1.0926 1.4192 1.4486 1.4065 1.4903 1.4026 1.093 1.1023 1.1016 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 18 18 24 24 9 9 10 11 11 12 26 26 31 13 13 19 15 15 18 16 16 18 22 22 23 1 1 19 20 20 21 13 13 14 26 26 28 14 14 17 2 2 24 25 25 27 3 3 3 4 4 5 6 6 6 7 7 8 17 17 17 36 36 37 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 24 32 32 26 10 19 19 12 20 20 31 35 35 19 20 20 18 22 22 18 23 23 23 29 29 19 21 21 21 33 33 14 27 27 28 30 30 17 25 25 24 28 28 27 34 34 4 5 21 5 21 21 7 8 25 8 25 25 36 37 38 37 38 38 128.8667 113.1092 117.2138 120.3283 124.7556 116.2738 118.9459 122.5328 118.8121 118.6505 123.1873 118.3975 118.3765 124.581 119.9363 115.469 118.7129 118.7854 121.9745 122.2789 115.8161 121.8918 118.6552 122.5739 118.7534 120.911 118.5985 120.4023 121.3549 118.0833 120.5566 118.3137 119.3298 122.1737 118.699 121.3305 119.9118 117.3147 120.2604 122.408 121.03 120.2681 118.7019 119.8285 120.0142 120.1572 106.336 106.1767 111.3276 106.6589 112.7067 113.1525 106.545 106.404 113.4452 103.9076 112.8903 112.9151 111.034 108.3931 110.8283 109.2844 108.2953 108.9732 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 24 24 32 32 18 18 32 32 26 26 24 24 9 9 10 10 11 11 12 12 31 31 35 35 26 26 26 35 35 35 13 13 20 20 13 13 19 19 15 15 18 18 16 16 18 18 23 23 29 29 22 22 29 29 22 22 22 23 23 23 13 13 14 14 28 28 30 30 26 26 30 30 26 26 26 28 28 28 2 2 24 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 18 18 18 18 24 24 24 24 24 24 26 26 19 19 19 19 20 20 20 20 26 26 26 26 31 31 31 31 31 31 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 29 29 29 29 29 29 27 27 27 27 26 26 26 26 28 28 28 28 30 30 30 30 30 30 28 28 28 19 20 19 20 14 27 14 27 13 27 17 25 18 22 18 22 18 23 18 23 14 25 14 25 36 37 38 36 37 38 15 22 15 22 16 23 16 23 1 21 1 21 21 33 21 33 1 19 1 19 20 33 20 33 3 4 5 3 4 5 2 28 2 28 14 17 14 17 27 34 27 34 6 7 8 6 7 8 25 34 25 30.7609 -150.6443 -159.9736 18.6212 20.1233 -164.6825 -148.7701 26.4241 175.7166 0.6669 -179.6323 -1.0952 45.3272 -126.5122 -136.3979 51.7626 167.6177 -11.0861 -13.1434 168.1528 2.3834 -176.12 -175.3137 6.1829 -58.5489 -178.5987 61.8577 119.1487 -0.9012 -120.4448 11.7628 -176.6704 -166.8884 4.6784 -2.5124 176.1134 176.2062 -5.1681 -5.7194 170.8177 -177.2803 -0.7432 -179.5906 1.2327 1.7001 -177.4766 173.6278 -2.9883 -4.8282 178.5556 2.525 -178.3185 -178.959 0.1974 -177.2414 -57.855 63.2706 4.304 123.6904 -115.1839 4.8025 -175.0997 179.8035 -0.0986 0.9671 179.4276 -176.2444 2.2161 -0.4056 179.7273 176.8465 -3.0205 -174.0899 -52.7554 64.7439 8.7319 130.0664 -112.4342 -179.9192 -0.0524 -0.0163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487.0773191999999 AuxInfo=1/0/N:31,28,23,21,25,27,20,22,18,19,26,24,29,30,2,1,3,4,5,6,7,8,17,13,14,16,15,11,12,9,10/E:(17,18,19)(20,21,22)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.2,28.1,29.1,30.1,31.1/rA:38ClClFFFFFFO1O1O1O1NN2NNNC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;;;;;;s9s10;s11s12;;s13;s15s18;s16s18;;s1s19s21;s20s21;s13s14;;s14s17s25;s2s24;s25s27;s3s4s5s21;s6s7s8s25;s17;s13;s23;s28;s17;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.857079 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22398 0.97523 1.00820 1.10241 0.91815 1.80326 1.78841 1.79685 0.22608 0.22779 0.22719 0.94357 0.74942 0.85492 0.84510 0.60244 0.80104 0.74382 1.22403 0.97468 1.00904 1.09229 0.92354 1.80340 1.80081 1.78471 0.22659 0.22730 0.22811 0.93913 0.90078 0.70180 0.92635 0.90472 0.54540 1.13095 0.86127 1.02924 0.89278 1.26848 1.26376 1.41558 0.39294 0.38020 0.49222 1.13096 0.86127 1.02862 0.89849 1.42158 1.40626 1.11874 0.48991 0.48470 0.28522 1.13096 0.86127 1.02866 0.89870 1.33217 1.22850 1.38571 0.43503 0.35806 0.46683 1.13095 0.86127 1.02879 0.89363 1.21930 1.41566 1.31383 0.36247 0.49308 0.41330 1.13095 0.86128 1.02752 0.89881 1.41812 1.14695 1.38228 0.49427 0.30491 0.47491 1.13095 0.86128 1.02741 0.89857 1.37627 1.34867 1.22253 0.47168 0.44444 0.35951 1.13262 0.85887 0.98545 0.91365 1.08750 1.23204 1.02454 0.31217 0.37424 0.21864 1.13261 0.85887 0.98260 0.92256 1.16346 1.16688 1.01718 0.36374 0.33618 0.20659 1.13260 0.85891 0.98391 0.90731 1.07157 1.11570 1.16368 0.25582 0.29407 0.37028 1.13256 0.85898 0.97484 0.92115 0.98388 1.30878 1.07129 0.20701 0.42293 0.33470 1.15910 0.83109 0.81540 0.78626 0.93781 1.09148 1.08877 0.10093 0.34928 0.31467 1.15963 0.83039 0.87193 0.76453 1.05515 0.92196 0.98385 0.17189 0.26995 0.06128 1.15947 0.83056 0.89553 0.57318 1.00611 1.01042 0.97043 0.26423 0.22752 0.04912 1.15947 0.83055 0.89779 0.55861 0.97317 1.01641 1.00157 0.07860 0.18979 0.24731 1.15907 0.83123 0.81700 0.72745 0.99305 1.15585 0.97818 0.15503 0.40938 0.14201 1.17435 0.81394 0.76571 0.32006 0.86005 0.90252 0.81404 -0.05188 -0.03461 0.12269 1.17422 0.81385 0.75578 0.29646 0.86953 0.82883 0.91362 -0.12427 -0.13648 0.08092 1.17422 0.81388 0.75086 0.40701 0.93627 0.80758 0.87326 -0.12033 0.00887 0.16720 1.17416 0.81396 0.74681 0.36941 0.87250 0.91582 0.88188 -0.09043 -0.23872 0.09544 1.17431 0.81371 0.74116 0.77684 0.94027 0.84948 0.82346 0.22651 0.08128 0.18797 1.17435 0.81390 0.75130 0.64792 0.92424 0.91721 0.78050 0.22112 0.21586 0.21024 1.17436 0.81403 0.77297 0.23595 0.85177 0.81971 0.88679 0.01615 0.15547 -0.00601 1.17412 0.81409 0.74225 0.39581 0.86160 0.89910 0.91832 -0.05915 0.20102 -0.09876 1.17439 0.81396 0.77302 0.29037 0.88883 0.80166 0.85990 0.11911 0.15937 -0.00743 1.17418 0.81400 0.73300 0.67952 0.94756 0.89777 0.80867 0.11714 0.24314 -0.03656 1.17437 0.81396 0.75330 0.54936 0.93814 0.76287 0.91890 0.06621 0.16573 0.04538 1.17459 0.81379 0.81919 0.23554 0.88995 0.73418 0.77004 0.10926 0.10790 0.09579 1.17461 0.81376 0.82125 0.26585 0.89839 0.74386 0.74672 0.11310 0.08681 0.10863 1.17424 0.81437 0.73223 0.72017 0.82045 0.97135 0.89285 0.11449 0.22707 0.16905 0.44896 0.17204 0.49437 0.18672 0.50500 0.21005 0.49344 0.16702 0.50299 0.20295 0.51215 0.27140 0.50748 0.24508 1.0382 0.1334 -1.4828 1.8151 -210.6288 -203.0963 -182.7140 4.5546 -4.7918 -1.5449 -11.8157 -4.2833 16.0990 4.5546 -4.7918 -1.5449 -20.6172 -57.1359 -53.4257 2.8781 4.6185 41.9872 31.3524 -32.4202 -41.3301 20.6268 -14437.5796 -2866.6371 -2707.4467 613.7577 -245.5448 667.2206 -903.8040 -361.1515 -726.3052 -2700.1116 -2616.7937 -972.1460 -238.1733 -25.8696 150.1685 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 0 487.0773191999999 AuxInfo=1/0/N:31,28,23,21,25,27,20,22,18,19,26,24,29,30,2,1,3,4,5,6,7,8,17,13,14,16,15,11,12,9,10/E:(17,18,19)(20,21,22)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.2,28.1,29.1,30.1,31.1/rA:38ClClFFFFFFO1O1O1O1NN2NNNC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;;;;;;s9s10;s11s12;;s13;s15s18;s16s18;;s1s19s21;s20s21;s13s14;;s14s17s25;s2s24;s25s27;s3s4s5s21;s6s7s8s25;s17;s13;s23;s28;s17;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.036078 0.000000 4.524142 9.239247 0.000000 3.114317 9.488906 2.262840 0.000000 3.119782 9.311961 2.261355 2.269743 0.000000 9.770897 5.294504 12.337601 11.658478 12.180199 0.000000 8.537338 6.329081 11.637733 10.582038 11.264996 2.276485 0.000000 9.267027 6.147826 11.603916 10.748343 11.671082 2.271970 2.258588 0.000000 4.075454 4.493496 7.029526 6.519940 6.175870 6.588139 5.987258 6.889141 0.000000 2.909281 6.198146 6.685161 5.483085 5.771762 6.959901 5.678655 6.630310 2.277957 0.000000 6.728632 6.133672 4.552671 5.951789 5.929030 10.202404 10.349462 9.763965 6.455834 7.143230 0.000000 6.854574 3.881862 6.148312 7.060663 6.934732 8.301533 8.739177 8.211471 5.208605 6.381520 2.275514 0.000000 5.295202 3.063649 6.383170 6.452057 6.519631 6.384828 6.416058 6.309812 2.923829 4.003734 4.182072 2.608159 0.000000 5.315365 4.091419 7.493307 6.847120 7.433131 4.863352 4.338937 4.363645 3.102486 3.067836 6.109397 4.787465 2.371073 0.000000 3.063673 5.224716 6.212148 5.439868 5.422563 6.932886 6.049278 6.811022 1.288881 1.282104 6.158291 5.265845 2.956340 2.762206 0.000000 6.073761 4.971527 4.866232 5.889908 5.824810 9.040749 9.186917 8.726185 5.261061 6.103133 1.285863 1.309163 2.917309 4.966343 5.055533 0.000000 6.235084 5.979940 8.986520 7.844216 8.814497 4.343764 2.934476 3.157700 4.705153 3.727074 8.179264 7.034707 4.706241 2.337964 4.196458 7.137665 0.000000 4.153528 4.373754 5.063532 5.116750 5.158653 7.498033 7.202990 7.218397 2.908272 3.573780 3.691648 2.882666 1.378711 2.944326 2.522603 2.551829 5.103208 0.000000 2.798039 5.345873 4.868678 4.389940 4.443126 7.757739 7.055160 7.419401 2.361557 2.389216 4.811475 4.303563 2.498315 3.081612 1.488892 3.820019 4.838035 1.443032 0.000000 4.609026 5.172297 4.101131 4.718633 4.690894 8.738429 8.544617 8.355066 4.214563 4.790425 2.374721 2.392336 2.443065 4.224015 3.799699 1.470722 6.319053 1.442959 2.440346 0.000000 2.778000 7.221841 2.414270 2.435198 2.442374 10.071102 9.347648 9.491891 4.651708 4.374916 4.111378 4.822339 4.272429 5.245157 3.806895 3.746301 6.833868 2.895625 2.460335 2.444674 0.000000 1.798347 6.688850 3.757784 3.073752 3.124185 9.066968 8.188860 8.575144 3.473228 2.974216 4.982313 5.087210 3.777102 4.324500 2.495643 4.281612 5.784712 2.495377 1.410362 2.814240 1.424845 0.000000 4.073524 6.547343 2.700163 3.525601 3.473073 9.907910 9.489275 9.383695 4.917231 5.096191 2.715612 3.620672 3.734971 5.189116 4.285949 2.436538 7.056299 2.489629 2.810173 1.404982 1.398937 2.428765 0.000000 5.764060 2.820865 7.502479 7.241852 7.508905 5.012598 5.031233 4.971991 2.902477 3.766962 5.466145 3.789468 1.408436 1.353007 3.007923 4.234309 3.586743 2.514273 3.141794 3.748665 5.281433 4.519295 4.951675 0.000000 7.495029 4.106486 9.928076 9.253253 9.812188 2.420759 2.438421 2.436282 4.577512 4.812133 8.071563 6.355060 4.189669 2.443856 4.709717 6.902089 2.468676 5.177758 5.401684 6.442192 7.670311 6.692787 7.546193 2.783829 0.000000 6.249477 4.613536 8.748356 7.915940 8.625372 3.770626 3.024848 3.118637 3.949606 3.669204 7.391058 5.981092 3.635192 1.369307 3.717331 6.263814 1.368126 4.311558 4.327739 5.585327 6.510342 5.507434 6.529591 2.361497 1.448557 0.000000 7.058074 1.813688 8.793525 8.641147 8.791920 4.160185 4.761996 4.638738 3.668300 4.868850 6.289248 4.281745 2.440495 2.426867 4.135904 5.061226 4.167362 3.749502 4.457708 4.868711 6.604311 5.858282 6.169222 1.419195 2.430586 2.800249 0.000000 7.826017 2.796615 9.924546 9.550933 9.862217 2.758040 3.587925 3.466145 4.441402 5.303436 7.569037 5.607667 3.711424 2.814523 4.863214 6.368353 3.724169 4.932514 5.433427 6.122136 7.687650 6.818675 7.369953 2.427591 1.406463 2.456248 1.402565 0.000000 3.116125 8.720482 1.412788 1.414359 1.415451 11.480116 10.620666 10.794171 5.960458 5.427002 4.986573 6.118676 5.780236 6.635309 5.066637 4.933393 8.013030 4.404827 3.860940 3.811626 1.510212 2.574480 2.504066 6.768908 9.070344 7.843141 8.106873 9.162625 0.000000 8.662591 5.299204 11.285319 10.469200 11.140245 1.404725 1.435503 1.432493 5.862962 5.878848 9.488643 7.776697 5.676965 3.809537 5.984072 8.346681 2.959433 6.642071 6.779511 7.901118 9.039449 8.017092 8.973393 4.272953 1.490292 2.562089 3.794057 2.507899 10.396028 0.000000 5.342164 6.848623 8.066907 6.703791 7.906767 5.814351 4.292089 4.473546 4.874388 3.315728 7.911794 7.160407 4.936634 2.802320 4.008298 6.992242 1.471291 4.937606 4.429208 6.006111 6.063898 5.063767 6.473833 4.153562 3.836392 2.498020 5.091422 4.952577 7.066781 4.426643 0.000000 6.131783 2.658718 6.647880 7.033773 6.983504 6.747864 7.084805 6.792124 3.738565 5.026286 3.719006 1.760425 1.041512 3.247535 3.927206 2.467140 5.557140 2.027995 3.355843 2.549299 4.761209 4.513237 3.947954 2.100024 4.738763 4.408387 2.644259 4.009766 6.237069 6.197777 5.864431 0.000000 4.943359 7.235635 2.305631 3.775140 3.679434 10.811674 10.478632 10.242999 5.967916 6.177706 2.315603 3.878444 4.588426 6.152620 5.376781 2.585122 8.015543 3.461430 3.902486 2.147835 2.169119 3.428982 1.092642 5.857043 8.473235 7.487733 7.010077 8.243130 2.708134 9.899187 7.406595 4.617637 0.000000 8.850647 2.932441 10.916302 10.615514 10.854557 2.381530 3.856755 3.685301 5.284021 6.299378 8.321357 6.242625 4.602846 3.907536 5.843509 7.137298 4.629080 5.886950 6.446523 7.023976 8.695348 7.845057 8.317501 3.424857 2.170438 3.454211 2.168458 1.093025 10.183265 2.719015 5.941271 4.739244 9.157093 0.000000 7.080550 6.562479 9.977602 8.760491 9.759115 3.965797 2.252168 2.653180 5.473635 4.498337 9.158176 7.944236 5.622191 3.258647 5.061808 8.111049 1.019895 6.094863 5.814857 7.326887 7.831517 6.750991 8.075853 4.410949 2.652032 2.058924 4.762471 4.041592 8.983990 2.585447 2.152024 6.434893 9.034454 4.781173 0.000000 4.321655 6.799630 7.432336 5.996835 7.036928 6.315337 4.762900 5.287216 4.128552 2.299117 7.655679 6.973275 4.658375 2.773977 3.150425 6.711991 2.131650 4.455026 3.679774 5.565631 5.347848 4.219570 5.922321 4.047709 4.215380 2.825354 5.122927 5.179065 6.322041 4.985972 1.102290 5.661017 6.910769 6.208501 2.879819 0.000000 5.918237 7.874769 8.771621 7.217537 8.562199 6.252030 4.482148 4.738919 5.801306 4.044257 8.906365 8.239677 6.037914 3.875861 4.919647 8.034640 2.097898 5.998682 5.396511 7.027207 6.882873 5.885817 7.394847 5.228695 4.565053 3.374954 6.091292 5.804363 7.748600 4.855296 1.101644 6.964391 8.303122 6.726556 2.308417 1.797428 0.000000 5.426219 6.826943 7.519211 6.283318 7.656059 6.269180 5.035057 4.758590 5.229988 3.814600 7.221305 6.653221 4.710623 2.846997 4.286350 6.408914 2.131040 4.643146 4.333908 5.518427 5.677375 4.895817 5.955669 4.109845 4.191749 2.844258 5.147530 5.169149 6.660811 4.902121 1.104835 5.557201 6.799056 6.183290 2.885784 1.788939 1.796030 0.000000 0.2106287 0.0732313 0.0610190 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= 312 312 313 313 313 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 21736 NPrTT= 113245 LenC2= 16649 LenP2D= 50695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.11D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 313 313 314 314 314 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2628.58467668392 -2628.77504049788 -0.190363813962 -2628.85947189579 -0.084431397913 -2626.98588190200 1.873589993799 -2628.98731934785 -2.001437445858 -2628.79541528158 0.191904066271 -2629.22036586922 -0.424950587639 -2629.21950264606 0.000863223162 -2629.16564710245 0.053855543609 -2629.24684776993 -0.081200667480 -2629.25146012143 -0.004612351500 -2629.25152757451 -0.000067453076 -2629.25155039649 -0.000022821987 -2629.25178038053 -0.000229984042 -2629.25178269398 -0.000002313446 -2629.25177859623 0.000004097746 -2629.25178552241 -0.000006926170 -2629.25178793898 -0.000002416575 -2629.25178804139 -0.000000102413 -2629.25178804295 -0.000000001560 -2629.25178804380 -0.000000000847 -2629.25178804387 -0.000000000069 -2629.25178804386 0.000000000007 -2629.25178804 23 2.622144163648e+03 -1.362591341524e+04 4.664700859691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369506 IEndB= 369506 NGot= 939524096 MDV= 939287171 LenX= 939287171 LenY= 939171130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.08453902e-01 5.25030416e-02 -5.83396213e-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 17 17 9 9 9 9 9 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.010237906 -0.047762126 -0.023443752 -0.005003528 0.017298102 0.051943950 -0.029400556 0.061317758 0.017450994 0.016881286 -0.005721483 -0.071074474 -0.027587297 -0.057578967 0.036967398 0.037573956 0.013220299 0.059126343 -0.014246344 -0.073368421 -0.020569249 0.008000554 0.045596032 -0.061777866 0.044726958 -0.023475441 0.088756339 0.011997951 -0.046999937 -0.082554328 -0.073523811 0.065462131 0.000908172 0.084079953 0.014404496 0.048565918 0.022097973 0.000569775 0.008801836 0.015962786 -0.006940395 -0.004661891 -0.042774132 0.062611691 -0.001647697 -0.007886362 -0.062690118 -0.038705238 -0.009809326 -0.001067593 -0.008636110 0.008017517 0.007628880 0.009592907 -0.000031519 0.016086598 0.000490711 -0.009030128 -0.015223953 -0.011495657 0.002937321 0.005342910 0.002533162 0.006057483 0.022572981 0.012809106 -0.007455551 0.010278187 0.004498265 -0.011625175 0.001118521 -0.002317656 -0.004023589 0.001417657 0.002533651 -0.013679916 0.005163164 0.004509109 -0.003401795 -0.011155652 -0.039853585 0.008066323 -0.000028436 0.002180385 0.024896110 0.008544566 0.014505404 -0.027539520 0.011318942 0.016268447 -0.006039817 -0.001213962 0.003580828 -0.009762309 -0.012499571 -0.014978630 0.005473476 -0.005800513 -0.001687676 -0.000551725 -0.000960030 -0.003651284 0.006544167 -0.000215337 0.002770181 0.004686238 0.003461079 -0.002142503 0.003218539 0.000004695 0.000058102 0.002391715 -0.000716530 0.000346386 0.088756339 0.029139358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2629.32810923527 -2629.32817931651 -0.000070081236 -2629.32817298061 0.000006335900 -2629.32817972460 -0.000006743995 -2629.32818018412 -0.000000459519 -2629.32818022049 -0.000000036368 -2629.32818029836 -0.000000077875 -2629.32818030674 -0.000000008380 -2629.32818030707 -0.000000000332 -2629.32818030714 -0.000000000071 -2629.32818030715 -0.000000000007 -2629.32818031 11 2.619624501077e+03 -1.350674243728e+04 4.606835478314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369506 IEndB= 369506 NGot= 939524096 MDV= 939287171 LenX= 939287171 LenY= 939171130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.533761 22.540012 22.557585 22.609754 22.625122 22.646498 22.711539 22.720669 31.294599 31.315854 31.465725 31.499014 31.548519 41.418651 41.448197 41.505759 41.521854 52.878429 52.880437 52.912457 52.928320 53.040682 53.047160 217.739155 217.753456 137.016713 137.016843 37.166465 37.166340 37.166688 37.166746 37.166975 37.167002 29.116090 29.116564 29.116447 29.116225 22.047136 22.046960 22.043054 22.045566 22.044476 15.965187 15.964804 15.955825 15.955092 15.955829 15.955925 15.953556 15.952839 15.952382 15.954588 15.952191 15.952274 15.953830 15.957621 21.398398 21.398551 20.478244 20.497762 20.498989 20.479229 20.497707 20.498467 3.288409 3.301680 2.499753 2.480907 3.867345 3.857219 3.872622 3.890570 2.787854 2.764039 1.923968 1.881696 1.834467 1.994524 2.187872 2.369147 1.955008 2.151415 2.198346 2.217921 2.072435 2.182695 2.165558 1.995471 1.963843 1.954943 2.443475 1.940464 2.028499 1.794357 2.006333 2.318262 2.708311 2.246481 2.109660 2.672630 2.449627 1.819248 2.158704 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22395 0.97556 1.00865 1.10530 0.91862 1.80262 1.78603 1.79800 0.22646 0.22841 0.22745 0.93133 0.71314 0.86504 0.86894 0.61307 0.84927 0.74385 1.22399 0.97510 1.00935 1.09443 0.92837 1.80318 1.80041 1.78352 0.22695 0.22768 0.22880 0.93201 0.89142 0.67877 0.94584 0.91847 0.59411 1.13103 0.86123 1.03183 0.90961 1.32215 1.18235 1.40592 0.44212 0.37065 0.49733 1.13104 0.86122 1.03244 0.91370 1.41857 1.39867 1.08801 0.49665 0.49117 0.31492 1.13105 0.86122 1.03258 0.91368 1.30918 1.23572 1.35968 0.43575 0.39877 0.46885 1.13102 0.86122 1.03182 0.91012 1.23761 1.40753 1.26630 0.39153 0.49799 0.41360 1.13104 0.86124 1.02976 0.91805 1.41430 1.14771 1.34257 0.50362 0.36020 0.46673 1.13105 0.86123 1.03126 0.91449 1.38396 1.28470 1.23437 0.48644 0.43379 0.40373 1.13279 0.85875 0.99535 0.93750 1.09179 1.23277 0.95150 0.34553 0.39911 0.21759 1.13278 0.85877 0.99330 0.94132 1.13455 1.13390 1.01227 0.37037 0.34116 0.24310 1.13277 0.85879 0.99437 0.93175 1.05424 1.05568 1.17317 0.29208 0.28877 0.38981 1.13274 0.85886 0.98559 0.94489 0.95166 1.32048 1.02157 0.24037 0.44422 0.33038 1.15908 0.83107 0.81906 0.77010 0.94413 1.09950 1.09090 0.08496 0.34519 0.29102 1.15957 0.83045 0.87036 0.74603 1.07048 0.92917 0.97987 0.16533 0.26991 0.04479 1.15965 0.83051 0.88972 0.66153 0.98206 0.98337 0.94454 0.27135 0.22316 0.05222 1.15964 0.83050 0.89034 0.65203 0.95247 0.98720 0.97360 0.12230 0.16913 0.24110 1.15907 0.83122 0.81710 0.73027 0.99993 1.15382 0.97173 0.16241 0.40951 0.13761 1.17434 0.81395 0.76540 0.32149 0.86145 0.90162 0.81334 -0.04868 -0.00824 0.12500 1.17427 0.81388 0.75657 0.32538 0.86421 0.82061 0.90867 -0.14430 -0.15654 0.08667 1.17425 0.81388 0.75240 0.40472 0.93734 0.79984 0.86880 -0.12635 -0.02267 0.15460 1.17420 0.81401 0.74788 0.39572 0.86659 0.90981 0.87358 -0.11023 -0.23622 0.11008 1.17444 0.81376 0.73444 0.82916 0.91810 0.81779 0.80609 0.21259 0.06827 0.19241 1.17435 0.81389 0.75433 0.63920 0.92332 0.92463 0.77420 0.19103 0.20664 0.19266 1.17434 0.81407 0.77380 0.23560 0.85957 0.82203 0.88542 0.00543 0.16343 -0.02420 1.17415 0.81409 0.74419 0.39871 0.85557 0.89719 0.91380 -0.09853 0.21164 -0.08610 1.17438 0.81397 0.77492 0.27636 0.89346 0.80096 0.86316 0.13286 0.15450 -0.01613 1.17433 0.81399 0.72712 0.74523 0.93671 0.87853 0.76773 0.08859 0.23222 -0.02478 1.17438 0.81397 0.75568 0.54950 0.94616 0.75564 0.91125 0.06580 0.16648 0.04708 1.17485 0.81375 0.80953 0.35146 0.86469 0.69319 0.73273 0.10118 0.10233 0.08712 1.17487 0.81368 0.80932 0.39385 0.86486 0.70319 0.71745 0.10778 0.08401 0.09773 1.17424 0.81437 0.73390 0.71336 0.83757 0.96948 0.88318 0.12276 0.21750 0.16138 0.45776 0.17036 0.49814 0.17198 0.50551 0.20107 0.48988 0.16471 0.50648 0.20551 0.51163 0.26945 0.50907 0.24783 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 Cl Cl F F F F F F O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H 0.114309 -0.006241 -0.154221 -0.146384 -0.146479 -0.148740 -0.175228 -0.165008 -0.162688 -0.161526 -0.171426 -0.230764 -0.435007 -0.065960 0.001903 0.021700 -0.372658 0.280324 0.550595 0.243196 0.454570 -0.567048 -0.594255 0.290505 0.175277 0.131560 -0.339660 -0.185949 0.269174 0.233243 -0.627742 0.371879 0.329881 0.293417 0.345410 0.288013 0.218926 0.243103 0.00000 4.06305305e-01 -3.72412667e-02 -7.47490080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0327 -0.0947 -1.8999 2.1645 -210.2402 -205.8433 -185.1480 4.6295 -4.4369 -1.7155 -9.8297 -5.4328 15.2625 4.6295 -4.4369 -1.7155 -6.9696 -59.6982 -65.7942 6.1412 -0.4685 45.4973 29.6156 -31.5165 -45.1902 17.4912 -14567.8988 -2999.1316 -2817.1210 552.5600 -207.5463 632.1197 -883.6914 -359.5373 -715.3137 -2738.1588 -2674.6215 -1006.5674 -220.4340 -26.4185 133.0489 0 -2629.3281803 4.046E-9 5.009E-5 -7.3081279,-4.0391644,11.3472923,3.4419548,-3.2986975,-1.2754569 C01 [X(C14H7Cl2F6N5O4)] 0.4063053 -0.0372413 -0.7474901 @ -0.000027209 -0.000002461 0.000006928 0.000000956 -0.000007831 -0.000000340 0.000022895 -0.000028383 -0.000007049 -0.000008023 0.000021990 0.000050722 0.000039556 0.000051655 -0.000022075 -0.000085591 -0.000011382 -0.000059465 -0.000019571 -0.000037208 -0.000023445 -0.000020930 -0.000011755 0.000019490 0.000015796 -0.000029740 0.000041362 -0.000008197 0.000007932 0.000052027 0.000004228 -0.000038762 0.000015049 0.000149911 -0.000005026 0.000133468 0.000100364 -0.000025697 0.000016399 -0.000004673 -0.000034037 -0.000019807 -0.000022707 0.000058630 -0.000077591 -0.000165486 -0.000014003 -0.000180280 0.000035908 0.000028075 -0.000049651 -0.000085865 -0.000009992 -0.000064151 0.000077921 -0.000039886 0.000032153 0.000024223 0.000095278 0.000073239 0.000105058 0.000015527 0.000051200 -0.000040573 0.000022490 -0.000037092 -0.000000902 -0.000022789 -0.000004411 -0.000035413 0.000014931 0.000040588 -0.000049683 -0.000015405 0.000032556 0.000007418 0.000050503 0.000000327 -0.000003452 0.000015376 0.000039096 0.000000054 0.000000846 -0.000049198 -0.000148390 -0.000021266 -0.000055344 0.000158967 0.000037291 0.000028561 -0.000017219 -0.000009931 -0.000022228 -0.000006814 -0.000008391 -0.000004281 0.000004393 0.000004097 0.000003912 0.000002014 -0.000011004 0.000001697 -0.000005334 -0.000054030 0.000021689 -0.000004463 0.000002316 -0.000012301 0.000015985 0.000022388 -0.000003928 -0.000005153 -0.000010345 0.000032175 487.0773191999999 AuxInfo=1/0/N:31,28,23,21,25,27,20,22,18,19,26,24,29,30,2,1,3,4,5,6,7,8,17,13,14,16,15,11,12,9,10/E:(17,18,19)(20,21,22)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.2,28.1,29.1,30.1,31.1/rA:38ClClFFFFFFO1O1O1O1NN2NNNC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;;;;;;s9s10;s11s12;;s13;s15s18;s16s18;;s1s19s21;s20s21;s13s14;;s14s17s25;s2s24;s25s27;s3s4s5s21;s6s7s8s25;s17;s13;s23;s28;s17;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000183121 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H7Cl2F6N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 487.0773191999999 0 1 AuxInfo=1/0/N:31,28,23,21,25,27,20,22,18,19,26,24,29,30,2,1,3,4,5,6,7,8,17,13,14,16,15,11,12,9,10/E:(17,18,19)(20,21,22)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.2,28.1,29.1,30.1,31.1/rA:38ClClFFFFFFO1O1O1O1NN2NNNC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;;;;;;s9s10;s11s12;;s13;s15s18;s16s18;;s1s19s21;s20s21;s13s14;;s14s17s25;s2s24;s25s27;s3s4s5s21;s6s7s8s25;s17;s13;s23;s28;s17;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18988.inp" -scrdir="/scratch/" chk=000183121-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 000183121 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 35 35 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000070 0.132421 0.027944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.056652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3650.9542023222 340 796 340 123 123 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 38 38 38 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 0 487.0773191999999 AuxInfo=1/0/N:31,28,23,21,25,27,20,22,18,19,26,24,29,30,2,1,3,4,5,6,7,8,17,13,14,16,15,11,12,9,10/E:(17,18,19)(20,21,22)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.2,28.1,29.1,30.1,31.1/rA:38ClClFFFFFFO1O1O1O1NN2NNNC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;;;;;;s9s10;s11s12;;s13;s15s18;s16s18;;s1s19s21;s20s21;s13s14;;s14s17s25;s2s24;s25s27;s3s4s5s21;s6s7s8s25;s17;s13;s23;s28;s17;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.036078 0.000000 4.524143 9.239247 0.000000 3.114317 9.488906 2.262840 0.000000 3.119782 9.311962 2.261356 2.269743 0.000000 9.770897 5.294504 12.337601 11.658478 12.180200 0.000000 8.537338 6.329082 11.637733 10.582038 11.264997 2.276486 0.000000 9.267026 6.147826 11.603916 10.748342 11.671082 2.271970 2.258588 0.000000 4.075453 4.493497 7.029526 6.519939 6.175870 6.588140 5.987259 6.889141 0.000000 2.909280 6.198147 6.685161 5.483085 5.771762 6.959902 5.678656 6.630311 2.277957 0.000000 6.728632 6.133672 4.552671 5.951789 5.929030 10.202404 10.349462 9.763964 6.455833 7.143230 0.000000 6.854574 3.881863 6.148312 7.060663 6.934733 8.301534 8.739177 8.211471 5.208605 6.381521 2.275514 0.000000 5.295201 3.063650 6.383170 6.452057 6.519631 6.384828 6.416058 6.309812 2.923829 4.003734 4.182072 2.608160 0.000000 5.315364 4.091420 7.493307 6.847119 7.433131 4.863353 4.338937 4.363645 3.102486 3.067837 6.109397 4.787466 2.371073 0.000000 3.063673 5.224716 6.212148 5.439868 5.422563 6.932886 6.049279 6.811022 1.288881 1.282105 6.158290 5.265845 2.956339 2.762206 0.000000 6.073760 4.971528 4.866232 5.889907 5.824810 9.040750 9.186917 8.726185 5.261061 6.103133 1.285863 1.309164 2.917309 4.966344 5.055533 0.000000 6.235084 5.979940 8.986519 7.844215 8.814497 4.343765 2.934476 3.157700 4.705152 3.727074 8.179263 7.034707 4.706241 2.337963 4.196458 7.137665 0.000000 4.153527 4.373754 5.063531 5.116750 5.158653 7.498033 7.202990 7.218397 2.908272 3.573780 3.691648 2.882667 1.378711 2.944326 2.522602 2.551829 5.103208 0.000000 2.798039 5.345873 4.868678 4.389940 4.443126 7.757739 7.055160 7.419401 2.361556 2.389217 4.811475 4.303563 2.498314 3.081611 1.488892 3.820018 4.838034 1.443031 0.000000 4.609026 5.172298 4.101131 4.718633 4.690893 8.738429 8.544617 8.355066 4.214563 4.790426 2.374721 2.392337 2.443065 4.224015 3.799699 1.470722 6.319053 1.442959 2.440346 0.000000 2.778000 7.221841 2.414270 2.435198 2.442374 10.071102 9.347649 9.491891 4.651707 4.374916 4.111378 4.822339 4.272429 5.245157 3.806895 3.746301 6.833868 2.895625 2.460335 2.444673 0.000000 1.798347 6.688851 3.757785 3.073752 3.124185 9.066968 8.188860 8.575143 3.473227 2.974216 4.982313 5.087211 3.777102 4.324499 2.495642 4.281612 5.784712 2.495376 1.410363 2.814240 1.424845 0.000000 4.073524 6.547344 2.700163 3.525601 3.473073 9.907910 9.489276 9.383696 4.917231 5.096191 2.715612 3.620672 3.734972 5.189117 4.285949 2.436538 7.056299 2.489630 2.810174 1.404983 1.398937 2.428766 0.000000 5.764059 2.820865 7.502478 7.241852 7.508904 5.012599 5.031234 4.971992 2.902476 3.766962 5.466144 3.789468 1.408435 1.353007 3.007922 4.234309 3.586743 2.514273 3.141793 3.748665 5.281433 4.519295 4.951675 0.000000 7.495028 4.106487 9.928076 9.253253 9.812188 2.420760 2.438421 2.436282 4.577512 4.812133 8.071564 6.355061 4.189669 2.443856 4.709718 6.902090 2.468676 5.177759 5.401683 6.442192 7.670311 6.692787 7.546193 2.783830 0.000000 6.249476 4.613536 8.748356 7.915939 8.625372 3.770627 3.024848 3.118637 3.949605 3.669204 7.391058 5.981092 3.635192 1.369307 3.717331 6.263815 1.368125 4.311558 4.327738 5.585328 6.510342 5.507434 6.529591 2.361497 1.448557 0.000000 7.058073 1.813688 8.793525 8.641147 8.791919 4.160186 4.761996 4.638739 3.668300 4.868851 6.289247 4.281745 2.440494 2.426868 4.135903 5.061226 4.167361 3.749502 4.457707 4.868711 6.604311 5.858282 6.169222 1.419195 2.430587 2.800249 0.000000 7.826017 2.796614 9.924546 9.550933 9.862217 2.758041 3.587926 3.466145 4.441402 5.303437 7.569037 5.607667 3.711423 2.814524 4.863215 6.368353 3.724169 4.932514 5.433426 6.122136 7.687649 6.818675 7.369953 2.427591 1.406464 2.456248 1.402565 0.000000 3.116126 8.720483 1.412788 1.414359 1.415451 11.480117 10.620667 10.794171 5.960458 5.427002 4.986573 6.118677 5.780237 6.635309 5.066637 4.933393 8.013030 4.404827 3.860941 3.811626 1.510212 2.574480 2.504065 6.768908 9.070345 7.843141 8.106873 9.162625 0.000000 8.662591 5.299204 11.285319 10.469200 11.140246 1.404726 1.435503 1.432492 5.862962 5.878849 9.488643 7.776698 5.676965 3.809537 5.984073 8.346681 2.959433 6.642072 6.779511 7.901119 9.039449 8.017092 8.973393 4.272953 1.490292 2.562090 3.794058 2.507900 10.396028 0.000000 5.342164 6.848623 8.066907 6.703791 7.906767 5.814351 4.292088 4.473546 4.874387 3.315728 7.911794 7.160407 4.936633 2.802320 4.008298 6.992242 1.471290 4.937606 4.429208 6.006111 6.063898 5.063767 6.473833 4.153562 3.836391 2.498020 5.091421 4.952577 7.066781 4.426643 0.000000 6.131783 2.658718 6.647880 7.033774 6.983504 6.747864 7.084805 6.792124 3.738566 5.026287 3.719006 1.760426 1.041513 3.247536 3.927206 2.467141 5.557140 2.027996 3.355843 2.549300 4.761209 4.513237 3.947955 2.100024 4.738763 4.408387 2.644259 4.009766 6.237070 6.197777 5.864431 0.000000 4.943359 7.235635 2.305631 3.775140 3.679434 10.811674 10.478632 10.242999 5.967916 6.177706 2.315603 3.878444 4.588426 6.152620 5.376781 2.585121 8.015543 3.461429 3.902486 2.147835 2.169119 3.428982 1.092642 5.857043 8.473235 7.487733 7.010077 8.243130 2.708134 9.899187 7.406595 4.617637 0.000000 8.850647 2.932441 10.916303 10.615514 10.854557 2.381530 3.856755 3.685301 5.284021 6.299379 8.321357 6.242625 4.602846 3.907536 5.843509 7.137298 4.629079 5.886951 6.446523 7.023977 8.695348 7.845057 8.317502 3.424857 2.170438 3.454211 2.168459 1.093025 10.183266 2.719015 5.941270 4.739244 9.157093 0.000000 7.080549 6.562479 9.977602 8.760491 9.759115 3.965797 2.252168 2.653180 5.473634 4.498337 9.158175 7.944236 5.622190 3.258646 5.061808 8.111048 1.019895 6.094863 5.814856 7.326887 7.831517 6.750990 8.075853 4.410949 2.652031 2.058924 4.762471 4.041592 8.983990 2.585446 2.152024 6.434893 9.034454 4.781173 0.000000 4.321654 6.799630 7.432335 5.996835 7.036928 6.315338 4.762900 5.287216 4.128552 2.299117 7.655678 6.973275 4.658374 2.773976 3.150425 6.711990 2.131650 4.455026 3.679774 5.565631 5.347847 4.219569 5.922321 4.047709 4.215380 2.825354 5.122927 5.179066 6.322041 4.985972 1.102290 5.661017 6.910769 6.208501 2.879819 0.000000 5.918237 7.874769 8.771621 7.217536 8.562199 6.252030 4.482148 4.738919 5.801306 4.044257 8.906365 8.239678 6.037914 3.875861 4.919648 8.034640 2.097899 5.998682 5.396511 7.027207 6.882873 5.885817 7.394847 5.228696 4.565053 3.374955 6.091292 5.804363 7.748601 4.855296 1.101645 6.964392 8.303122 6.726556 2.308417 1.797429 0.000000 5.426219 6.826944 7.519211 6.283318 7.656059 6.269181 5.035057 4.758590 5.229989 3.814600 7.221305 6.653222 4.710623 2.846997 4.286351 6.408914 2.131041 4.643146 4.333908 5.518428 5.677375 4.895817 5.955669 4.109846 4.191749 2.844259 5.147530 5.169150 6.660812 4.902121 1.104835 5.557201 6.799057 6.183290 2.885784 1.788939 1.796030 0.000000 C14H7Cl2F6N5O4 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 0 487.0773191999999 AuxInfo=1/0/N:31,28,23,21,25,27,20,22,18,19,26,24,29,30,2,1,3,4,5,6,7,8,17,13,14,16,15,11,12,9,10/E:(17,18,19)(20,21,22)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.2,28.1,29.1,30.1,31.1/rA:38ClClFFFFFFO1O1O1O1NN2NNNC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;;;;;;s9s10;s11s12;;s13;s15s18;s16s18;;s1s19s21;s20s21;s13s14;;s14s17s25;s2s24;s25s27;s3s4s5s21;s6s7s8s25;s17;s13;s23;s28;s17;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2106287 0.0732313 0.0610190 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= 21736 NPrTT= 113245 LenC2= 16649 LenP2D= 50695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.11D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 313 313 314 314 314 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2628.58873432551 -2628.77768777294 -0.188953447436 -2628.77166921578 0.006018557159 -2626.95380782115 1.817861394631 -2626.95395670911 -0.000148887961 -2454.70528073878 172.248675970329 -2602.22255552267 -147.517274783883 -2627.19534281400 -24.972787291335 -2623.63377741375 3.561565400253 -2629.13431674991 -5.500539336158 -2628.41172482687 0.722591923038 -2627.95546737525 0.456257451619 -2629.22614480578 -1.270677430528 -2629.26393415070 -0.037789344922 -2629.31899075102 -0.055056600324 -2629.32641278570 -0.007422034678 -2629.32807263124 -0.001659845539 -2629.32818990443 -0.000117273192 -2629.32820626595 -0.000016361515 -2629.32820888841 -0.000002622464 -2629.32820925792 -0.000000369509 -2629.32820931500 -0.000000057078 -2629.32820932606 -0.000000011063 -2629.32820932722 -0.000000001157 -2629.32820932725 -0.000000000030 -2629.32820932727 -0.000000000026 -2629.32820932731 -0.000000000035 -2629.32820933 27 2.619624257424e+03 -1.350674146235e+04 4.606834793280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370054 IEndB= 370054 NGot= 939524096 MDV= 939286623 LenX= 939286623 LenY= 939170582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 1.69D+03 2.09D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 9.16D+02 8.49D+00. 114 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 2.67D+00 2.75D-01. 114 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 6.48D-03 7.71D-03. 112 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 3.55D-06 1.20D-04. 44 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 4.57D-10 1.50D-06. 3 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 1.15D-13 4.30D-08. 2 vectors produced by pass 7 Test12= 2.67D-14 1.00D-09 XBig12= 3.90D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 617 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.932 -6.564 292.311 22.294 1.143 148.456 773.140 -8.752 719.334 112.917 18.909 314.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8057.400S 2017-10-16T06:46:06.000+02:00 -100.76157 -100.74107 -24.33316 -24.33194 -24.32720 -24.32635 -24.32418 -24.31989 -18.83959 -18.83882 -18.83757 -18.83750 -14.25090 -14.25032 -14.09282 -14.06038 -14.04157 -10.18624 -10.17697 -10.05224 -10.05071 -10.03899 -10.03323 -10.03238 -10.02607 -10.00246 -10.00172 -9.99153 -9.97517 -9.97462 -9.94653 -9.24042 -9.21982 -7.06705 -7.05252 -7.05099 -7.04586 -7.03173 -7.03131 -1.21619 -1.20920 -1.15041 -1.14687 -1.14045 -1.13792 -1.13535 -1.12526 -0.99507 -0.99236 -0.96383 -0.92984 -0.89204 -0.87155 -0.83873 -0.83025 -0.80296 -0.79279 -0.78558 -0.73374 -0.71025 -0.69832 -0.68251 -0.67958 -0.65604 -0.62141 -0.61748 -0.60060 -0.59192 -0.56997 -0.55834 -0.55002 -0.54218 -0.53998 -0.53704 -0.53512 -0.52928 -0.52551 -0.51413 -0.50883 -0.50104 -0.49352 -0.49332 -0.48485 -0.47819 -0.45811 -0.45314 -0.44862 -0.43879 -0.42936 -0.42711 -0.41771 -0.41558 -0.41132 -0.41097 -0.41052 -0.40860 -0.40472 -0.38748 -0.38564 -0.38364 -0.38055 -0.37706 -0.37584 -0.36962 -0.36919 -0.36625 -0.36496 -0.34711 -0.34391 -0.32787 -0.31515 -0.30924 -0.30448 -0.29952 -0.29901 -0.29373 -0.29193 -0.28799 -0.27989 -0.26986 -0.26652 -0.25591 -0.21934 -0.17753 -0.16969 -0.12567 -0.09933 -0.09518 -0.07646 -0.07546 -0.05257 -0.00746 -0.00371 0.00320 0.00776 0.01876 0.02002 0.02426 0.04335 0.04900 0.06101 0.07322 0.07774 0.08605 0.09865 0.10426 0.11760 0.11933 0.12421 0.12641 0.13405 0.14449 0.15185 0.15376 0.16648 0.16775 0.17398 0.18389 0.19586 0.19749 0.20295 0.20684 0.21477 0.22121 0.22618 0.23014 0.23788 0.24254 0.24276 0.25051 0.25497 0.26262 0.27274 0.27853 0.28124 0.28302 0.29038 0.30009 0.30726 0.31369 0.31662 0.32244 0.32604 0.32899 0.33608 0.33704 0.33946 0.35067 0.35482 0.36077 0.36489 0.37034 0.37926 0.39238 0.39913 0.40345 0.41442 0.42943 0.43242 0.44086 0.44873 0.46035 0.47672 0.48193 0.48457 0.49575 0.49789 0.50433 0.50914 0.51635 0.52197 0.52857 0.54753 0.55119 0.56496 0.57149 0.57535 0.58753 0.59400 0.60837 0.61853 0.63426 0.64112 0.65444 0.66986 0.67323 0.68205 0.68719 0.69167 0.69807 0.71067 0.72199 0.72422 0.72912 0.73588 0.74800 0.75114 0.75631 0.76175 0.76968 0.77328 0.78923 0.80057 0.82527 0.83122 0.83404 0.84760 0.85500 0.86681 0.87457 0.88524 0.88984 0.90917 0.92098 0.92285 0.92940 0.94179 0.94347 0.94857 0.95879 0.97317 0.98347 0.99681 1.01547 1.02632 1.03671 1.05287 1.05629 1.05986 1.07160 1.07880 1.09138 1.09632 1.10147 1.11388 1.14697 1.16046 1.17542 1.19228 1.20251 1.20772 1.21774 1.22680 1.23637 1.32946 1.33407 1.35630 1.35850 1.40357 1.50751 1.54386 1.54957 1.62526 1.69973 1.72216 1.75374 1.76566 1.84530 1.86519 2.17311 2.18896 5.84102 5.84816 5.86183 5.87865 5.89246 5.90476 8.82905 8.84154 22.15471 22.24299 22.36624 22.37314 22.48887 22.51005 22.53376 22.54000 22.55757 22.60975 22.62512 22.64649 22.71153 22.72067 31.29461 31.31586 31.46571 31.49901 31.54851 41.41866 41.44819 41.50575 41.52186 52.87843 52.88044 52.91245 52.92831 53.04068 53.04716 217.73914 217.75345 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 Cl Cl F F F F F F O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H 0.114371 -0.006175 -0.154222 -0.146395 -0.146494 -0.148733 -0.175210 -0.164995 -0.162714 -0.161533 -0.171451 -0.230768 -0.435020 -0.065900 0.001990 0.021695 -0.372582 0.280294 0.550628 0.243424 0.454855 -0.567264 -0.594597 0.290628 0.175367 0.131231 -0.339674 -0.185953 0.269168 0.233141 -0.627882 0.371876 0.329874 0.293439 0.345441 0.288053 0.218951 0.243133 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl F F F F F F O O O O N N N N N C C C C C C C C C C C C C C 0.114371 -0.006175 -0.154222 -0.146395 -0.146494 -0.148733 -0.175210 -0.164995 -0.162714 -0.161533 -0.171451 -0.230768 -0.063144 -0.065900 0.001990 0.021695 -0.027141 0.280294 0.550628 0.243424 0.454855 -0.567264 -0.264722 0.290628 0.175367 0.131231 -0.339674 0.107486 0.269168 0.233141 0.122256 0.00000 3.81994444e-01 -5.62792327e-01 -5.12510575e-01 3.76932198e+02 -6.56418094e+00 2.92311457e+02 2.22941820e+01 1.14298424e+00 1.48455685e+02 -5.0551 -3.5490 -0.0016 -0.0013 0.0010 2.5200 17.2455 21.8998 23.1951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2354 21.8887 23.1858 33.3251 41.8357 53.1126 59.2074 85.5319 88.0516 98.1983 109.4858 114.7463 123.4485 130.5606 138.4268 149.9176 166.8268 180.6753 185.3673 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