Gaussian 09 GINC-KIMIK2034 CBGUSER 000064031 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.1818031999998 0 1 AuxInfo=1/0/N:14,21,19,12,13,17,18,15,11,8,16,7,20,6,10,9,1,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34FO1ONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s2s4s6;s5s6;s6;s7;s7;s8;s10;s1s11;s12;s13;s15s16;s3s17s18;s3;s11;s12;s13;s14;s14;s14;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32146.inp" -scrdir="/scratch/" chk=000064031.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064031 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 21 21 21 16 9 20 21 7 8 9 8 10 9 10 11 12 13 14 15 16 22 17 23 18 24 25 26 27 19 28 19 20 29 20 30 31 32 33 34 1.3395 1.2288 1.361 1.4268 1.4372 1.397 1.4111 1.2977 1.3984 1.478 1.3948 1.4001 1.3892 1.3892 1.515 1.3998 1.3941 1.0863 1.3949 1.0866 1.395 1.0868 1.0934 1.0934 1.0939 1.3956 1.0875 1.3928 1.3947 1.0866 1.3948 1.0846 1.086 1.0949 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 7 8 8 9 9 10 4 4 12 4 4 5 2 2 4 5 5 6 6 6 16 7 7 17 7 7 18 8 8 8 25 25 26 10 10 19 1 1 11 12 12 20 13 13 20 15 15 16 3 3 17 3 3 3 32 32 33 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 8 9 9 10 10 11 11 12 13 13 5 14 14 4 6 6 6 15 15 16 22 22 17 23 23 18 24 24 25 26 27 26 27 27 19 28 28 11 19 19 20 29 29 20 30 30 16 31 31 17 18 18 32 33 34 33 34 34 117.0746 122.1107 117.0173 120.8393 118.8751 118.6655 120.6331 120.6901 119.6125 119.5735 120.814 123.9623 120.1999 115.7875 126.1848 118.2776 115.4713 122.0896 118.9518 118.9476 119.7829 121.4119 118.805 119.5889 120.8953 119.5158 119.5892 120.8323 119.5785 109.8654 109.7137 110.7968 108.9778 108.6665 108.7835 120.612 120.2021 119.1855 120.0037 120.0115 119.9848 120.0056 119.6601 120.3343 119.9992 116.1473 123.8535 119.9826 120.0024 120.0149 120.0005 119.9964 120.0031 107.1658 111.5562 111.5552 106.9687 106.9684 112.2716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 8 8 9 9 7 7 9 9 7 7 8 8 10 10 8 8 10 10 11 11 9 9 11 11 9 9 10 10 4 4 13 13 4 4 12 12 4 4 4 5 5 5 5 5 6 6 6 6 22 22 7 7 23 23 7 7 24 24 10 10 28 28 1 1 11 11 12 12 29 29 13 13 30 30 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 8 8 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 17 18 32 33 34 12 13 12 13 5 14 5 14 2 6 2 6 4 14 6 15 2 4 2 4 5 15 5 15 16 22 16 22 17 23 17 23 18 24 18 24 25 26 27 25 26 27 19 28 19 28 1 19 1 19 20 29 20 29 20 30 20 30 16 31 16 31 15 31 15 31 3 18 3 18 3 17 3 17 -180.0 -0.0203 -179.99 -63.2171 63.238 -87.9374 92.0243 89.9992 -90.0391 174.3842 -8.3075 -3.4748 173.8335 0.8972 -176.0741 178.8616 1.8903 1.9176 -175.4988 1.0785 179.8561 -176.3618 0.8627 2.4233 179.6477 -2.4121 178.8102 178.8036 0.0259 -178.8159 1.0288 -0.0556 179.7891 179.963 -0.0149 0.0017 -179.9761 -179.9623 0.0164 -0.0011 179.9776 60.933 -58.8536 -178.984 -121.5463 118.6671 -1.4633 -178.855 0.9146 -0.0384 179.7311 179.9808 0.0974 0.1321 -179.7513 0.0021 -179.9978 179.9802 -0.0196 -0.0035 179.9972 -179.9824 0.0183 0.0808 179.9676 -179.691 0.1957 -179.9935 0.1197 -0.11 -179.9968 179.973 -0.0067 -0.0271 179.9932 -179.9723 0.0073 0.0269 -179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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= 11628 NPrTT= 60511 LenC2= 9887 LenP2D= 32149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.40D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00528 0.00983 0.01368 0.01502 0.01746 0.01788 0.01916 0.01925 0.02048 0.02116 0.02122 0.02127 0.02156 0.02158 0.02159 0.02161 0.02167 0.02170 0.02172 0.02178 0.02193 0.02196 0.02235 0.02278 0.02768 0.04315 0.07081 0.07272 0.10136 0.10710 0.14149 0.15891 0.15990 0.15999 0.16000 0.16000 0.16000 0.16002 0.16032 0.16049 0.16133 0.16254 0.16310 0.21324 0.22015 0.22684 0.22995 0.23602 0.24010 0.24615 0.24836 0.24943 0.24988 0.25000 0.25002 0.25401 0.25425 0.26751 0.30809 0.31473 0.33939 0.34157 0.34208 0.34339 0.34405 0.34506 0.35014 0.35159 0.35193 0.35215 0.35242 0.35271 0.35601 0.36001 0.38577 0.39893 0.40098 0.42011 0.42148 0.42557 0.43009 0.43860 0.45285 0.45668 0.45919 0.46226 0.46356 0.46739 0.46887 0.47478 0.49821 0.54007 0.56925 0.65422 0.89350 RFO step: Lambda=-1.12756599D-08. 1 2 0.00087345 0.00000041 0.00000029 0.00000004 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 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 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 2.66146 2.38642 2.64458 2.77101 2.75475 2.67632 2.72322 2.50514 2.65708 2.78947 2.70511 2.68058 2.67356 2.66155 2.85238 2.69174 2.63647 2.06681 2.65464 2.06953 2.66825 2.06928 2.08732 2.08721 2.07706 2.65081 2.06627 2.67516 2.68183 2.06690 2.68014 2.06638 2.06701 2.07772 2.09257 2.09187 2.05457 2.10536 2.04110 2.13672 2.06769 2.09045 2.08580 2.10693 2.09123 2.09498 2.09682 2.14990 2.05890 2.07438 2.11399 2.18154 1.98765 2.13382 2.06955 2.07981 2.05847 2.09293 2.13178 2.09496 2.09095 2.09717 2.10065 2.08780 2.09465 1.95028 1.94834 1.88244 1.86437 1.90566 1.91251 2.10222 2.06168 2.11929 2.07758 2.05757 2.14803 2.09213 2.11968 2.07132 2.08358 2.08320 2.11637 2.07091 2.12461 2.08766 2.00994 2.17514 2.09810 1.83349 1.94278 1.94104 1.91433 1.91523 1.91538 -3.10796 0.02964 3.12652 -1.08602 1.05569 -1.47129 1.68900 1.66741 -1.45549 3.12528 -0.02113 -0.01326 3.12352 0.01762 -3.12203 -3.12693 0.01661 -0.00057 -3.13730 0.00941 -3.13448 3.13577 -0.00786 -0.00762 3.13194 -0.00478 3.13912 3.13863 -0.00065 -3.13864 0.00180 0.00114 3.14157 -3.14087 -0.01477 -0.01799 3.10810 3.13856 0.01161 0.01573 -3.11122 1.09971 -0.98696 -3.08886 -2.04648 2.15003 0.04813 -3.13971 0.00208 -0.00034 3.14145 3.14089 -0.00067 0.00048 -3.14108 0.00832 3.13809 -3.11772 0.01205 -0.00379 -3.13619 3.12310 -0.00930 0.00081 -3.14088 -3.14100 0.00050 3.14133 -0.00017 -0.00030 3.14139 3.14139 0.00360 0.01129 -3.12650 3.13990 -0.00587 -0.01106 3.12635 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00000 0.00000 -0.00004 -0.00005 0.00005 -0.00015 -0.00007 -0.00002 0.00006 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 0.00002 0.00005 -0.00008 0.00009 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0.00000 -0.00001 0.00005 0.00007 0.00003 0.00005 -0.00009 0.00006 -0.00011 0.00004 0.00007 -0.00009 0.00000 -0.00016 0.00004 0.00001 0.00003 0.00005 0.00002 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00005 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00044 -0.00039 0.00039 0.00042 0.00037 0.00019 0.00016 0.00019 0.00016 0.00004 -0.00005 0.00004 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0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00009 -0.00009 -0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00008 -0.00126 -0.00137 0.00143 0.00142 0.00150 0.00129 0.00130 0.00144 0.00145 -0.00004 -0.00024 -0.00020 -0.00040 0.00007 0.00011 0.00022 0.00027 0.00001 0.00020 0.00009 0.00003 -0.00012 -0.00017 -0.00009 -0.00015 -0.00001 0.00006 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00007 0.00000 -0.00006 0.00000 0.00011 0.00011 0.00019 -0.00007 -0.00008 0.00000 0.00002 0.00001 -0.00005 -0.00005 -0.00002 -0.00006 -0.00002 -0.00006 0.00002 0.00001 0.00004 0.00003 0.00007 0.00017 0.00001 0.00011 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00005 0.00007 -0.00011 -0.00001 -0.00010 0.00000 0.00008 -0.00003 -0.00003 -0.00014 2.66154 2.38642 2.64461 2.77103 2.75472 2.67636 2.72311 2.50509 2.65708 2.78953 2.70507 2.68059 2.67357 2.66156 2.85239 2.69175 2.63645 2.06680 2.65464 2.06953 2.66826 2.06927 2.08730 2.08723 2.07705 2.65082 2.06627 2.67517 2.68183 2.06690 2.68011 2.06638 2.06701 2.07774 2.09254 2.09186 2.05454 2.10535 2.04115 2.13668 2.06773 2.09045 2.08580 2.10694 2.09125 2.09497 2.09681 2.14991 2.05883 2.07443 2.11407 2.18142 1.98769 2.13378 2.06956 2.07984 2.05842 2.09295 2.13181 2.09497 2.09094 2.09717 2.10065 2.08781 2.09464 1.95036 1.94825 1.88243 1.86437 1.90568 1.91250 2.10218 2.06168 2.11932 2.07757 2.05754 2.14808 2.09213 2.11968 2.07132 2.08357 2.08314 2.11644 2.07090 2.12464 2.08764 2.00993 2.17514 2.09811 1.83349 1.94279 1.94099 1.91431 1.91520 1.91547 -3.10922 0.02827 3.12795 -1.08460 1.05719 -1.47000 1.69030 1.66885 -1.45404 3.12524 -0.02136 -0.01346 3.12312 0.01768 -3.12192 -3.12671 0.01688 -0.00056 -3.13710 0.00951 -3.13445 3.13565 -0.00802 -0.00772 3.13179 -0.00479 3.13918 3.13860 -0.00061 -3.13865 0.00179 0.00115 3.14159 -3.14085 -0.01477 -0.01798 3.10810 3.13850 0.01161 0.01566 -3.11122 1.09982 -0.98685 -3.08867 -2.04655 2.14996 0.04813 -3.13970 0.00210 -0.00039 3.14140 3.14087 -0.00072 0.00046 -3.14114 0.00834 3.13809 -3.11768 0.01208 -0.00372 -3.13602 3.12311 -0.00919 0.00081 -3.14090 -3.14099 0.00048 3.14134 -0.00013 -0.00025 3.14146 3.14127 0.00359 0.01119 -3.12650 3.13998 -0.00591 -0.01108 3.12621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.004339 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.553693e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 21 21 21 16 9 20 21 7 8 9 8 10 9 10 11 12 13 14 15 16 22 17 23 18 24 25 26 27 19 28 19 20 29 20 30 31 32 33 34 1.4084 1.2628 1.3995 1.4664 1.4577 1.4162 1.4411 1.3257 1.4061 1.4761 1.4315 1.4185 1.4148 1.4084 1.5094 1.4244 1.3952 1.0937 1.4048 1.0951 1.412 1.095 1.1046 1.1045 1.0991 1.4027 1.0934 1.4156 1.4192 1.0938 1.4183 1.0935 1.0938 1.0995 1.1073 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 7 7 8 8 9 9 10 4 4 12 4 4 5 2 2 4 5 5 6 6 6 16 7 7 17 7 7 18 8 8 8 25 25 26 10 10 19 1 1 11 12 12 20 13 13 20 15 15 16 3 3 17 3 3 3 32 32 33 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 8 9 9 10 10 11 11 12 13 13 5 14 14 4 6 6 6 15 15 16 22 22 17 23 23 18 24 24 25 26 27 26 27 27 19 28 28 11 19 19 20 29 29 20 30 30 16 31 31 17 18 18 32 33 34 33 34 34 117.7182 120.6281 116.9464 122.4253 118.47 119.774 119.5078 120.7182 119.8188 120.0334 120.1392 123.1802 117.966 118.8532 121.1227 124.9932 113.884 122.2591 118.5766 119.1641 117.9417 119.9161 122.1422 120.0325 119.8027 120.1588 120.3581 119.622 120.0146 111.7426 111.6315 107.856 106.8204 109.1862 109.579 120.4483 118.1254 121.4263 119.0367 117.8903 123.073 119.8702 121.4488 118.6777 119.3802 119.3588 121.2589 118.6547 121.7313 119.6141 115.161 124.6265 120.2121 105.0515 111.3132 111.2132 109.6827 109.7348 109.7435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 20 8 8 9 9 7 7 9 9 7 7 8 8 10 10 8 8 10 10 11 11 9 9 11 11 9 9 10 10 4 4 13 13 4 4 12 12 4 4 4 5 5 5 5 5 6 6 6 6 22 22 7 7 23 23 7 7 24 24 10 10 28 28 1 1 11 11 12 12 29 29 13 13 30 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 20 20 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 8 8 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 17 18 32 33 34 12 13 12 13 5 14 5 14 2 6 2 6 4 14 6 15 2 4 2 4 5 15 5 15 16 22 16 22 17 23 17 23 18 24 18 24 25 26 27 25 26 27 19 28 19 28 1 19 1 19 20 29 20 29 20 30 20 30 16 31 16 31 15 31 15 31 3 18 3 18 3 17 3 -178.0728 1.6984 179.1362 -62.2242 60.4865 -84.2987 96.7726 95.5355 -83.3932 179.0654 -1.2105 -0.7595 178.9646 1.0093 -178.8793 -179.1597 0.9517 -0.0324 -179.7542 0.5393 -179.5922 179.6663 -0.4501 -0.4367 179.4469 -0.274 179.8583 179.8303 -0.0374 -179.8308 0.1029 0.0652 179.9989 -179.9585 -0.8464 -1.031 178.0811 179.8263 0.6654 0.9011 -178.2598 63.0088 -56.5485 -176.9787 -117.2549 123.1879 2.7577 -179.8922 0.1194 -0.0196 179.9921 179.9595 -0.0384 0.0274 -179.9705 0.4765 179.7992 -178.6324 0.6903 -0.2172 -179.6906 178.9404 -0.5331 0.0462 -179.9594 -179.9658 0.0286 179.985 -0.0096 -0.0171 179.9883 179.9883 0.2062 0.6469 -179.1352 179.9032 -0.3364 -0.6336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.1818031999998 AuxInfo=1/0/N:14,21,19,12,13,17,18,15,11,8,16,7,20,6,10,9,1,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34FO1ONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s2s4s6;s5s6;s6;s7;s7;s8;s10;s1s11;s12;s13;s15s16;s3s17s18;s3;s11;s12;s13;s14;s14;s14;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.013262 0.000000 11.104831 6.133984 0.000000 6.068001 2.355564 5.576532 0.000000 5.541676 4.076690 7.710634 2.379309 0.000000 3.640718 2.327093 7.788947 2.443244 2.444037 0.000000 7.291123 2.804379 4.139334 1.437198 3.684653 3.757157 0.000000 6.293256 3.597141 6.428649 1.397010 1.297678 2.766461 2.480256 0.000000 4.868094 1.228843 6.343680 1.411081 2.849374 1.477991 2.428820 2.442106 0.000000 4.143908 3.572313 8.326698 2.754455 1.398353 1.394836 4.189443 2.322050 2.471409 0.000000 2.367511 2.776654 8.774043 3.738106 3.720303 1.400054 4.925584 4.165692 2.500671 2.428818 0.000000 7.956987 3.453217 3.658450 2.443094 4.462403 4.550093 1.389242 3.312325 3.268385 4.977492 5.642028 0.000000 8.027762 3.442545 3.658500 2.442608 4.541751 4.597932 1.389238 3.342421 3.268184 5.066825 5.687554 2.416041 0.000000 7.765166 4.877455 6.166454 2.525128 2.385348 4.277816 2.930217 1.515036 3.826953 3.690324 5.675607 3.577169 3.509108 0.000000 3.637271 4.731673 9.723994 4.153899 2.410330 2.407249 5.588197 3.588740 3.754204 1.399750 2.786986 6.332114 6.444582 4.791158 0.000000 1.339463 4.168548 10.104971 4.859457 4.202273 2.417134 6.155750 4.978895 3.775643 2.804445 1.394071 6.863026 6.939284 6.438359 2.414652 0.000000 9.221819 4.476612 2.386618 3.719870 5.784265 5.871644 2.406100 4.572750 4.510127 6.349059 6.905455 1.394866 2.789701 4.560800 7.715014 8.174805 0.000000 9.283058 4.468484 2.386603 3.719657 5.845797 5.908901 2.406197 4.594696 4.510089 6.419437 6.942807 2.789760 1.394977 4.507702 7.807689 8.239035 2.415848 0.000000 2.366523 4.971409 10.530999 5.025749 3.694300 2.785608 6.432747 4.749459 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13092 0.86136 1.02451 0.90660 1.28496 1.26670 1.39312 0.40535 0.39712 0.49556 1.13245 0.85922 0.97100 0.84632 1.31533 1.06469 1.02405 0.41667 0.21527 0.36465 1.13221 0.85946 0.93976 0.88157 1.03394 1.29695 1.14230 0.19747 0.45683 0.29150 1.15915 0.83091 0.81993 0.76083 0.98163 0.98512 1.14360 0.14020 0.04923 0.44667 1.15967 0.83031 0.88428 0.72273 0.94921 1.12591 0.89067 -0.10205 0.26458 0.29192 1.17425 0.81375 0.75220 0.44470 0.90996 0.93376 0.80762 -0.03620 -0.20641 0.23487 1.17426 0.81397 0.75773 0.33028 0.79949 0.86658 0.95294 -0.16016 0.17506 -0.19997 1.17443 0.81415 0.77980 0.29357 0.92169 0.85029 0.77441 0.06205 0.07319 0.18821 1.17440 0.81384 0.78660 0.20118 0.91331 0.86078 0.76421 0.11268 0.08323 0.16759 1.17429 0.81381 0.76336 0.36369 0.92511 0.89937 0.79761 -0.04642 0.04129 0.21541 1.17429 0.81401 0.74809 0.57359 0.90892 0.96955 0.77325 0.10153 0.21077 0.22663 1.17436 0.81400 0.75481 0.52370 0.92750 0.76853 0.93832 0.07686 0.22978 0.12716 1.17435 0.81395 0.75319 0.54131 0.92631 0.76566 0.94172 0.08754 0.22353 0.15550 1.17415 0.81424 0.72813 0.70304 0.92677 0.89132 0.93444 0.19060 0.19837 0.19798 1.17436 0.81399 0.75527 0.53347 0.92031 0.95343 0.75472 0.04077 0.15533 0.22370 1.17440 0.81397 0.78030 0.26530 0.85918 0.83588 0.84239 -0.03834 -0.05440 0.18931 1.17429 0.81409 0.74902 0.53328 0.91938 0.79590 0.93614 0.05498 0.23288 0.13632 1.17426 0.81407 0.74718 0.52373 0.92769 0.80864 0.92988 0.06802 0.27573 0.10604 1.17433 0.81410 0.75273 0.53233 0.95895 0.91125 0.77445 0.17436 0.03036 0.24992 1.17439 0.81399 0.78017 0.26508 0.78302 0.81208 0.97352 -0.02927 0.17732 -0.10344 1.17427 0.81430 0.74883 0.68165 0.91191 0.97112 0.78613 0.19852 0.18026 0.09960 0.50792 0.19649 0.51651 0.22562 0.51761 0.22879 0.51138 0.24293 0.51142 0.24600 0.50842 0.21857 0.51495 0.21929 0.51409 0.22738 0.51898 0.22453 0.51429 0.22546 0.51581 0.22916 0.51656 0.25960 0.51609 0.25511 4.0199 2.8038 1.6035 5.1568 -102.6347 -128.4589 -113.5554 -5.6552 10.7508 -1.4985 12.2483 -13.5759 1.3276 -5.6552 10.7508 -1.4985 79.4744 1.0093 -9.8299 2.0724 15.4452 63.7014 15.7767 -6.9072 1.0316 -8.3238 -7616.5625 -1288.7626 -388.5008 -405.5477 387.6517 41.4631 1.5316 -46.8227 2.0706 -1704.2662 -1453.3417 -293.8271 -51.3100 0.6474 15.6355 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 0 271.1818031999998 AuxInfo=1/0/N:14,21,19,12,13,17,18,15,11,8,16,7,20,6,10,9,1,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34FO1ONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s2s4s6;s5s6;s6;s7;s7;s8;s10;s1s11;s12;s13;s15s16;s3s17s18;s3;s11;s12;s13;s14;s14;s14;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195632 0.000000 11.277030 6.129767 0.000000 6.131913 2.356411 5.673083 0.000000 5.617149 4.177709 7.823194 2.412080 0.000000 3.701227 2.431411 7.891807 2.445027 2.484911 0.000000 7.381106 2.763107 4.215813 1.457749 3.729282 3.782052 0.000000 6.382642 3.650052 6.509485 1.416248 1.325665 2.802448 2.496878 0.000000 4.916777 1.262838 6.455075 1.441065 2.916448 1.476125 2.470953 2.504215 0.000000 4.211683 3.695932 8.442692 2.771475 1.406068 1.431482 4.228799 2.347663 2.515289 0.000000 2.416078 2.905908 8.892669 3.757849 3.774782 1.418501 4.967178 4.220077 2.500748 2.477048 0.000000 8.140350 3.503037 3.679543 2.485507 4.525798 4.644370 1.414786 3.317396 3.373627 5.071514 5.767197 0.000000 8.055476 3.308418 3.757605 2.482725 4.608898 4.589872 1.408433 3.411893 3.271810 5.093391 5.675575 2.446694 0.000000 7.867766 4.863418 6.143586 2.507796 2.442731 4.311579 2.867967 1.509416 3.858887 3.737061 5.729425 3.412369 3.581276 0.000000 3.698093 4.890071 9.865834 4.195740 2.433515 2.462795 5.652799 3.637717 3.814166 1.424409 2.850312 6.458285 6.488932 4.875373 0.000000 1.408383 4.296705 10.212185 4.854558 4.209169 2.411070 6.178321 4.997369 3.764593 2.803459 1.395159 6.972752 6.911709 6.472171 2.424088 0.000000 9.409532 4.504081 2.379347 3.773083 5.855730 5.966806 2.442218 4.592553 4.612323 6.446813 7.031137 1.404777 2.825127 4.418459 7.845240 8.288640 0.000000 9.341964 4.359183 2.495111 3.779456 5.928857 5.931485 2.446940 4.670132 4.545041 6.472026 6.962236 2.832486 1.411975 4.559133 7.878427 8.243779 2.459913 0.000000 2.419264 5.140815 10.677715 5.064285 3.722556 2.833140 6.497508 4.800750 4.309256 2.453927 2.471045 7.299653 7.290501 6.149524 1.402750 1.415633 8.675382 8.674974 0.000000 9.955505 4.865090 1.399453 4.277425 6.453262 6.514677 2.819686 5.148068 5.092156 7.048229 7.555614 2.444015 2.443375 4.908071 8.471938 8.856005 1.419165 1.418270 9.290071 0.000000 12.041464 6.892014 1.466356 6.557272 8.703385 8.723770 5.126541 7.400024 7.284825 9.305674 9.681484 4.895217 4.301473 7.019586 10.723456 11.011268 3.725107 2.890587 11.511115 2.453085 0.000000 2.678080 2.606029 8.734095 4.129751 4.661401 2.180787 5.112072 4.882186 2.712000 3.465601 1.093708 5.853571 5.715229 6.368441 3.944008 2.183183 7.001468 6.891202 3.467283 7.461663 9.474996 0.000000 7.884077 3.716469 4.550728 2.702374 4.370822 4.525066 2.177411 3.337127 3.461425 4.867475 5.610534 1.095148 3.436473 3.534628 6.167869 6.725027 2.172227 3.927416 6.994749 3.438905 5.859896 5.762804 0.000000 7.728791 3.387191 4.662650 2.697199 4.520670 4.425583 2.169640 3.500304 3.284160 4.907117 5.443134 3.436160 1.095016 3.816952 6.223939 6.612834 3.919970 2.177051 6.977650 3.438230 4.966342 5.512471 4.336083 0.000000 8.409332 5.102803 5.677775 2.850069 3.168090 4.828864 2.868907 2.175686 4.223291 4.380289 6.225560 2.921643 3.763505 1.104561 5.541649 7.034710 3.826621 4.513063 6.778797 4.533189 6.709801 6.789208 2.891943 4.280176 0.000000 8.415436 5.038813 5.641609 2.804115 3.200319 4.817735 2.796089 2.174260 4.179741 4.400682 6.214470 3.520635 3.060532 1.104502 5.580985 7.043516 4.286432 3.923703 6.809213 4.456604 6.338277 6.762780 3.953141 3.200458 1.773709 0.000000 8.105301 5.733936 7.153752 3.402330 2.489378 4.778578 3.950002 2.122225 4.623632 3.893909 6.161694 4.466808 4.618351 1.099131 4.777799 6.697096 5.463196 5.596518 6.143534 5.960673 8.000686 6.930660 4.468885 4.731531 1.796139 1.800458 0.000000 4.597146 5.831276 10.398962 4.799679 2.626386 3.443728 6.226386 3.947173 4.679071 2.166316 3.943456 6.995258 7.063058 4.931826 1.093425 3.429780 8.372782 8.437832 2.182370 9.015615 11.265449 5.037093 6.676275 6.800533 5.622878 5.680726 4.589506 0.000000 10.112859 5.316226 2.557567 4.667249 6.625288 6.761868 3.443533 5.407272 5.457535 7.222546 7.784826 2.184716 3.918586 5.157462 8.584974 9.020677 1.093757 3.440689 9.405085 2.167971 4.020728 7.733137 2.525694 5.013401 4.394140 5.127448 6.138608 9.088794 0.000000 9.967253 5.073956 2.789349 4.649819 6.707798 6.674505 3.431740 5.495415 5.328361 7.228766 7.642131 3.925816 2.168712 5.347022 8.603248 8.913192 3.458212 1.093479 9.368503 2.194692 2.590435 7.525931 5.020625 2.495853 5.407924 4.564990 6.323447 9.159171 4.351093 0.000000 2.631422 6.209209 11.764299 6.134770 4.616769 3.926424 7.575864 5.779575 5.402524 3.456507 3.446648 8.362949 8.362415 7.059472 2.185883 2.175040 9.746170 9.753042 1.093817 10.375333 12.596951 4.352442 8.020200 8.018997 7.700463 7.740031 6.939726 2.548143 10.458272 10.432833 0.000000 13.028635 7.849946 2.048516 7.550787 9.693900 9.727484 6.102683 8.379914 8.277755 10.314475 10.672573 5.712560 5.366318 7.939642 11.736493 12.012904 4.427066 3.961838 12.526220 3.326559 1.099483 10.437760 6.598518 6.061905 7.540952 7.286103 8.903134 12.271842 4.480826 3.684346 13.614660 0.000000 12.209743 7.175383 2.134655 6.567533 8.547519 8.801980 5.191691 7.254698 7.421208 9.254478 9.839035 5.143578 4.233717 6.729191 10.651697 11.120563 4.110465 2.880029 11.517378 2.785139 1.107338 9.727152 6.152580 4.767759 6.509216 5.925075 7.636552 11.117336 4.537677 2.381159 12.586507 1.804216 0.000000 11.661798 6.537375 2.133136 6.544724 8.786978 8.526533 5.171568 7.527313 7.079732 9.242133 9.364138 5.112444 4.222618 7.348282 10.646447 10.716871 4.081668 2.876716 11.324957 2.771197 1.106971 9.058236 6.109898 4.755863 7.148743 6.666403 8.366391 11.268875 4.501137 2.391855 12.410723 1.804493 1.811008 0.000000 0.8553735 0.1376786 0.1248788 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= 224 224 224 224 224 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 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= 11628 NPrTT= 60511 LenC2= 9844 LenP2D= 31888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.03D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -975.712540424604 -975.568482530697 0.144057893907 -975.945721474350 -0.377238943652 -976.018350323223 -0.072628848874 -976.061950202481 -0.043599879258 -976.067561151577 -0.005610949095 -976.068422101255 -0.000860949679 -976.068479359533 -0.000057258278 -976.068501622860 -0.000022263327 -976.068496684385 0.000004938475 -976.068496273107 0.000000411278 -976.068497017392 -0.000000744285 -976.068497083580 -0.000000066188 -976.068497126593 -0.000000043013 -976.068497128181 -0.000000001588 -976.068497128273 -0.000000000092 -976.068497128300 -0.000000000027 -976.068497128302 -0.000000000002 -976.068497128 18 9.727797880841e+02 -5.411449644335e+03 1.896893494058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58156735e+00 1.10308800e+00 6.30880010e-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 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033659885 -0.035327292 0.000322814 0.035781717 -0.044619031 0.000350931 0.018803122 -0.002811575 -0.027719091 0.001245040 -0.003940530 -0.000029192 -0.025071936 0.007573536 0.000870682 0.010673941 -0.002533456 0.001517028 -0.010936165 0.005894879 0.006012973 0.014447190 0.023469608 0.004040969 -0.039843055 0.016622294 -0.003778963 -0.002277132 0.017370480 -0.000273519 -0.004999679 -0.015188240 0.000501517 0.004648654 -0.000392862 -0.011765043 0.001138818 -0.000300314 0.007145629 0.003195588 -0.010370943 -0.004081385 -0.015227453 0.006596813 -0.000668762 0.038811537 0.025514894 -0.000246539 0.001152509 0.000522538 -0.017622150 -0.012855920 0.002302883 0.019171416 -0.011628685 0.013127000 -0.000306813 -0.003081950 -0.000006358 0.012483913 0.019914279 -0.004281338 0.005857458 0.005805473 -0.004173053 0.000013901 -0.004088410 0.000138342 -0.003756076 -0.004174058 -0.000057201 0.004015852 0.008525309 0.001757673 -0.003380378 0.007356434 0.000571496 0.004577711 -0.005814681 -0.001117411 -0.000327924 0.001899976 0.004771140 -0.000073342 0.004552871 -0.000964050 -0.003417976 0.006107929 -0.001360122 0.001626587 -0.006299295 0.000462997 -0.000060146 0.003547000 -0.000594352 -0.005254926 -0.003058041 0.004503270 0.007290170 -0.004591039 -0.003161714 0.006962672 0.044619031 0.012612777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.090628937669 -976.090648679847 -0.000019742177 -976.090648210711 0.000000469135 -976.090648783564 -0.000000572853 -976.090648806390 -0.000000022826 -976.090648813340 -0.000000006949 -976.090648813533 -0.000000000193 -976.090648813546 -0.000000000014 -976.090648813567 -0.000000000021 -976.090648814 9 9.714603562948e+02 -5.368375256193e+03 1.876226721391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.277329 -18.806062 -18.745563 -14.070225 -14.004591 -10.015927 -9.999410 -9.998747 -9.981364 -9.961702 -9.959054 -9.957874 -9.937754 -9.931943 -9.927571 -9.926709 -9.926258 -9.925716 -9.923828 -9.919504 -9.908020 -1.105911 -0.982276 -0.966162 -0.912926 -0.850585 -0.796583 -0.786480 -0.722707 -0.711544 -0.700588 -0.694247 -0.664038 -0.650594 -0.611372 -0.582625 -0.574695 -0.560520 -0.555005 -0.516037 -0.510086 -0.489510 -0.474470 -0.455339 -0.452196 -0.432941 -0.424425 -0.417110 -0.415895 -0.405700 -0.400388 -0.396857 -0.396170 -0.385108 -0.380195 -0.374434 -0.371090 -0.361977 -0.357767 -0.349948 -0.345196 -0.340380 -0.332045 -0.315590 -0.308605 -0.294313 -0.292398 -0.258853 -0.247842 -0.244501 -0.228965 -0.218592 -0.208929 -0.205857 -0.086852 -0.073214 -0.055444 -0.046793 -0.021415 0.015299 0.031761 0.045459 0.069061 0.074148 0.081030 0.094700 0.110253 0.113232 0.117994 0.121412 0.129043 0.131957 0.133907 0.143519 0.149881 0.152380 0.158431 0.160661 0.162890 0.165412 0.173192 0.182852 0.188910 0.196769 0.200864 0.217668 0.227369 0.235078 0.239637 0.245171 0.248000 0.252105 0.260539 0.263637 0.271380 0.276920 0.280836 0.286296 0.292149 0.309971 0.311302 0.314742 0.322881 0.328624 0.334313 0.338496 0.347430 0.353390 0.353603 0.358250 0.362477 0.372966 0.378303 0.383749 0.389732 0.392779 0.405773 0.406683 0.410678 0.415619 0.420081 0.423777 0.434392 0.441569 0.455847 0.461944 0.471061 0.480008 0.483414 0.494280 0.515666 0.521466 0.529941 0.532313 0.541079 0.568510 0.584894 0.605563 0.614551 0.615887 0.621200 0.635532 0.649498 0.668901 0.678177 0.682605 0.694616 0.701018 0.732609 0.737702 0.770361 0.779739 0.783516 0.834096 0.847028 0.851309 0.858199 0.873382 0.888683 0.895126 0.901413 0.905826 0.939240 0.950996 0.955742 0.963831 0.977150 0.989399 1.003295 1.022693 1.033932 1.034788 1.041234 1.048583 1.068791 1.088907 1.119711 1.127777 1.136728 1.149812 1.158854 1.179208 1.183784 1.206057 1.267268 1.286314 1.315879 1.360111 1.419819 1.440065 1.479364 1.523425 1.728480 1.783154 1.936175 22.251346 22.337654 22.438266 22.472268 22.501451 22.518562 22.548443 22.562995 22.597814 22.605910 22.635500 22.655343 22.685869 22.688511 22.761544 22.766639 31.528778 31.549662 41.548151 41.570855 52.988996 37.167868 29.116375 29.117075 22.044237 22.045029 15.955488 15.957374 15.957212 15.957179 15.958281 15.953885 15.955510 15.951985 15.954557 15.954399 15.953159 15.954597 15.954272 15.954612 15.954487 15.954587 3.669637 2.540654 2.310542 2.121602 1.949886 1.637515 1.673753 1.684887 1.681661 1.629095 1.712938 1.724062 1.658433 1.699321 1.777655 1.460032 1.698358 1.727027 1.461621 1.364401 1.822800 2.073756 1.319856 1.569704 1.682892 1.172423 1.249015 1.219040 1.511985 1.324049 1.308723 1.848712 1.300526 1.750596 1.448766 1.519562 1.607410 1.560739 1.643212 1.799817 1.491770 1.498433 2.562703 1.595318 1.816823 1.815687 1.774275 1.334190 1.203436 1.933668 2.383108 1.813403 1.818532 1.704396 1.739545 1.393449 1.678438 1.857850 2.015790 1.896365 2.602459 1.393722 1.519755 1.326924 1.443180 1.888157 1.999450 1.069742 1.853197 1.445181 1.475115 1.353305 1.390129 1.415680 1.362747 1.192146 1.494155 1.525996 1.257327 1.669583 1.686040 1.779164 1.222549 1.159577 1.192930 1.254715 2.067759 1.216458 2.060409 1.686756 1.384361 1.412805 1.989926 1.599809 1.302488 1.558716 1.820178 1.788416 1.467201 1.517288 1.396822 1.541893 1.682279 1.834347 1.854453 1.738917 1.792584 1.479876 1.781019 2.267252 1.930017 1.946772 1.781044 2.116586 1.577273 2.273304 1.661379 1.913298 1.794750 2.407734 1.814154 2.568309 2.209676 2.397225 1.631394 1.983803 2.206122 2.225099 1.742260 2.461818 1.950430 2.296239 1.619515 2.511625 2.327211 2.632330 2.962487 2.754087 2.481609 3.011227 2.371492 2.214756 2.193415 2.096960 2.070862 2.235196 2.233325 2.570034 2.527232 2.474907 2.606293 2.489076 2.691567 2.755732 2.707462 2.839641 2.633015 2.784811 3.222437 2.943687 2.784126 2.887895 2.999202 2.909963 2.941533 2.939423 2.907973 2.975104 2.952440 2.652614 2.980262 2.723387 2.804743 2.696759 2.904534 2.852979 2.816209 2.831923 2.922968 2.801670 2.789090 2.576300 2.852748 2.685733 2.776198 2.758663 2.751199 3.043899 3.930575 3.173004 4.191040 5.206523 5.384919 6.412495 57.408136 57.405960 57.407020 57.410084 57.390941 57.406790 57.402629 57.408196 57.404175 57.392755 57.389166 57.400727 57.395527 57.397457 57.382997 57.384585 80.072450 80.068530 105.841248 105.842840 135.434551 9.714603562948D+02 PT3673.300S 2017-05-29T10:54:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.166198 -0.209649 -0.231997 -0.317280 -0.017219 0.171503 0.489830 0.068211 0.122191 0.052494 -0.500623 -0.335015 -0.383076 -0.759051 -0.325350 0.331994 -0.346294 -0.375240 -0.372779 0.353133 -0.566594 0.295585 0.257871 0.253593 0.245688 0.242576 0.273009 0.265754 0.258529 0.256484 0.260248 0.255034 0.223833 0.228801 0.00000 -10.01593 -9.99941 -9.99875 -9.98136 -9.96170 -9.95905 -9.95787 -9.93775 -9.93194 -9.92757 -9.92671 -9.92626 -9.92572 -9.92383 -9.91950 -9.90802 -1.10591 -0.98228 -0.96616 -0.91293 -0.85059 -0.79658 -0.78648 -0.72271 -0.71154 -0.70059 -0.69425 -0.66404 -0.65059 -0.61137 -0.58263 -0.57470 -0.56052 -0.55501 -0.51604 -0.51009 -0.48951 -0.47447 -0.45534 -0.45220 -0.43294 -0.42442 -0.41711 -0.41590 -0.40570 -0.40039 -0.39686 -0.39617 -0.38511 -0.38019 -0.37443 -0.37109 -0.36198 -0.35777 -0.34995 -0.34520 -0.34038 -0.33204 -0.31559 -0.30861 -0.29431 -0.29240 -0.25885 -0.24784 -0.24450 -0.22896 -0.21859 -0.20893 -0.20586 -0.08685 -0.07321 -0.05544 -0.04679 -0.02142 0.01530 0.03176 0.04546 0.06906 0.07415 0.08103 0.09470 0.11025 0.11323 0.11799 0.12141 0.12904 0.13196 0.13391 0.14352 0.14988 0.15238 0.15843 0.16066 0.16289 0.16541 0.17319 0.18285 0.18891 0.19677 0.20086 0.21767 0.22737 0.23508 0.23964 0.24517 0.24800 0.25210 0.26054 0.26364 0.27138 0.27692 0.28084 0.28630 0.29215 0.30997 0.31130 0.31474 0.32288 0.32862 0.33431 0.33850 0.34743 0.35339 0.35360 0.35825 0.36248 0.37297 0.37830 0.38375 0.38973 0.39278 0.40577 0.40668 0.41068 0.41562 0.42008 0.42378 0.43439 0.44157 0.45585 0.46194 0.47106 0.48001 0.48341 0.49428 0.51567 0.52147 0.52994 0.53231 0.54108 0.56851 0.58489 0.60556 0.61455 0.61589 0.62120 0.63553 0.64950 0.66890 0.67818 0.68261 0.69462 0.70102 0.73261 0.73770 0.77036 0.77974 0.78352 0.83410 0.84703 0.85131 0.85820 0.87338 0.88868 0.89513 0.90141 0.90583 0.93924 0.95100 0.95574 0.96383 0.97715 0.98940 1.00329 1.02269 1.03393 1.03479 1.04123 1.04858 1.06879 1.08891 1.11971 1.12778 1.13673 1.14981 1.15885 1.17921 1.18378 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13099 0.86132 1.02603 0.91730 1.26792 1.25333 1.39469 0.42378 0.41810 0.50778 1.13252 0.85915 0.97425 0.86301 1.28160 1.06575 1.02746 0.40590 0.24646 0.37478 1.13233 0.85936 0.94569 0.90207 1.00489 1.29101 1.13336 0.21013 0.46191 0.32158 1.15924 0.83088 0.82057 0.78826 0.96683 0.97648 1.12971 0.15726 0.07262 0.44815 1.15972 0.83029 0.88482 0.74548 0.93672 1.11558 0.88878 -0.08380 0.26293 0.29981 1.17429 0.81381 0.74932 0.46985 0.90098 0.91966 0.80613 -0.04298 -0.23737 0.24444 1.17431 0.81402 0.75556 0.36166 0.78731 0.86070 0.93933 -0.15677 0.17406 -0.17469 1.17450 0.81415 0.78271 0.29767 0.91247 0.83956 0.76351 0.04799 0.06971 0.19129 1.17450 0.81385 0.78614 0.24070 0.90388 0.83890 0.75498 0.10752 0.07878 0.17596 1.17436 0.81387 0.76182 0.40771 0.91584 0.88187 0.78771 -0.04758 0.05130 0.21742 1.17432 0.81402 0.74912 0.58220 0.90468 0.96403 0.76793 0.10346 0.19568 0.22430 1.17439 0.81404 0.75468 0.53242 0.92042 0.76612 0.92709 0.07014 0.24074 0.12754 1.17439 0.81399 0.75326 0.55322 0.91600 0.76249 0.93260 0.06660 0.22062 0.13905 1.17416 0.81426 0.72573 0.71797 0.92055 0.89406 0.93189 0.18210 0.19867 0.20675 1.17439 0.81401 0.75524 0.54741 0.90782 0.95124 0.75133 0.04158 0.14406 0.22812 1.17452 0.81396 0.77936 0.33293 0.83808 0.81269 0.83739 -0.05515 -0.06822 0.19842 1.17434 0.81411 0.75007 0.55076 0.91585 0.78736 0.92450 0.06287 0.23339 0.13082 1.17431 0.81413 0.74615 0.53606 0.91379 0.80755 0.91722 0.05734 0.27740 0.10334 1.17437 0.81412 0.75347 0.54835 0.95670 0.89991 0.76714 0.16438 0.02703 0.24658 1.17449 0.81403 0.77797 0.32244 0.76428 0.80185 0.95807 -0.03421 0.18543 -0.09226 1.17435 0.81432 0.74861 0.68945 0.88628 0.95335 0.79563 0.18254 0.18049 0.11335 0.50289 0.20074 0.51322 0.23403 0.51302 0.23917 0.50608 0.24219 0.50568 0.24545 0.50639 0.22748 0.51110 0.22302 0.51050 0.23323 0.51471 0.23985 0.50904 0.22979 0.51258 0.23795 0.51168 0.26685 0.51127 0.26184 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.201262 -0.230892 -0.262312 -0.349991 -0.040357 0.201860 0.464516 0.106431 0.124800 0.035695 -0.479748 -0.327585 -0.332220 -0.766141 -0.315214 0.336016 -0.344075 -0.347300 -0.352043 0.327928 -0.538372 0.296375 0.252752 0.247815 0.251735 0.248866 0.266134 0.265880 0.256271 0.245444 0.261165 0.249468 0.221468 0.226893 0.00000 1.60219048e+00 1.15504109e+00 5.95077690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0724 2.9358 1.5125 5.2432 -102.8600 -128.8819 -114.2615 -8.2118 10.4533 -2.2291 12.4745 -13.5475 1.0730 -8.2118 10.4533 -2.2291 107.4172 -2.3264 -13.5806 7.8063 15.5132 62.6052 19.0952 -8.0489 -1.8065 -11.3776 -7790.8212 -1323.0079 -392.2336 -539.3754 373.7269 30.2544 28.7157 -46.1918 23.1285 -1765.9364 -1494.5584 -299.6594 -42.0793 -0.1536 14.0835 0 -976.0906488 5.84E-9 1.121E-5 9.2744712,-10.0721983,0.7977271,-6.1053022,7.7718031,-1.6573078 C01 [X(C16H13F1N2O2)] 1.6021905 1.1550411 0.5950777 @ -0.000018714 -0.000011688 0.000001126 -0.000016506 0.000016249 -0.000002676 -0.000005259 -0.000034160 -0.000026463 -0.000005773 0.000016072 -0.000000523 0.000010036 0.000000985 0.000004607 -0.000017654 0.000024133 0.000000548 -0.000007226 -0.000001399 -0.000003691 -0.000011959 -0.000020789 -0.000000260 0.000037892 -0.000010160 0.000004960 0.000006571 -0.000019205 0.000001995 -0.000006526 -0.000009730 0.000001156 0.000001103 0.000004536 -0.000003196 -0.000012315 -0.000000301 0.000004854 0.000007730 0.000006039 -0.000006901 -0.000014137 0.000008918 0.000005007 0.000030071 0.000011682 -0.000000536 0.000002700 0.000002886 0.000000232 0.000027736 -0.000010000 -0.000016328 -0.000003227 0.000015760 0.000002644 -0.000012227 0.000018170 0.000009771 -0.000002771 0.000011345 0.000031576 -0.000002205 0.000001243 -0.000000354 -0.000001381 0.000002537 -0.000000860 0.000003673 -0.000001657 0.000000164 0.000003204 -0.000000119 0.000003280 0.000002144 -0.000002562 0.000008627 0.000001902 -0.000003881 0.000005771 0.000003429 0.000003068 0.000005319 -0.000001808 0.000001607 -0.000003807 -0.000007658 -0.000005662 0.000003201 -0.000000874 0.000000291 0.000005491 0.000005348 -0.000000816 -0.000006901 0.000000745 -0.000006530 -0.000010340 0.000003936 -0.000006863 -0.000017495 271.1818031999998 AuxInfo=1/0/N:14,21,19,12,13,17,18,15,11,8,16,7,20,6,10,9,1,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34FO1ONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s2s4s6;s5s6;s6;s7;s7;s8;s10;s1s11;s12;s13;s15s16;s3s17s18;s3;s11;s12;s13;s14;s14;s14;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000064031 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.1818031999998 0 1 AuxInfo=1/0/N:14,21,19,12,13,17,18,15,11,8,16,7,20,6,10,9,1,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34FO1ONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s2s4s6;s5s6;s6;s7;s7;s8;s10;s1s11;s12;s13;s15s16;s3s17s18;s3;s11;s12;s13;s14;s14;s14;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23348.inp" -scrdir="/scratch/" chk=000064031-Freq.chk nprocshared=8 mem=31GB #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 000064031 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000055 0.000020 0.021507 0.006115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.298353e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1544.5975065517 236 556 236 74 74 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 0 271.1818031999998 AuxInfo=1/0/N:14,21,19,12,13,17,18,15,11,8,16,7,20,6,10,9,1,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34FO1ONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s2s4s6;s5s6;s6;s7;s7;s8;s10;s1s11;s12;s13;s15s16;s3s17s18;s3;s11;s12;s13;s14;s14;s14;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195632 0.000000 11.277030 6.129767 0.000000 6.131913 2.356412 5.673082 0.000000 5.617148 4.177709 7.823195 2.412081 0.000000 3.701227 2.431411 7.891807 2.445028 2.484911 0.000000 7.381106 2.763107 4.215813 1.457749 3.729282 3.782053 0.000000 6.382642 3.650052 6.509486 1.416248 1.325665 2.802448 2.496879 0.000000 4.916776 1.262838 6.455076 1.441066 2.916449 1.476125 2.470953 2.504215 0.000000 4.211683 3.695932 8.442692 2.771475 1.406067 1.431481 4.228799 2.347662 2.515288 0.000000 2.416078 2.905907 8.892669 3.757850 3.774782 1.418501 4.967178 4.220077 2.500748 2.477048 0.000000 8.140350 3.503037 3.679544 2.485507 4.525798 4.644371 1.414786 3.317396 3.373627 5.071514 5.767197 0.000000 8.055476 3.308418 3.757606 2.482725 4.608899 4.589872 1.408433 3.411894 3.271810 5.093391 5.675575 2.446694 0.000000 7.867765 4.863418 6.143586 2.507795 2.442731 4.311579 2.867967 1.509415 3.858887 3.737060 5.729424 3.412368 3.581276 0.000000 3.698093 4.890071 9.865835 4.195741 2.433515 2.462795 5.652800 3.637717 3.814166 1.424410 2.850313 6.458285 6.488932 4.875372 0.000000 1.408384 4.296705 10.212184 4.854557 4.209168 2.411069 6.178320 4.997369 3.764592 2.803458 1.395159 6.972751 6.911709 6.472170 2.424088 0.000000 9.409532 4.504081 2.379347 3.773083 5.855731 5.966806 2.442218 4.592554 4.612323 6.446812 7.031137 1.404778 2.825128 4.418459 7.845241 8.288639 0.000000 9.341964 4.359183 2.495112 3.779456 5.928857 5.931485 2.446940 4.670132 4.545041 6.472026 6.962236 2.832486 1.411975 4.559133 7.878427 8.243779 2.459913 0.000000 2.419264 5.140816 10.677716 5.064286 3.722556 2.833140 6.497509 4.800750 4.309256 2.453928 2.471046 7.299653 7.290502 6.149524 1.402751 1.415633 8.675383 8.674974 0.000000 9.955504 4.865090 1.399453 4.277424 6.453262 6.514676 2.819685 5.148068 5.092156 7.048228 7.555613 2.444015 2.443375 4.908070 8.471938 8.856004 1.419165 1.418270 9.290070 0.000000 12.041464 6.892013 1.466356 6.557271 8.703386 8.723770 5.126540 7.400024 7.284825 9.305674 9.681483 4.895217 4.301473 7.019586 10.723456 11.011268 3.725107 2.890586 11.511115 2.453085 0.000000 2.678080 2.606029 8.734095 4.129751 4.661401 2.180787 5.112072 4.882186 2.712000 3.465602 1.093708 5.853571 5.715229 6.368440 3.944009 2.183183 7.001468 6.891202 3.467283 7.461663 9.474996 0.000000 7.884077 3.716470 4.550729 2.702374 4.370822 4.525067 2.177411 3.337127 3.461425 4.867474 5.610535 1.095149 3.436473 3.534628 6.167869 6.725027 2.172227 3.927416 6.994749 3.438906 5.859896 5.762804 0.000000 7.728791 3.387191 4.662650 2.697199 4.520671 4.425584 2.169641 3.500304 3.284160 4.907117 5.443134 3.436160 1.095016 3.816952 6.223940 6.612833 3.919970 2.177051 6.977650 3.438230 4.966342 5.512471 4.336083 0.000000 8.409332 5.102803 5.677776 2.850068 3.168090 4.828865 2.868907 2.175686 4.223292 4.380289 6.225561 2.921643 3.763505 1.104561 5.541649 7.034710 3.826621 4.513063 6.778797 4.533189 6.709801 6.789209 2.891943 4.280176 0.000000 8.415436 5.038813 5.641610 2.804115 3.200319 4.817735 2.796090 2.174260 4.179741 4.400682 6.214470 3.520635 3.060532 1.104503 5.580985 7.043516 4.286433 3.923703 6.809213 4.456604 6.338277 6.762780 3.953142 3.200457 1.773709 0.000000 8.105300 5.733935 7.153752 3.402329 2.489378 4.778578 3.950002 2.122224 4.623632 3.893908 6.161694 4.466807 4.618351 1.099131 4.777798 6.697095 5.463196 5.596518 6.143534 5.960672 8.000686 6.930660 4.468884 4.731531 1.796139 1.800458 0.000000 4.597146 5.831276 10.398962 4.799679 2.626386 3.443728 6.226386 3.947173 4.679070 2.166316 3.943456 6.995258 7.063058 4.931826 1.093425 3.429779 8.372782 8.437832 2.182371 9.015615 11.265449 5.037093 6.676275 6.800533 5.622879 5.680726 4.589506 0.000000 10.112859 5.316226 2.557568 4.667248 6.625288 6.761867 3.443532 5.407271 5.457535 7.222545 7.784826 2.184715 3.918585 5.157462 8.584974 9.020676 1.093756 3.440689 9.405085 2.167971 4.020728 7.733136 2.525694 5.013400 4.394140 5.127447 6.138608 9.088793 0.000000 9.967253 5.073956 2.789350 4.649819 6.707799 6.674505 3.431740 5.495416 5.328362 7.228766 7.642131 3.925817 2.168712 5.347022 8.603248 8.913191 3.458212 1.093480 9.368504 2.194692 2.590434 7.525931 5.020626 2.495853 5.407924 4.564990 6.323447 9.159171 4.351093 0.000000 2.631423 6.209210 11.764300 6.134771 4.616769 3.926424 7.575865 5.779575 5.402524 3.456507 3.446649 8.362949 8.362416 7.059472 2.185883 2.175040 9.746171 9.753042 1.093817 10.375333 12.596951 4.352443 8.020201 8.018997 7.700464 7.740031 6.939726 2.548143 10.458272 10.432833 0.000000 13.028634 7.849946 2.048515 7.550786 9.693901 9.727484 6.102682 8.379914 8.277755 10.314475 10.672572 5.712560 5.366318 7.939642 11.736493 12.012903 4.427065 3.961838 12.526220 3.326559 1.099483 10.437759 6.598518 6.061904 7.540952 7.286103 8.903134 12.271842 4.480825 3.684345 13.614660 0.000000 12.209743 7.175383 2.134655 6.567532 8.547519 8.801980 5.191691 7.254698 7.421208 9.254478 9.839034 5.143578 4.233717 6.729191 10.651697 11.120562 4.110465 2.880029 11.517378 2.785139 1.107337 9.727152 6.152581 4.767759 6.509216 5.925074 7.636552 11.117336 4.537677 2.381158 12.586507 1.804216 0.000000 11.661798 6.537375 2.133136 6.544724 8.786979 8.526534 5.171568 7.527313 7.079732 9.242132 9.364138 5.112445 4.222618 7.348282 10.646447 10.716870 4.081668 2.876716 11.324957 2.771197 1.106971 9.058235 6.109898 4.755863 7.148742 6.666403 8.366390 11.268875 4.501137 2.391854 12.410723 1.804493 1.811007 0.000000 C16H13FN2O2 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 0 271.1818031999998 AuxInfo=1/0/N:14,21,19,12,13,17,18,15,11,8,16,7,20,6,10,9,1,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:34FO1ONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s2s4s6;s5s6;s6;s7;s7;s8;s10;s1s11;s12;s13;s15s16;s3s17s18;s3;s11;s12;s13;s14;s14;s14;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8553734 0.1376786 0.1248788 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= 11628 NPrTT= 60511 LenC2= 9844 LenP2D= 31888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.03D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -975.751836362570 -975.544193062595 0.207643299975 -975.963543842365 -0.419350779770 -976.036638534490 -0.073094692125 -976.082194970959 -0.045556436469 -976.089159081024 -0.006964110064 -976.090440704300 -0.001281623276 -976.090521994684 -0.000081290385 -976.090556263549 -0.000034268865 -976.090652535767 -0.000096272218 -976.090651267208 0.000001268560 -976.090652913552 -0.000001646345 -976.090652948229 -0.000000034677 -976.090653003597 -0.000000055368 -976.090653006495 -0.000000002898 -976.090653006680 -0.000000000185 -976.090653006650 0.000000000030 -976.090653006672 -0.000000000022 -976.090653007 18 9.714604124091e+02 -5.368375510595e+03 1.876226938627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 4160749568 MDV= 3769497610 LenX= 3769497610 LenY= 3769441473 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= 27966 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728725. 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= 27966 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= 1.20D-14 1.00D-09 XBig12= 6.78D+02 1.17D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.85D+02 2.22D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 9.83D-01 8.56D-02. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.75D-04 2.85D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.93D-07 5.04D-05. 18 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.72D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.67D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.384 4.777 167.515 0.055 1.711 121.353 552.935 24.645 366.947 -10.261 2.847 237.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1967.500S 2017-05-31T22:56:03.000+02:00 -24.27733 -18.80606 -18.74556 -14.07022 -14.00459 -10.01592 -9.99941 -9.99874 -9.98137 -9.96170 -9.95905 -9.95787 -9.93775 -9.93194 -9.92757 -9.92671 -9.92626 -9.92571 -9.92382 -9.91951 -9.90802 -1.10591 -0.98227 -0.96616 -0.91292 -0.85058 -0.79658 -0.78648 -0.72271 -0.71154 -0.70059 -0.69425 -0.66404 -0.65059 -0.61137 -0.58262 -0.57470 -0.56052 -0.55500 -0.51604 -0.51009 -0.48951 -0.47447 -0.45534 -0.45220 -0.43294 -0.42442 -0.41711 -0.41589 -0.40570 -0.40039 -0.39685 -0.39617 -0.38511 -0.38019 -0.37443 -0.37109 -0.36198 -0.35777 -0.34995 -0.34519 -0.34038 -0.33204 -0.31559 -0.30860 -0.29431 -0.29240 -0.25885 -0.24784 -0.24450 -0.22897 -0.21859 -0.20893 -0.20585 -0.08685 -0.07321 -0.05544 -0.04679 -0.02141 0.01530 0.03176 0.04547 0.06906 0.07415 0.08103 0.09471 0.11026 0.11324 0.11801 0.12141 0.12905 0.13196 0.13391 0.14352 0.14989 0.15238 0.15843 0.16067 0.16290 0.16542 0.17320 0.18286 0.18891 0.19678 0.20088 0.21768 0.22738 0.23509 0.23968 0.24517 0.24801 0.25213 0.26056 0.26366 0.27140 0.27696 0.28084 0.28630 0.29216 0.31001 0.31132 0.31475 0.32289 0.32865 0.33432 0.33850 0.34744 0.35339 0.35362 0.35826 0.36249 0.37297 0.37834 0.38376 0.38974 0.39279 0.40577 0.40670 0.41068 0.41562 0.42007 0.42377 0.43440 0.44157 0.45585 0.46194 0.47106 0.48001 0.48341 0.49429 0.51567 0.52147 0.52994 0.53230 0.54108 0.56850 0.58490 0.60555 0.61453 0.61589 0.62120 0.63553 0.64950 0.66888 0.67819 0.68262 0.69462 0.70100 0.73261 0.73769 0.77037 0.77973 0.78351 0.83411 0.84704 0.85132 0.85820 0.87339 0.88869 0.89513 0.90141 0.90584 0.93926 0.95101 0.95575 0.96384 0.97717 0.98940 1.00333 1.02274 1.03394 1.03480 1.04123 1.04859 1.06880 1.08896 1.11971 1.12778 1.13675 1.14982 1.15885 1.17923 1.18379 1.20608 1.26731 1.28634 1.31590 1.36011 1.41982 1.44007 1.47936 1.52343 1.72848 1.78315 1.93617 22.25135 22.33766 22.43827 22.47227 22.50145 22.51856 22.54845 22.56299 22.59782 22.60591 22.63550 22.65535 22.68587 22.68851 22.76155 22.76664 31.52878 31.54966 41.54815 41.57086 52.98900 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.201265 -0.230898 -0.262300 -0.349980 -0.040379 0.201849 0.464378 0.106483 0.124844 0.035703 -0.479703 -0.327577 -0.332025 -0.766136 -0.315216 0.336017 -0.344044 -0.347304 -0.352064 0.327843 -0.538370 0.296351 0.252737 0.247766 0.251725 0.248853 0.266130 0.265868 0.256260 0.245457 0.261164 0.249467 0.221466 0.226899 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 F O O N N C C C C C C C C C C C C C C C C -0.201265 -0.230898 -0.262300 -0.349980 -0.040379 0.201849 0.464378 0.106483 0.124844 0.035703 -0.183351 -0.074841 -0.084259 0.000573 -0.049348 0.336017 -0.087784 -0.101847 -0.090899 0.327843 0.159462 0.00000 -1.61440132e+00 1.10458414e+00 -6.54808914e-01 3.19383907e+02 4.77736622e+00 1.67514573e+02 5.53765101e-02 1.71114469e+00 1.21352813e+02 -2.1431 0.0006 0.0007 0.0009 4.2181 9.7040 20.6374 34.1157 42.1126 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 20.4748 33.9920 42.1017 79.3709 103.9108 126.0814 151.4503 163.2736 170.3569 198.0048 216.0974 222.9971 249.0226 251.3090 322.1994 373.5985 381.1661 382.9211 400.8900 418.0981 419.0007 445.7393 468.0176 514.8249 527.6542 542.5539 560.7440 579.7519 611.7058 621.3329 642.5174 657.4058 701.1177 713.1585 742.8054 778.8183 787.2661 810.9397 829.8363 838.9270 848.9322 910.7412 917.7348 939.6908 963.3872 964.6322 985.2080 989.5174 1002.1956 1021.5258 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7.0454 8.2727 7.5505 10.6841 6.8848 7.5712 1.0330 1.0380 1.1041 1.0968 1.0996 1.0991 1.0898 1.0891 1.0886 1.0952 1.0966 1.0931 1.0981 0.0009 0.0047 0.0057 0.0183 0.0235 0.0452 0.0257 0.0314 0.0672 0.1005 0.1136 0.1074 0.0573 0.1253 0.2494 0.6553 0.4852 0.4369 0.6146 0.3814 0.4431 0.4656 0.5475 0.5495 0.6792 1.4371 0.7311 0.9878 1.0320 1.0782 1.4449 1.7152 1.7718 1.4267 1.5807 2.2019 1.2824 0.5227 0.7031 0.6927 1.7569 0.7293 1.8709 0.7560 0.7425 0.7370 3.9620 2.6513 1.5469 1.4091 0.9982 1.6312 1.1728 0.9751 0.9217 1.8211 1.0364 0.9663 2.0108 2.7519 2.4552 5.7702 2.4250 1.2836 5.8914 6.7827 8.2938 1.5043 4.6463 4.9599 1.4405 1.4337 1.3455 3.8360 1.3363 1.3920 3.3234 10.1257 11.9971 11.2062 16.4516 10.6735 11.7817 5.3467 5.5000 6.0662 6.1197 6.3475 6.3634 6.3564 6.3584 6.4199 6.4915 6.5140 6.4955 6.5570 1.0912 1.0416 0.5311 0.5929 3.3856 0.8419 0.5365 1.2409 3.4455 1.0986 4.9644 2.4722 1.2346 3.2345 2.6666 6.8149 3.6467 0.7176 0.2793 0.5689 1.7284 2.1190 1.6533 6.0614 22.8254 1.4950 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