Gaussian 09 GINC-KIMIK2030 CBGUSER 000245096 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.1673095999998 0 1 AuxInfo=1/0/N:21,20,17,15,19,16,14,18,13,12,11,10,9,22,23,1,2,3,7,8,4,5,6/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s11s12;s10;s11;s12;s13;s8s14;s16s18;s15;s17s20;s4s7;s1s2s3s22;s9;s7;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20968.inp" -scrdir="/scratch/" chk=000245096.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 000245096 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 23 23 23 22 8 8 9 22 25 18 10 11 24 12 14 13 15 13 16 17 18 26 20 27 19 28 21 29 19 30 21 31 32 23 1.3394 1.3334 1.3405 1.2096 1.2204 1.2194 1.48 1.3827 1.0189 1.4801 1.5252 1.5276 1.1281 1.4309 1.3792 1.4267 1.3822 1.4708 1.3886 1.3871 1.4137 1.0957 1.4091 1.0895 1.4034 1.0893 1.4075 1.0882 1.4 1.0973 1.3944 1.0908 1.0905 1.5616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 9 22 5 5 6 7 7 7 10 10 11 9 9 12 9 9 13 10 10 13 11 11 12 10 10 18 11 11 20 12 12 19 13 13 21 8 8 14 16 16 18 15 15 21 17 17 20 4 4 7 1 1 1 2 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 25 25 6 18 18 10 11 24 11 24 24 12 14 14 13 15 15 13 16 16 12 17 17 18 26 26 20 27 27 19 28 28 21 29 29 14 19 19 18 30 30 21 31 31 20 32 32 7 23 23 2 3 22 3 22 22 120.3117 116.5722 123.0618 124.9692 117.4468 117.584 111.2287 111.6187 109.7838 102.5161 110.9063 110.6241 110.0915 128.8144 121.0849 110.2131 128.7865 120.9913 108.5764 120.7638 130.6599 108.5749 120.5636 130.8615 117.4284 122.4016 120.17 118.1979 121.3431 120.4587 118.6059 121.1349 120.2592 118.3143 121.2335 120.4521 118.7467 119.192 122.0612 120.0548 120.3394 119.6058 120.982 119.148 119.8699 120.9505 119.2307 119.8188 124.5811 120.508 114.9106 105.1822 104.7473 114.5629 105.0895 112.0926 114.2401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 22 22 22 25 25 25 9 9 25 25 5 5 6 6 7 7 11 11 24 24 7 7 10 10 24 24 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 10 10 16 16 10 10 13 13 11 11 12 12 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 8 8 14 14 15 15 31 31 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 9 9 9 9 9 9 22 22 22 22 18 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 10 11 24 10 11 24 4 23 4 23 14 19 14 19 12 14 12 14 12 14 13 15 13 15 13 15 13 16 13 16 18 26 18 26 12 17 12 17 20 27 20 27 11 17 11 17 19 28 19 28 21 29 21 29 8 19 8 19 21 31 21 31 18 30 18 30 20 32 20 32 16 30 16 30 17 32 17 32 1 2 3 1 2 3 -131.3098 114.8601 -8.1786 51.2899 -62.5402 174.4211 1.0874 -179.1196 178.313 -1.894 179.2069 -0.707 -0.8876 179.1986 -121.045 60.0653 -1.632 179.4783 116.4695 -62.4202 120.7255 -60.3796 1.5854 -179.5197 -116.7156 62.1792 1.1265 -178.8356 -179.8836 0.1543 178.9121 -1.0866 0.1297 -179.869 -0.9974 178.9202 -179.9925 -0.0749 -178.8915 0.9443 -0.1013 179.7345 -0.0796 -179.9859 179.8775 -0.0288 -0.2492 179.6925 179.7982 -0.2602 0.1902 -179.743 -179.9129 0.1538 179.7663 -0.3224 -0.235 179.6763 0.1598 -179.9601 -179.6775 0.2026 0.0611 -179.9564 -179.8811 0.1014 -0.1326 179.9609 179.8012 -0.1053 -179.858 0.1593 0.2311 -179.7516 -0.0436 179.8623 -179.9228 -0.0169 120.1401 0.3855 -119.0134 -59.662 -179.4166 61.1845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 12246 NPrTT= 64771 LenC2= 10336 LenP2D= 33428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.60D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00162 0.00633 0.00859 0.01096 0.01256 0.01490 0.01552 0.01626 0.01702 0.01817 0.01966 0.02035 0.02042 0.02066 0.02080 0.02081 0.02134 0.02148 0.02167 0.02190 0.02190 0.02205 0.03491 0.04788 0.05581 0.07083 0.09520 0.10078 0.11472 0.12938 0.14809 0.15908 0.15973 0.16000 0.16000 0.16001 0.16004 0.16024 0.19878 0.21427 0.21973 0.22010 0.22484 0.22675 0.22805 0.23347 0.24512 0.24585 0.24644 0.24989 0.25004 0.25022 0.25214 0.26198 0.28437 0.29028 0.29149 0.30483 0.31752 0.34002 0.34167 0.34646 0.34714 0.34756 0.34866 0.34890 0.35006 0.35065 0.36332 0.38913 0.40704 0.41540 0.41668 0.42268 0.43480 0.43551 0.44745 0.45051 0.45510 0.46830 0.47242 0.48071 0.48471 0.50606 0.52842 0.56639 0.78330 0.95409 0.99559 RFO step: Lambda=-2.89501685D-08. 1 2 3 0.00121286 0.00000122 0.00000000 0.00000074 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.70086 2.64750 2.65211 2.37846 2.44194 2.44208 2.78483 2.59409 1.93466 2.80011 2.89394 2.89721 2.09616 2.70149 2.64217 2.69512 2.65150 2.78691 2.67028 2.66817 2.67761 2.06632 2.68002 2.06995 2.66354 2.06817 2.67239 2.06982 2.67380 2.06561 2.67977 2.06962 2.06970 2.93860 2.11550 2.07535 2.09190 2.16486 2.06041 2.05791 1.98763 1.99417 1.83567 1.78740 1.93480 1.92674 1.92002 2.24429 2.11877 1.92289 2.24682 2.11331 1.89736 2.09954 2.28627 1.89560 2.10208 2.28548 2.04529 2.14877 2.08912 2.06709 2.11332 2.10276 2.07859 2.11223 2.09236 2.06908 2.11477 2.09934 2.07043 2.07211 2.14065 2.08345 2.12595 2.07379 2.10665 2.08955 2.08698 2.10812 2.08983 2.08523 2.20524 2.09380 1.98414 1.86593 1.86305 1.96294 1.88243 1.94557 1.93935 -2.23441 2.00300 -0.11262 0.93917 -1.10661 3.06096 0.01091 -3.12695 3.12023 -0.01764 3.13342 -0.00653 -0.00899 3.13425 -2.21170 0.94495 -0.04954 3.10711 2.00565 -1.12089 2.20698 -0.95453 0.04920 -3.11231 -2.01172 1.10996 0.03323 -3.11513 -3.12215 0.01268 3.12087 -0.01766 -0.00414 3.14051 -0.03205 3.11603 3.12769 -0.00742 -3.11891 0.01862 0.00085 3.13838 -0.00073 3.13346 -3.13459 -0.00040 -0.01139 3.13360 3.12172 -0.01648 0.00797 -3.13495 -3.12549 0.01478 3.13783 -0.00548 -0.00671 3.13316 0.00495 -3.14041 -3.13261 0.00522 0.00204 -3.13707 3.14028 0.00116 -0.00221 3.13886 3.14069 -0.00143 -3.13672 0.00247 0.00659 -3.13740 -0.00432 3.13780 3.14103 -0.00004 -3.13257 1.05516 -1.04516 0.00555 -2.08990 2.09297 -0.00007 0.00002 0.00004 0.00002 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 -0.00003 0.00014 0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00017 -0.00008 0.00005 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00006 0.00011 0.00002 0.00000 -0.00002 0.00002 0.00012 0.00017 0.00001 -0.00007 -0.00028 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00005 0.00006 -0.00005 0.00014 -0.00018 -0.00214 -0.00226 -0.00211 -0.00159 -0.00171 -0.00155 0.00047 0.00048 -0.00009 -0.00008 0.00000 -0.00005 0.00017 0.00012 -0.00056 -0.00046 -0.00039 -0.00030 -0.00074 -0.00064 0.00049 0.00034 0.00038 0.00024 0.00059 0.00044 0.00027 0.00016 0.00018 0.00008 -0.00014 -0.00011 -0.00003 -0.00001 -0.00024 -0.00014 -0.00011 -0.00001 0.00016 0.00009 0.00000 -0.00007 -0.00001 -0.00014 0.00011 -0.00002 -0.00006 -0.00002 -0.00020 -0.00015 0.00001 0.00005 0.00015 0.00019 -0.00007 -0.00002 -0.00009 -0.00005 0.00000 0.00002 0.00007 0.00009 0.00001 0.00006 -0.00003 0.00002 -0.00002 0.00002 -0.00005 -0.00001 0.00008 0.00003 0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 0.00087 0.00076 0.00085 0.00086 0.00075 0.00084 -0.00012 0.00007 0.00001 0.00001 -0.00003 -0.00002 -0.00007 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00008 0.00006 -0.00004 -0.00002 0.00010 0.00013 0.00001 0.00000 -0.00009 -0.00017 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00003 0.00007 -0.00006 0.00001 0.00002 -0.00004 0.00000 -0.00031 -0.00048 -0.00036 -0.00002 -0.00020 -0.00007 -0.00003 -0.00011 -0.00032 -0.00040 -0.00004 0.00001 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0.00003 0.00005 -0.00006 -0.00004 -0.00008 -0.00006 0.00107 0.00088 0.00097 0.00114 0.00095 0.00104 2.70067 2.64754 2.65226 2.37848 2.44186 2.44201 2.78473 2.59410 1.93467 2.80025 2.89387 2.89727 2.09620 2.70151 2.64217 2.69511 2.65149 2.78690 2.67028 2.66818 2.67759 2.06632 2.68001 2.06995 2.66355 2.06817 2.67239 2.06982 2.67376 2.06561 2.67976 2.06962 2.06970 2.93856 2.11548 2.07532 2.09192 2.16494 2.06037 2.05788 1.98775 1.99442 1.83585 1.78741 1.93464 1.92630 1.92001 2.24432 2.11876 1.92285 2.24683 2.11334 1.89736 2.09954 2.28626 1.89561 2.10207 2.28548 2.04528 2.14876 2.08915 2.06707 2.11334 2.10277 2.07859 2.11222 2.09237 2.06907 2.11476 2.09936 2.07041 2.07209 2.14069 2.08344 2.12594 2.07380 2.10666 2.08955 2.08697 2.10813 2.08984 2.08521 2.20523 2.09376 1.98420 1.86598 1.86303 1.96302 1.88240 1.94567 1.93917 -2.23686 2.00025 -0.11508 0.93755 -1.10852 3.05934 0.01136 -3.12658 3.11981 -0.01812 3.13337 -0.00656 -0.00885 3.13440 -2.21247 0.94424 -0.04992 3.10679 2.00469 -1.12179 2.20767 -0.95395 0.04958 -3.11204 -2.01096 1.11061 0.03348 -3.11499 -3.12195 0.01276 3.12077 -0.01776 -0.00419 3.14048 -0.03231 3.11586 3.12753 -0.00749 -3.11881 0.01876 0.00083 3.13839 -0.00073 3.13336 -3.13445 -0.00036 -0.01145 3.13350 3.12151 -0.01672 0.00806 -3.13486 -3.12529 0.01497 3.13782 -0.00550 -0.00673 3.13313 0.00503 -3.14030 -3.13255 0.00529 0.00205 -3.13708 3.14033 0.00119 -0.00223 3.13881 3.14068 -0.00147 -3.13669 0.00252 0.00663 -3.13735 -0.00438 3.13776 3.14095 -0.00009 -3.13150 1.05604 -1.04418 0.00669 -2.08895 2.09400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000009 0.006279 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.581152e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 23 23 23 22 8 8 9 22 25 18 10 11 24 12 14 13 15 13 16 17 18 26 20 27 19 28 21 29 19 30 21 31 32 23 1.4292 1.401 1.4034 1.2586 1.2922 1.2923 1.4737 1.3727 1.0238 1.4818 1.5314 1.5331 1.1092 1.4296 1.3982 1.4262 1.4031 1.4748 1.4131 1.4119 1.4169 1.0934 1.4182 1.0954 1.4095 1.0944 1.4142 1.0953 1.4149 1.0931 1.4181 1.0952 1.0952 1.555 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 9 22 5 5 6 7 7 7 10 10 11 9 9 12 9 9 13 10 10 13 11 11 12 10 10 18 11 11 20 12 12 19 13 13 21 8 8 14 16 16 18 15 15 21 17 17 20 4 4 7 1 1 1 2 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 25 25 6 18 18 10 11 24 11 24 24 12 14 14 13 15 15 13 16 16 12 17 17 18 26 26 20 27 27 19 28 28 21 29 29 14 19 19 18 30 30 21 31 31 20 32 32 7 23 23 2 3 22 3 22 22 121.209 118.9087 119.857 124.0374 118.0529 117.9097 113.8827 114.2575 105.1762 102.4103 110.8561 110.3942 110.0092 128.5885 121.3967 110.1734 128.7332 121.0837 108.7105 120.2946 130.9935 108.6098 120.4404 130.9485 117.1865 123.1156 119.6977 118.4358 121.0843 120.4795 119.0946 121.0218 119.8833 118.5493 121.1672 120.2834 118.6267 118.723 122.6503 119.3729 121.8077 118.8192 120.7021 119.7223 119.5752 120.7866 119.7387 119.4747 126.3508 119.9658 113.6831 106.9098 106.7449 112.4683 107.8553 111.4728 111.1168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 22 22 22 25 25 25 9 9 25 25 5 5 6 6 7 7 11 11 24 24 7 7 10 10 24 24 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 10 10 16 16 10 10 13 13 11 11 12 12 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 8 8 14 14 15 15 31 31 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 9 9 9 9 9 9 22 22 22 22 18 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 10 11 24 10 11 24 4 23 4 23 14 19 14 19 12 14 12 14 12 14 13 15 13 15 13 15 13 16 13 16 18 26 18 26 12 17 12 17 20 27 20 27 11 17 11 17 19 28 19 28 21 29 21 29 8 19 8 19 21 31 21 31 18 30 18 30 20 32 20 32 16 30 16 30 17 32 17 32 1 2 3 1 2 -128.0222 114.7634 -6.4527 53.8103 -63.4041 175.3798 0.6254 -179.1609 178.7758 -1.0105 179.5316 -0.3739 -0.5153 179.5792 -126.721 54.1418 -2.8385 178.0244 114.9151 -64.2221 126.4509 -54.6903 2.8188 -178.3224 -115.2628 63.5959 1.904 -178.4835 -178.8861 0.7263 178.8127 -1.0121 -0.2375 179.9378 -1.8363 178.5353 179.2032 -0.4252 -178.7004 1.0669 0.0488 179.8161 -0.0421 179.5338 -179.5987 -0.0229 -0.6523 179.5422 178.8613 -0.9442 0.4565 -179.6192 -179.0773 0.8471 179.7844 -0.314 -0.3845 179.517 0.2835 -179.9321 -179.4852 0.2992 0.117 -179.7411 179.9248 0.0667 -0.1264 179.8434 179.9485 -0.0817 -179.7208 0.1416 0.3777 -179.7599 -0.2474 179.7827 179.9679 -0.0021 -179.4831 60.4563 -59.883 0.3182 -119.7424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.1673095999998 AuxInfo=1/0/N:21,20,17,15,19,16,14,18,13,12,11,10,9,22,23,1,2,3,7,8,4,5,6/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s11s12;s10;s11;s12;s13;s8s14;s16s18;s15;s17s20;s4s7;s1s2s3s22;s9;s7;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.123076 0.000000 2.122476 2.122588 0.000000 3.363240 2.684182 3.353627 0.000000 7.758284 9.286634 9.103678 7.925430 0.000000 6.156697 7.547038 7.731692 6.353102 2.163784 0.000000 2.967810 3.632737 2.974684 2.296424 6.646897 5.481989 0.000000 6.647909 8.100946 8.006103 6.728007 1.220383 1.219369 5.543868 0.000000 4.379063 4.886440 4.372874 2.830377 6.148124 5.248473 1.480042 5.107108 0.000000 4.971557 5.933677 5.407363 4.053661 4.697693 4.105435 2.480236 3.739238 1.525217 0.000000 5.417984 5.809159 4.883408 3.873033 7.000276 6.466579 2.487984 6.107048 1.527604 2.381116 0.000000 6.101921 7.097665 6.263034 5.227845 4.924682 4.941271 3.483858 4.249343 2.423429 1.430855 2.352774 0.000000 6.330415 7.031683 5.989275 5.140977 6.395308 6.311426 3.485873 5.697605 2.423821 2.356182 1.426652 1.470837 0.000000 4.986017 6.161947 5.932006 4.485240 3.578466 2.729264 3.184003 2.490316 2.620247 1.379237 3.739881 2.446935 3.667791 0.000000 5.894581 5.902297 4.867041 4.129824 8.382385 7.790191 3.197580 7.478823 2.624717 3.742440 1.382151 3.667051 2.444651 5.077437 0.000000 7.063881 8.266109 7.431477 6.475738 4.131726 4.739575 4.705930 3.776593 3.741095 2.451166 3.714403 1.388618 2.598688 2.853269 4.977669 0.000000 7.495959 8.135508 6.905938 6.315034 7.364148 7.540560 4.706116 6.812499 3.738920 3.717241 2.443718 2.599376 1.387063 4.978906 2.843663 3.283078 0.000000 6.128956 7.487621 7.157144 5.898756 2.311930 2.312754 4.481727 1.480067 3.858426 2.386862 4.700493 2.769354 4.219488 1.413683 6.081322 2.428414 5.339829 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13096 0.86128 1.02916 0.89554 1.32021 1.32199 1.30357 0.42002 0.43244 0.41459 1.13096 0.86125 1.03205 0.88878 1.32395 1.26052 1.36104 0.42899 0.38351 0.43571 1.13096 0.86128 1.02883 0.89586 1.27938 1.38080 1.28585 0.40207 0.46540 0.40276 1.13246 0.85920 0.97668 0.83785 1.12053 1.21278 1.07261 0.37519 0.39322 0.18761 1.13260 0.85893 0.98208 0.90551 0.99197 1.31594 1.04268 0.21171 0.40338 0.33874 1.13260 0.85893 0.98243 0.90500 1.33880 0.96840 1.04350 0.41361 0.19721 0.33826 1.15917 0.83113 0.82591 0.71087 1.09623 1.02691 0.98503 0.34934 0.22188 0.14878 1.15949 0.83052 0.90009 0.56174 1.00445 0.99848 0.98267 0.13694 0.12929 0.26637 1.17428 0.81393 0.72125 0.69712 0.85895 0.83791 0.92404 0.11258 0.04373 0.21063 1.17433 0.81365 0.75015 0.42699 0.89902 0.91755 0.79290 -0.07644 -0.18177 0.15291 1.17435 0.81368 0.75450 0.40188 0.93290 0.87985 0.79219 -0.09237 -0.11881 0.14065 1.17436 0.81365 0.75857 0.45581 0.92923 0.90597 0.77688 -0.08785 -0.07927 0.16025 1.17431 0.81370 0.75433 0.43537 0.89650 0.93135 0.80085 -0.02599 -0.11339 0.17182 1.17431 0.81390 0.74768 0.61438 0.90358 0.96469 0.77397 0.17311 0.23290 0.20280 1.17433 0.81397 0.75080 0.56842 0.93647 0.92096 0.78256 0.13498 0.12239 0.22411 1.17431 0.81399 0.74837 0.55761 0.91300 0.93935 0.79054 0.02253 0.19054 0.21766 1.17433 0.81399 0.75128 0.54438 0.92883 0.92359 0.78466 0.15107 0.08860 0.22729 1.17435 0.81392 0.76691 0.35727 0.85298 0.87259 0.86275 -0.10292 -0.14449 0.16608 1.17437 0.81400 0.75368 0.57639 0.95730 0.89850 0.76437 0.17284 0.08907 0.20162 1.17439 0.81410 0.75747 0.51965 0.93734 0.90745 0.77090 0.13845 0.00584 0.20443 1.17439 0.81410 0.75665 0.52090 0.90695 0.93606 0.77433 -0.01840 0.15826 0.20788 1.17440 0.81426 0.79600 0.22156 0.81764 0.84713 0.88103 0.13373 0.11940 0.04883 1.17464 0.81377 0.82667 0.26878 0.76713 0.81888 0.79094 0.09017 0.10525 0.09392 0.49083 0.21179 0.48917 0.17344 0.50483 0.18600 0.51643 0.21682 0.51633 0.22573 0.51849 0.22983 0.50529 0.20718 0.51675 0.24309 0.51707 0.24353 1.9317 -7.2906 1.6291 7.7161 -151.6192 -129.1478 -133.3983 0.6411 1.4240 -0.2423 -13.5641 8.9073 4.6568 0.6411 1.4240 -0.2423 112.6458 -83.4873 8.9013 -0.7475 -100.8077 -5.7321 -21.5964 8.0759 21.9226 16.2884 -6252.9874 -3988.8031 -466.3438 7.0023 152.0393 -209.0682 -87.8783 158.3906 10.7538 -1691.9148 -1020.5212 -830.5250 2.9372 29.9582 -59.0719 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 0 313.1673095999998 AuxInfo=1/0/N:21,20,17,15,19,16,14,18,13,12,11,10,9,22,23,1,2,3,7,8,4,5,6/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s11s12;s10;s11;s12;s13;s8s14;s16s18;s15;s17s20;s4s7;s1s2s3s22;s9;s7;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273838 0.000000 2.273356 2.266751 0.000000 3.642228 2.959418 2.950046 0.000000 8.195684 8.398314 9.762304 8.020655 0.000000 6.705228 6.459750 8.083295 6.357658 2.282382 0.000000 2.653423 3.430308 3.429127 2.348772 6.763458 5.504298 0.000000 7.042112 7.149258 8.519472 6.750367 1.292218 1.292291 5.578447 0.000000 4.115551 4.729526 4.717827 2.892920 6.239638 5.295327 1.473667 5.129452 0.000000 4.873231 5.503896 5.931372 4.103119 4.782643 4.163763 2.518786 3.757981 1.531407 0.000000 4.884299 5.898262 5.376849 3.953722 7.090566 6.527525 2.525599 6.133482 1.533139 2.388489 0.000000 5.841216 6.783059 6.950397 5.280676 5.004654 5.015868 3.554486 4.272277 2.426328 1.429568 2.356142 0.000000 5.846143 6.983827 6.665141 5.209284 6.478858 6.384802 3.557190 5.724259 2.427482 2.360346 1.426194 1.474771 0.000000 5.160390 5.450477 6.391845 4.518807 3.653430 2.767393 3.207103 2.493005 2.640283 1.398174 3.765137 2.465994 3.692068 0.000000 5.189670 6.277946 5.241265 4.227327 8.493350 7.866650 3.225280 7.525422 2.647866 3.770415 1.403115 3.691474 2.463549 5.122209 0.000000 6.905937 7.838964 8.216538 6.538826 4.180462 4.815917 4.802226 3.785817 3.765495 2.465442 3.742854 1.413054 2.627866 2.870933 5.026964 0.000000 6.914660 8.226548 7.664248 6.407840 7.460718 7.641697 4.806000 6.860884 3.766378 3.745762 2.463340 2.626384 1.411937 5.026883 2.866011 3.327053 0.000000 6.326280 6.715358 7.740339 5.931864 2.380415 2.378701 4.529145 1.481752 3.878478 2.402683 4.725226 2.790594 4.244593 1.416932 6.126624 2.438240 5.386662 0.000000 7.116642 7.807824 8.564246 6.813680 2.771268 3.651277 5.198321 2.492524 4.334678 2.819596 4.740215 2.433164 3.859626 2.484541 6.110017 1.409485 4.715078 1.414915 0.000000 6.358750 7.630511 6.455857 5.632051 9.258745 8.912660 4.553171 8.416809 3.898123 4.750114 2.423862 4.268544 2.814872 6.146147 1.418203 5.412860 2.462457 6.959097 6.674162 0.000000 7.125079 8.496960 7.559742 6.570979 8.805756 8.813434 5.196670 8.129134 4.328229 4.738869 2.810405 3.857433 2.429396 6.105358 2.464930 4.717942 1.414169 6.647595 6.087147 1.418072 0.000000 2.481860 2.444574 2.441368 1.258626 7.608130 6.028454 1.372736 6.353130 2.480430 3.637650 3.553922 4.797644 4.758152 4.090603 3.935121 6.045516 5.974087 5.488266 6.333746 5.332708 6.198752 0.000000 1.429235 1.400998 1.403434 2.440793 8.403314 6.706325 2.453047 7.162586 3.850833 4.849248 4.791379 5.981237 5.951546 5.135771 5.023897 7.156443 7.099782 6.456459 7.360396 6.333876 7.250214 1.555039 0.000000 4.629217 4.751984 4.790023 2.369357 6.579668 5.461679 2.063485 5.430731 1.109239 2.187502 2.183158 3.144285 3.142702 3.019029 3.015533 4.408627 4.405478 4.299599 4.875174 4.305545 4.860450 2.480727 4.020426 0.000000 2.181008 3.577613 3.569202 3.244122 6.753363 5.620380 1.023781 5.633798 2.162981 2.825383 2.896075 3.675464 3.708976 3.443421 3.574609 4.808219 4.865118 4.608494 5.196408 4.749437 5.286206 2.081305 2.563809 2.994134 0.000000 4.823327 4.715692 5.958305 4.070836 3.975070 2.422393 3.164971 2.691530 2.964154 2.195679 4.344008 3.474500 4.555005 1.093447 5.599602 3.963763 5.939527 2.176806 3.463209 6.767483 6.907644 3.718876 4.647087 3.122967 3.486861 0.000000 4.834715 5.747476 4.462939 3.658028 9.102872 8.224956 3.152538 8.044188 2.939328 4.320647 2.180732 4.535353 3.461262 5.568225 1.095368 5.922436 3.961354 6.722830 6.891892 2.187932 3.458053 3.485856 4.475319 3.084113 3.607680 5.853473 0.000000 7.752229 8.827149 9.058585 7.459056 4.833576 5.782442 5.683024 4.663495 4.613656 3.463955 4.279108 2.188266 2.949752 3.965358 5.410908 1.094430 3.165343 3.431742 2.172916 5.517982 4.572583 6.962053 8.065844 5.265733 5.637308 5.058103 6.403726 0.000000 7.759056 9.105129 8.665034 7.369620 7.336316 7.843589 5.686868 6.918522 4.616016 4.284116 3.463003 2.950666 2.189518 5.414400 3.961289 3.167180 1.095301 5.494056 4.568629 3.454256 2.182144 6.914140 8.026875 5.265729 5.676966 6.419013 5.056614 2.652944 0.000000 8.074146 8.762318 9.605112 7.874564 2.410544 3.959300 6.265960 2.675834 5.427624 3.911748 5.781445 3.438724 4.798828 3.456804 7.129902 2.192152 5.484178 2.165147 1.093071 7.599748 6.889348 7.394391 8.374718 5.948052 6.214198 4.337419 7.947954 2.530973 5.153787 0.000000 6.876159 8.146928 6.712766 6.159300 10.347036 9.942713 5.315262 9.486622 4.813222 5.788487 3.418672 5.362248 3.909999 7.177548 2.179659 6.502074 3.448642 8.036432 7.769240 1.095198 2.177951 5.925342 6.810552 5.126345 5.508858 7.741143 2.516816 6.568324 4.350527 8.690856 0.000000 8.092423 9.539010 8.503849 7.623853 9.626197 9.786463 6.269602 9.034740 5.422542 5.772836 3.905540 4.782818 3.424946 7.116655 3.451034 5.466648 2.176241 7.558442 6.868538 2.176896 1.095239 7.259823 8.265212 5.936584 6.311962 7.956890 4.354801 5.132901 2.509799 7.577120 2.497525 0.000000 0.2667891 0.1902956 0.1186582 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= 238 240 240 240 240 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 64771 LenC2= 10316 LenP2D= 33234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1209.71962627674 -1209.86207939547 -0.142453118724 -1210.03605293920 -0.173973543731 -1206.71847035284 3.317582586356 -1209.74757962068 -3.029109267839 -1210.17565888510 -0.428079264421 -1210.18708752234 -0.011428637235 -1210.20619769527 -0.019110172936 -1210.20957780174 -0.003380106468 -1210.21013415048 -0.000556348738 -1210.21016139700 -0.000027246521 -1210.21016308174 -0.000001684745 -1210.21018239239 -0.000019310645 -1210.21018231544 0.000000076951 -1210.21018265801 -0.000000342569 -1210.21018276676 -0.000000108749 -1210.21018277828 -0.000000011523 -1210.21018278071 -0.000000002427 -1210.21018278084 -0.000000000134 -1210.21018278090 -0.000000000055 -1210.21018278091 -0.000000000014 -1210.21018278 21 1.206420748431e+03 -6.561350947050e+03 2.283081763295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59974837e-01 -2.86835088e+00 6.40921897e-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 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.058487312 0.027435888 0.036155639 0.029469725 0.037680545 -0.046404249 0.042026425 -0.046381844 0.040300089 0.008967963 0.006775638 -0.071299661 -0.086743528 -0.030710959 0.029665686 0.023536881 0.090061089 -0.029759375 0.002749013 0.004994357 -0.009412371 0.051295776 -0.049332504 0.000387761 -0.000032300 0.000539856 -0.002117240 0.006148002 -0.013394277 -0.001657084 -0.014910514 0.003024864 -0.000943156 0.015915477 0.004026096 -0.005170245 -0.002991488 0.015958300 -0.003879154 -0.006357268 0.014075671 -0.001706258 0.010112396 0.001500839 -0.002748943 -0.008758317 -0.004706319 0.003467915 -0.000497370 -0.011700198 0.003560072 0.009808704 -0.002111952 -0.001814568 -0.013092863 -0.006684628 0.005135764 0.014504986 0.002010395 -0.003877087 -0.006001167 -0.012860546 0.005017637 -0.010548686 -0.009028809 0.063333766 -0.013321780 -0.019048768 -0.025904599 0.002973300 0.002762296 0.014511122 0.001544936 0.002432720 0.003828584 -0.001394050 -0.000959067 0.000669830 0.002797784 0.002287473 -0.001415169 -0.001307122 -0.002954093 0.001137094 -0.003039602 -0.003388510 0.001701606 0.001710798 0.002481942 -0.001090611 0.002658525 -0.001691279 -0.000226237 0.001262676 -0.003094214 0.000553441 0.090061089 0.023487119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1210.24739975295 -1210.24743659048 -0.000036837533 -1210.24743614135 0.000000449135 -1210.24743657989 -0.000000438541 -1210.24743655141 0.000000028482 -1210.24743682680 -0.000000275392 -1210.24743687153 -0.000000044727 -1210.24743687178 -0.000000000257 -1210.24743687183 -0.000000000046 -1210.24743687181 0.000000000019 -1210.24743687 10 1.204883723399e+03 -6.513598534197e+03 2.260219472473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.334084 -24.329732 -24.329700 -18.806218 -18.806143 -18.789363 -14.217412 -14.082889 -10.179133 -10.059917 -9.993420 -9.988869 -9.961429 -9.958266 -9.953997 -9.953485 -9.951088 -9.950424 -9.949707 -9.942108 -9.940414 -9.940122 -9.939763 -1.217496 -1.140629 -1.140275 -1.115317 -1.004520 -0.960001 -0.906170 -0.849654 -0.817069 -0.776769 -0.748483 -0.717181 -0.713068 -0.706811 -0.661592 -0.651107 -0.608438 -0.591528 -0.576346 -0.567904 -0.559550 -0.547612 -0.543104 -0.537526 -0.509834 -0.494597 -0.478854 -0.475171 -0.467386 -0.452830 -0.445182 -0.436066 -0.428155 -0.426302 -0.419637 -0.416942 -0.413455 -0.412450 -0.403644 -0.399962 -0.390526 -0.379420 -0.379131 -0.372399 -0.369554 -0.368689 -0.354761 -0.351569 -0.338316 -0.332687 -0.296268 -0.280708 -0.273995 -0.269728 -0.263334 -0.258797 -0.254805 -0.244503 -0.237863 -0.147681 -0.094609 -0.091415 -0.089657 -0.065338 -0.031506 -0.001403 0.020390 0.036425 0.044143 0.054859 0.065572 0.068626 0.079325 0.089667 0.094685 0.097696 0.101752 0.107502 0.113752 0.124018 0.134482 0.138163 0.148785 0.157030 0.166913 0.180467 0.186006 0.195029 0.196498 0.200596 0.209900 0.215402 0.229984 0.232019 0.234691 0.249640 0.255638 0.260315 0.271561 0.275342 0.276681 0.280376 0.291902 0.296609 0.303069 0.307222 0.308560 0.320123 0.329774 0.336676 0.341928 0.344383 0.348206 0.351022 0.353744 0.367439 0.373203 0.376272 0.380594 0.386584 0.393122 0.403842 0.408138 0.418225 0.422410 0.430031 0.435565 0.448604 0.457096 0.472368 0.477112 0.491183 0.499804 0.501778 0.525083 0.529534 0.554601 0.557050 0.569260 0.572984 0.579214 0.583944 0.593438 0.600872 0.610555 0.630836 0.644705 0.670428 0.675541 0.678348 0.697185 0.714811 0.716698 0.733357 0.741611 0.759789 0.763865 0.769662 0.781160 0.812049 0.815867 0.817710 0.828002 0.864025 0.877815 0.896700 0.901220 0.910636 0.923105 0.929927 0.938944 0.960642 0.963177 0.979938 0.985168 1.011431 1.023520 1.037110 1.054482 1.066577 1.102050 1.115399 1.143776 1.155302 1.164464 1.185213 1.187430 1.215197 1.218909 1.256152 1.328667 1.354385 1.375241 1.409599 1.441841 1.485744 1.545741 1.643258 1.754002 1.768562 1.815542 2.122720 22.206438 22.266386 22.412347 22.415725 22.492176 22.543849 22.556989 22.584522 22.620331 22.644744 22.686895 22.697845 22.704437 22.758787 22.778181 31.340624 31.434327 41.442936 41.500920 41.554074 52.878887 52.891770 53.018894 37.166970 37.166698 37.166772 29.116683 29.116897 29.117242 22.046772 22.045071 15.964695 15.956523 15.956663 15.954419 15.952114 15.951807 15.952818 15.954280 15.951999 15.954274 15.952137 15.954517 15.954541 15.955519 15.956128 3.293422 3.869710 3.870903 2.494320 2.508054 2.817033 2.057469 1.570112 1.574664 1.626428 1.717486 1.757670 1.766308 2.029973 2.042553 1.886894 1.794900 1.870319 1.729911 1.605079 1.621375 2.044845 2.726307 2.432896 1.531326 1.874545 1.580319 1.691576 1.587924 1.549487 1.983927 1.519840 1.318854 1.606235 2.113772 2.717341 2.239038 2.800485 1.803853 1.907657 3.135219 2.475290 2.169915 1.938859 3.391823 2.105484 1.081240 1.454486 1.542580 1.463119 1.198059 1.615287 2.220537 1.898230 2.334473 1.889982 1.777062 2.586879 1.362990 2.331151 2.417403 1.743473 1.456479 1.527473 1.688152 3.358832 3.793227 1.792671 2.477663 1.863891 1.312923 3.247806 1.696834 1.641598 1.387942 1.792241 1.237594 1.622575 1.454531 2.443274 1.937867 1.689541 1.556642 1.872677 1.900604 1.836816 1.543538 1.835480 1.788431 1.525068 1.536873 1.745341 1.478124 1.567493 1.636668 1.460954 1.406293 2.060821 1.865065 1.681954 1.504136 1.551072 1.517260 2.052143 1.733704 1.721876 2.018113 1.739817 1.689355 2.121246 1.802805 1.688549 1.648248 1.890078 1.594622 1.990702 1.683827 2.039221 2.066725 2.322915 2.064196 1.615198 2.107919 1.953053 1.658671 2.028224 2.072723 1.852852 3.219887 2.265560 2.007344 2.022551 2.085268 1.891262 2.462849 2.211178 2.549524 2.019048 2.120346 3.121225 2.227917 2.317771 2.035747 2.446741 3.289134 2.667289 2.542215 2.633118 2.701804 2.469151 2.554731 2.951419 2.937864 2.330440 2.785096 2.603634 2.740773 2.372807 2.680991 2.523320 2.715404 2.750181 2.387022 3.123488 2.735877 3.029728 2.956673 2.913933 2.830468 3.087841 2.867661 2.894355 3.015585 2.827282 2.942435 3.040505 3.152833 2.912599 3.044209 3.343038 2.633610 2.632627 3.011813 2.936745 2.971969 2.805577 3.364558 3.097602 2.971098 2.871037 2.949674 3.534688 3.894475 3.077953 2.988718 3.247848 4.801635 5.112819 5.344707 6.295696 6.334456 6.447995 57.408997 57.408738 57.406677 57.382068 57.413294 57.406674 57.401875 57.409948 57.416760 57.400776 57.397823 57.394251 57.397467 57.385776 57.382941 80.066734 80.074405 105.851750 105.844959 105.838013 135.442047 135.439056 135.433796 1.204883723399D+03 PT10666.500S 2018-01-22T23:48:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H -0.129761 -0.106752 -0.133184 -0.168141 -0.183543 -0.178734 -0.355243 0.029969 -0.394425 0.330712 0.321195 0.192402 0.161144 -0.601308 -0.428989 -0.367885 -0.388010 0.380552 -0.402135 -0.230023 -0.231119 0.146028 0.249841 0.297382 0.337398 0.309169 0.266752 0.257939 0.251685 0.287534 0.240159 0.239392 0.00000 -18.78936 -14.21741 -14.08289 -10.17913 -10.05992 -9.99342 -9.98887 -9.96143 -9.95827 -9.95400 -9.95349 -9.95109 -9.95042 -9.94971 -9.94211 -9.94041 -9.94012 -9.93976 -1.21750 -1.14063 -1.14027 -1.11532 -1.00452 -0.96000 -0.90617 -0.84965 -0.81707 -0.77677 -0.74848 -0.71718 -0.71307 -0.70681 -0.66159 -0.65111 -0.60844 -0.59153 -0.57635 -0.56790 -0.55955 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0.57921 0.58394 0.59344 0.60087 0.61055 0.63084 0.64470 0.67043 0.67554 0.67835 0.69719 0.71481 0.71670 0.73336 0.74161 0.75979 0.76387 0.76966 0.78116 0.81205 0.81587 0.81771 0.82800 0.86402 0.87781 0.89670 0.90122 0.91064 0.92311 0.92993 0.93894 0.96064 0.96318 0.97994 0.98517 1.01143 1.02352 1.03711 1.05448 1.06658 1.10205 1.11540 1.14378 1.15530 1.16446 1.18521 1.18743 1.21520 1.21891 1.25615 1.32867 1.35439 1.37524 1.40960 1.44184 1.48574 1.54574 1.64326 1.75400 1.76856 1.81554 2.12272 22.20644 22.26639 22.41235 22.41573 22.49218 22.54385 22.55699 22.58452 22.62033 22.64474 22.68690 22.69784 22.70444 22.75879 22.77818 31.34062 31.43433 41.44294 41.50092 41.55407 52.87889 52.89177 53.01889 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 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13103 0.86124 1.03049 0.91203 1.39996 1.40118 1.10581 0.50177 0.50221 0.33010 1.13105 0.86121 1.03397 0.91140 1.38054 1.12376 1.40142 0.47557 0.32581 0.48785 1.13105 0.86122 1.03362 0.91138 1.08480 1.41327 1.40780 0.30743 0.49347 0.49289 1.13256 0.85911 0.98068 0.86113 1.11977 1.21321 1.03164 0.38949 0.40949 0.20844 1.13276 0.85882 0.99156 0.92935 0.93808 1.31273 1.03462 0.22356 0.42531 0.35959 1.13276 0.85882 0.99187 0.92940 1.32750 0.92299 1.03451 0.43119 0.21507 0.35905 1.15917 0.83113 0.82751 0.70769 1.08843 1.02112 0.99855 0.34944 0.22043 0.15655 1.15966 0.83046 0.89355 0.65069 0.97589 0.97252 0.96051 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-7.7397 1.9692 8.3160 -152.8308 -128.6136 -135.5169 2.0938 2.4543 0.4102 -13.8437 10.3735 3.4702 2.0938 2.4543 0.4102 121.2997 -94.8760 13.7037 5.6054 -110.1356 2.2199 -22.4886 7.8849 25.6684 15.4520 -6387.1432 -4085.0918 -462.9654 50.0468 161.9720 -181.8261 -40.3866 156.2715 54.3753 -1718.1222 -1036.6081 -852.6452 13.2945 33.2765 -54.0260 0 -1210.2474369 4.342E-9 2.061E-5 -10.2924609,7.7124501,2.5800108,1.5566772,1.8247051,0.3049799 C01 [X(C15H9F3N2O3)] 0.9121653 -3.0450274 0.7747264 @ 0.000020585 0.000009545 -0.000075367 -0.000007722 0.000018694 -0.000014958 0.000041230 -0.000006162 -0.000015865 0.000003298 0.000007937 -0.000021507 0.000038207 0.000002521 -0.000011669 -0.000004537 -0.000036880 0.000004019 -0.000030885 -0.000014189 -0.000025821 -0.000044248 0.000044929 0.000026220 0.000024794 0.000046654 0.000062781 0.000003304 0.000003723 -0.000011800 0.000004811 -0.000011547 -0.000012621 0.000000237 -0.000006201 -0.000004872 -0.000005802 0.000003271 -0.000000152 -0.000005701 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AuxInfo=1/0/N:21,20,17,15,19,16,14,18,13,12,11,10,9,22,23,1,2,3,7,8,4,5,6/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s11s12;s10;s11;s12;s13;s8s14;s16s18;s15;s17s20;s4s7;s1s2s3s22;s9;s7;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000245096 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H9F3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.1673095999998 0 1 AuxInfo=1/0/N:21,20,17,15,19,16,14,18,13,12,11,10,9,22,23,1,2,3,7,8,4,5,6/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s11s12;s10;s11;s12;s13;s8s14;s16s18;s15;s17s20;s4s7;s1s2s3s22;s9;s7;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22319.inp" -scrdir="/scratch/" chk=000245096-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 000245096 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000173 0.000047 0.088455 0.017357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.144917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1838.2478922285 248 588 248 82 82 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 32 32 32 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 0 313.1673095999998 AuxInfo=1/0/N:21,20,17,15,19,16,14,18,13,12,11,10,9,22,23,1,2,3,7,8,4,5,6/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s11s12;s10;s11;s12;s13;s8s14;s16s18;s15;s17s20;s4s7;s1s2s3s22;s9;s7;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273839 0.000000 2.273356 2.266750 0.000000 3.642229 2.959418 2.950046 0.000000 8.195685 8.398314 9.762304 8.020655 0.000000 6.705229 6.459751 8.083295 6.357659 2.282382 0.000000 2.653423 3.430308 3.429126 2.348772 6.763459 5.504298 0.000000 7.042113 7.149258 8.519472 6.750367 1.292218 1.292292 5.578448 0.000000 4.115551 4.729526 4.717827 2.892920 6.239638 5.295328 1.473667 5.129452 0.000000 4.873231 5.503896 5.931371 4.103119 4.782644 4.163763 2.518786 3.757981 1.531407 0.000000 4.884300 5.898262 5.376849 3.953722 7.090565 6.527525 2.525599 6.133481 1.533138 2.388488 0.000000 5.841217 6.783059 6.950397 5.280676 5.004654 5.015868 3.554486 4.272277 2.426328 1.429568 2.356142 0.000000 5.846143 6.983827 6.665140 5.209284 6.478858 6.384802 3.557190 5.724259 2.427481 2.360346 1.426194 1.474772 0.000000 5.160391 5.450478 6.391845 4.518807 3.653430 2.767393 3.207103 2.493004 2.640283 1.398174 3.765136 2.465994 3.692068 0.000000 5.189671 6.277947 5.241265 4.227328 8.493350 7.866650 3.225281 7.525422 2.647866 3.770414 1.403115 3.691473 2.463548 5.122208 0.000000 6.905938 7.838965 8.216538 6.538827 4.180462 4.815917 4.802226 3.785817 3.765495 2.465442 3.742854 1.413054 2.627866 2.870933 5.026964 0.000000 6.914660 8.226548 7.664248 6.407839 7.460718 7.641696 4.806000 6.860883 3.766378 3.745762 2.463340 2.626384 1.411937 5.026882 2.866010 3.327052 0.000000 6.326280 6.715358 7.740339 5.931865 2.380415 2.378701 4.529145 1.481752 3.878478 2.402683 4.725225 2.790593 4.244593 1.416932 6.126624 2.438240 5.386661 0.000000 7.116642 7.807824 8.564245 6.813680 2.771268 3.651277 5.198321 2.492524 4.334678 2.819596 4.740214 2.433164 3.859626 2.484541 6.110016 1.409485 4.715077 1.414915 0.000000 6.358751 7.630511 6.455857 5.632050 9.258746 8.912660 4.553171 8.416809 3.898123 4.750114 2.423863 4.268545 2.814873 6.146148 1.418202 5.412861 2.462457 6.959098 6.674162 0.000000 7.125079 8.496960 7.559743 6.570979 8.805756 8.813434 5.196671 8.129134 4.328229 4.738869 2.810406 3.857434 2.429396 6.105358 2.464929 4.717942 1.414169 6.647595 6.087146 1.418073 0.000000 2.481860 2.444575 2.441368 1.258626 7.608130 6.028455 1.372736 6.353130 2.480429 3.637650 3.553921 4.797643 4.758151 4.090604 3.935121 6.045516 5.974086 5.488266 6.333746 5.332708 6.198751 0.000000 1.429235 1.400998 1.403434 2.440794 8.403314 6.706326 2.453047 7.162587 3.850833 4.849248 4.791379 5.981237 5.951546 5.135772 5.023898 7.156443 7.099782 6.456459 7.360396 6.333876 7.250215 1.555040 0.000000 4.629218 4.751983 4.790023 2.369357 6.579668 5.461679 2.063485 5.430730 1.109239 2.187502 2.183157 3.144285 3.142702 3.019029 3.015534 4.408627 4.405478 4.299599 4.875174 4.305545 4.860450 2.480727 4.020427 0.000000 2.181009 3.577613 3.569202 3.244122 6.753363 5.620380 1.023781 5.633799 2.162981 2.825383 2.896075 3.675464 3.708976 3.443421 3.574609 4.808219 4.865118 4.608494 5.196408 4.749437 5.286206 2.081306 2.563809 2.994135 0.000000 4.823328 4.715692 5.958305 4.070836 3.975070 2.422393 3.164971 2.691530 2.964154 2.195679 4.344007 3.474499 4.555005 1.093447 5.599602 3.963763 5.939527 2.176807 3.463209 6.767483 6.907644 3.718876 4.647087 3.122967 3.486861 0.000000 4.834716 5.747476 4.462940 3.658027 9.102872 8.224956 3.152538 8.044188 2.939328 4.320647 2.180732 4.535353 3.461261 5.568226 1.095368 5.922435 3.961353 6.722830 6.891892 2.187931 3.458053 3.485855 4.475320 3.084113 3.607681 5.853473 0.000000 7.752230 8.827150 9.058585 7.459057 4.833576 5.782442 5.683025 4.663495 4.613657 3.463956 4.279109 2.188267 2.949753 3.965358 5.410908 1.094431 3.165343 3.431743 2.172916 5.517983 4.572583 6.962053 8.065845 5.265733 5.637309 5.058104 6.403727 0.000000 7.759056 9.105130 8.665034 7.369620 7.336317 7.843589 5.686869 6.918522 4.616016 4.284117 3.463003 2.950666 2.189519 5.414401 3.961288 3.167181 1.095301 5.494057 4.568629 3.454256 2.182143 6.914139 8.026875 5.265730 5.676967 6.419013 5.056614 2.652945 0.000000 8.074147 8.762319 9.605112 7.874565 2.410544 3.959301 6.265961 2.675834 5.427625 3.911749 5.781445 3.438724 4.798828 3.456804 7.129902 2.192153 5.484178 2.165148 1.093072 7.599749 6.889348 7.394392 8.374719 5.948053 6.214198 4.337419 7.947955 2.530973 5.153788 0.000000 6.876159 8.146927 6.712766 6.159299 10.347036 9.942713 5.315261 9.486622 4.813221 5.788486 3.418672 5.362248 3.909999 7.177548 2.179658 6.502074 3.448642 8.036432 7.769239 1.095197 2.177951 5.925341 6.810552 5.126345 5.508857 7.741142 2.516816 6.568324 4.350527 8.690856 0.000000 8.092423 9.539010 8.503849 7.623853 9.626197 9.786463 6.269602 9.034739 5.422542 5.772836 3.905540 4.782818 3.424946 7.116655 3.451033 5.466648 2.176241 7.558442 6.868537 2.176896 1.095239 7.259822 8.265212 5.936584 6.311962 7.956890 4.354800 5.132902 2.509798 7.577120 2.497525 0.000000 C15H9F3N2O3 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 0 313.1673095999998 AuxInfo=1/0/N:21,20,17,15,19,16,14,18,13,12,11,10,9,22,23,1,2,3,7,8,4,5,6/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s11s12;s10;s11;s12;s13;s8s14;s16s18;s15;s17s20;s4s7;s1s2s3s22;s9;s7;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2667891 0.1902956 0.1186582 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= 12246 NPrTT= 64771 LenC2= 10316 LenP2D= 33234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1209.72670062153 -1209.79635243822 -0.069651816689 -1207.84281839452 1.953534043701 -1209.88088104317 -2.038062648650 -1210.06697056009 -0.186089516924 -1209.92439555756 0.142575002531 -1210.09607581098 -0.171680253417 -1210.22090216909 -0.124826358113 -1210.23054502400 -0.009642854912 -1210.24612713661 -0.015582112604 -1210.24743733002 -0.001310193413 -1210.24752174868 -0.000084418664 -1210.24754235222 -0.000020603536 -1210.24754620159 -0.000003849374 -1210.24741669809 0.000129503501 -1210.24741324121 0.000003456886 -1210.24741704632 -0.000003805118 -1210.24741727237 -0.000000226043 -1210.24741740756 -0.000000135193 -1210.24741745579 -0.000000048227 -1210.24741746088 -0.000000005090 -1210.24741746107 -0.000000000191 -1210.24741746105 0.000000000021 -1210.24741746106 -0.000000000008 -1210.24741746 24 1.204883829589e+03 -6.513598920010e+03 2.260219780732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604632. IVT= 206506 IEndB= 206506 NGot= 939524096 MDV= 462638465 LenX= 462638465 LenY= 462576520 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= 30876 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.37D-14 1.01D-09 XBig12= 7.90D+02 1.63D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.37D-14 1.01D-09 XBig12= 6.38D+02 6.95D+00. 96 vectors produced by pass 2 Test12= 1.37D-14 1.01D-09 XBig12= 1.37D+00 9.89D-02. 96 vectors produced by pass 3 Test12= 1.37D-14 1.01D-09 XBig12= 1.45D-03 4.96D-03. 89 vectors produced by pass 4 Test12= 1.37D-14 1.01D-09 XBig12= 5.86D-07 7.37D-05. 30 vectors produced by pass 5 Test12= 1.37D-14 1.01D-09 XBig12= 6.73D-11 9.20D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.01D-09 XBig12= 1.49D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 506 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.626 45.420 268.220 25.074 -18.492 100.212 535.399 75.449 560.298 90.733 -66.442 202.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2919.800S 2018-01-23T00:01:02.000+01:00 -24.33408 -24.32973 -24.32970 -18.80621 -18.80614 -18.78936 -14.21741 -14.08289 -10.17913 -10.05992 -9.99342 -9.98886 -9.96142 -9.95826 -9.95399 -9.95348 -9.95109 -9.95041 -9.94971 -9.94211 -9.94041 -9.94012 -9.93976 -1.21750 -1.14063 -1.14027 -1.11532 -1.00452 -0.96000 -0.90617 -0.84965 -0.81707 -0.77677 -0.74848 -0.71718 -0.71306 -0.70681 -0.66159 -0.65110 -0.60844 -0.59153 -0.57635 -0.56790 -0.55955 -0.54761 -0.54310 -0.53753 -0.50983 -0.49460 -0.47885 -0.47517 -0.46738 -0.45283 -0.44518 -0.43606 -0.42815 -0.42630 -0.41963 -0.41694 -0.41345 -0.41245 -0.40364 -0.39996 -0.39053 -0.37942 -0.37913 -0.37240 -0.36955 -0.36869 -0.35476 -0.35157 -0.33831 -0.33269 -0.29627 -0.28071 -0.27399 -0.26973 -0.26333 -0.25879 -0.25480 -0.24450 -0.23786 -0.14768 -0.09460 -0.09141 -0.08966 -0.06533 -0.03150 -0.00141 0.02039 0.03643 0.04416 0.05486 0.06556 0.06863 0.07932 0.08967 0.09469 0.09769 0.10176 0.10751 0.11376 0.12402 0.13450 0.13820 0.14880 0.15704 0.16693 0.18047 0.18600 0.19506 0.19651 0.20061 0.20989 0.21542 0.23001 0.23208 0.23473 0.24964 0.25570 0.26035 0.27157 0.27538 0.27672 0.28041 0.29190 0.29662 0.30309 0.30724 0.30856 0.32015 0.32978 0.33671 0.34194 0.34438 0.34818 0.35098 0.35375 0.36746 0.37323 0.37629 0.38059 0.38661 0.39313 0.40389 0.40814 0.41822 0.42243 0.43002 0.43556 0.44861 0.45710 0.47238 0.47710 0.49118 0.49984 0.50176 0.52507 0.52951 0.55460 0.55703 0.56924 0.57298 0.57922 0.58394 0.59346 0.60085 0.61056 0.63084 0.64473 0.67043 0.67554 0.67835 0.69719 0.71481 0.71671 0.73336 0.74161 0.75980 0.76387 0.76966 0.78117 0.81206 0.81588 0.81770 0.82800 0.86403 0.87780 0.89671 0.90124 0.91064 0.92312 0.92994 0.93893 0.96065 0.96319 0.97998 0.98519 1.01146 1.02352 1.03714 1.05458 1.06658 1.10205 1.11544 1.14379 1.15533 1.16445 1.18525 1.18746 1.21517 1.21894 1.25618 1.32873 1.35440 1.37522 1.40959 1.44185 1.48576 1.54575 1.64327 1.75402 1.76856 1.81552 2.12273 22.20644 22.26639 22.41235 22.41573 22.49218 22.54386 22.55700 22.58453 22.62033 22.64475 22.68690 22.69785 22.70445 22.75879 22.77818 31.34063 31.43432 41.44294 41.50092 41.55408 52.87889 52.89177 53.01890 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 F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H -0.175823 -0.132592 -0.136915 -0.205567 -0.206389 -0.203170 -0.360113 0.016460 -0.367176 0.308260 0.299769 0.186462 0.165570 -0.584136 -0.416622 -0.357280 -0.376812 0.416948 -0.392055 -0.226680 -0.225757 0.195209 0.288893 0.294884 0.350304 0.310728 0.263015 0.255252 0.248006 0.291239 0.238648 0.237442 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 F F F O O O N N C C C C C C C C C C C C C C C -0.175823 -0.132592 -0.136915 -0.205567 -0.206389 -0.203170 -0.009809 0.016460 -0.072292 0.308260 0.299769 0.186462 0.165570 -0.273408 -0.153607 -0.102029 -0.128806 0.416948 -0.100816 0.011967 0.011685 0.195209 0.288893 0.00000 1.17467795e-02 3.17085549e+00 -8.05582594e-01 2.53625851e+02 4.54199684e+01 2.68219703e+02 2.50743576e+01 -1.84917797e+01 1.00211622e+02 -5.2391 0.0003 0.0008 0.0008 1.9501 4.3935 11.2249 24.5880 31.1825 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8830 24.5837 31.1755 39.7604 58.3136 64.2718 123.0589 131.2995 159.5944 173.8639 196.2979 210.6037 254.4036 274.7986 293.8487 315.0033 329.2468 372.7241 391.0330 433.3242 441.5959 446.4275 480.2218 494.9060 499.3115 542.6597 555.5610 578.2861 598.9543 625.4899 639.4173 662.1915 665.9866 699.9236 709.0594 725.7342 739.6653 755.3653 761.3747 790.3857 812.6753 860.3077 874.5718 897.8621 916.0477 954.9046 961.6502 993.8515 996.3131 997.9429 1007.7644 1026.6234 1039.7847 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