Gaussian 09 GINC-KIMIK2125 CBGUSER 000044295 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:20,19,18,17,15,14,13,16,11,10,7,8,9,6,3,4,2,5,12,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s3s5;s4;s3;s9s10;s1s5;s4;s6;s9;s12;s14s16;s13;s15s18;s1;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17546.inp" -scrdir="/scratch/" chk=000044295.chk nprocshared=8 mem=31GB #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 000044295 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 12 20 3 4 7 8 10 9 13 6 8 12 7 14 21 22 11 15 11 23 24 16 18 25 17 26 19 27 17 28 29 19 30 31 32 33 34 1.366 1.4246 1.4165 1.441 1.4186 1.4058 1.3975 1.4193 1.4178 1.4066 1.4014 1.4054 1.4081 1.4057 1.0887 1.0899 1.3964 1.4054 1.3907 1.0886 1.0885 1.3947 1.3976 1.0869 1.395 1.0882 1.3913 1.0886 1.3909 1.0866 1.0861 1.3861 1.0862 1.0857 1.0947 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 3 3 4 2 2 8 2 2 9 6 6 8 5 5 7 2 2 6 3 3 5 4 4 11 3 3 11 9 9 10 1 1 5 4 4 18 6 6 17 9 9 19 12 12 17 14 14 16 13 13 19 15 15 18 1 1 1 32 32 33 1 2 2 2 3 3 3 4 4 4 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 4 7 7 8 10 10 9 13 13 8 12 12 7 14 14 6 21 21 5 22 22 11 15 15 11 23 23 10 24 24 5 16 16 18 25 25 17 26 26 19 27 27 17 28 28 16 29 29 19 30 30 18 31 31 32 33 34 33 34 34 116.891 119.1778 116.6457 124.1765 120.6581 119.9326 119.4093 119.2186 124.2018 116.5795 118.9166 119.4509 121.6325 119.158 119.1737 121.6683 122.9216 119.8357 117.2427 121.7 118.5324 119.7662 119.9214 120.6438 119.4347 120.9471 120.6932 118.3596 120.8024 120.7401 118.4576 121.3707 117.9259 120.7034 122.2183 121.1462 116.6355 120.8131 120.4771 118.7099 121.0272 120.5456 118.4272 119.9214 120.4758 119.6028 119.9375 119.9941 120.0684 119.9828 119.9105 120.1067 119.5483 120.1811 120.2706 110.2978 108.2529 111.1832 108.5536 109.9095 108.572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 20 20 12 12 12 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 8 8 2 2 13 13 2 2 9 9 8 8 12 12 6 6 12 12 6 6 8 8 5 5 14 14 5 5 7 7 4 4 15 15 4 4 11 11 3 3 23 23 1 1 5 5 4 4 25 25 6 6 26 26 9 9 27 27 12 12 28 28 13 13 30 30 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 12 12 20 20 20 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 6 6 6 6 8 8 8 8 12 12 12 12 7 7 7 7 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 5 16 32 33 34 8 10 8 10 9 13 9 13 6 21 6 21 5 22 5 22 11 23 11 23 11 15 11 15 18 25 18 25 7 14 7 14 3 22 3 22 1 16 1 16 2 21 2 21 17 26 17 26 10 24 10 24 19 27 19 27 9 24 9 24 17 28 17 28 19 30 19 30 16 29 16 29 18 31 18 31 14 29 14 29 15 31 15 31 -89.9926 90.0498 -65.7697 175.5959 56.4204 -179.9904 0.0084 0.0621 -179.9391 -0.0362 179.93 179.9071 -0.1268 -0.0402 179.9481 -179.9848 0.0035 -0.0362 -179.6234 179.965 0.3778 0.0236 -179.9935 -179.9776 0.0052 0.0327 -179.9815 -179.9359 0.0499 179.9967 -0.0014 -0.0363 179.9656 0.0376 -179.95 -179.9779 0.0345 -0.0155 179.5667 -179.9997 -0.4174 -179.9799 -0.0235 0.0041 179.9606 -0.0094 -179.9981 179.9779 -0.0107 -0.0307 179.981 179.9819 -0.0063 -0.0011 179.9935 -179.9871 0.0075 -0.0256 179.9913 179.9603 -0.0228 -0.0276 179.9776 179.9892 -0.0056 179.9658 0.0234 0.0079 -179.9345 -0.0028 -179.9878 179.9954 0.0104 0.0153 -179.999 -179.9963 -0.0105 -0.0153 -179.9861 179.9681 -0.0027 -0.0036 -179.9894 179.9393 -0.0465 0.0293 -179.9999 -179.9857 -0.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9751 LenP2D= 32082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.00D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00470 0.01438 0.01587 0.01773 0.01815 0.01849 0.01919 0.01942 0.01963 0.01993 0.01997 0.02003 0.02017 0.02027 0.02057 0.02061 0.02087 0.02107 0.02115 0.02145 0.02159 0.02176 0.02179 0.02189 0.02201 0.02240 0.02272 0.02401 0.02719 0.10014 0.10282 0.12893 0.13364 0.15311 0.15877 0.15973 0.16000 0.16000 0.16000 0.16002 0.16008 0.16056 0.16194 0.16316 0.16998 0.21543 0.22000 0.22076 0.22406 0.22644 0.23352 0.23701 0.24125 0.24201 0.24573 0.24872 0.24990 0.25846 0.29407 0.32386 0.34261 0.34315 0.34584 0.34864 0.34976 0.34985 0.35007 0.35009 0.35045 0.35254 0.35262 0.35282 0.35350 0.35482 0.36953 0.37855 0.38374 0.40410 0.40558 0.40713 0.41053 0.42677 0.42851 0.43685 0.43947 0.44872 0.44970 0.45136 0.45529 0.45682 0.45841 0.46052 0.46745 0.47317 0.48033 0.52421 RFO step: Lambda=-2.81953219D-07. 1 2 3 0.00139950 0.00000102 0.00000000 0.00000071 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.64934 2.76730 2.75199 2.78296 2.66636 2.67022 2.73887 2.72447 2.69633 2.74426 2.67497 2.73711 2.68755 2.71960 2.06953 2.06790 2.74180 2.69741 2.60458 2.07166 2.07202 2.64117 2.65296 2.06824 2.62931 2.07045 2.64875 2.07248 2.71097 2.06665 2.07035 2.68786 2.07031 2.07003 2.09236 2.07819 2.09255 2.05264 2.07610 2.05982 2.14726 2.09482 2.08634 2.10203 2.08053 2.14371 2.05895 2.07845 2.06851 2.13622 2.07405 2.08289 2.12625 2.13833 2.09941 2.04545 2.12090 2.08817 2.07412 2.09234 2.09019 2.10065 2.11590 2.06208 2.10521 2.11516 2.06342 2.10460 1.99845 2.17402 2.11071 2.12047 2.09414 2.06858 2.09890 2.07890 2.10538 2.11260 2.07188 2.09870 2.08880 2.11631 2.07808 2.11655 2.09656 2.07007 2.09911 2.09139 2.09269 2.08505 2.10183 2.09630 1.93995 1.83578 1.94030 1.91726 1.91297 1.91631 3.13747 -0.00321 -1.06892 3.14024 1.06716 3.13811 -0.00344 -0.00293 3.13870 0.00328 -3.13715 -3.13890 0.00386 0.00293 -3.13828 -3.13809 0.00389 0.00057 -3.14003 -3.14106 0.00152 0.00113 -3.14052 -3.14043 0.00111 -0.00084 -3.14130 3.13965 -0.00081 3.14112 0.00078 0.00067 -3.13966 -0.00188 3.14005 3.13925 -0.00199 0.00185 -3.14072 -3.13926 0.00134 -3.13954 0.00118 0.00158 -3.14088 -0.00055 3.14067 3.14069 -0.00128 0.00127 -3.14054 -3.13997 0.00141 -0.00155 3.14080 3.13891 -0.00192 0.00034 -3.14158 -3.14012 0.00115 0.00141 -3.14096 -3.14012 0.00069 3.14101 0.00075 0.00038 -3.13989 -0.00004 -3.14128 3.14031 -0.00093 0.00032 3.14156 -3.14105 0.00019 0.00031 -3.14152 -3.14096 0.00040 -0.00116 3.14078 3.13913 -0.00211 -0.00047 3.14136 3.14078 -0.00058 -0.00001 -0.00018 0.00000 0.00002 -0.00006 -0.00007 0.00006 -0.00006 0.00000 -0.00002 0.00002 -0.00007 0.00005 -0.00004 0.00001 0.00001 0.00008 0.00000 -0.00006 0.00000 0.00000 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00011 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00004 -0.00009 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00010 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-0.00070 -0.00011 0.00029 -0.00126 -0.00149 0.00302 0.00368 0.00306 0.00073 0.00086 0.00086 0.00099 -0.00097 -0.00110 -0.00110 -0.00123 -0.00102 -0.00085 -0.00088 -0.00072 0.00003 0.00002 -0.00010 -0.00011 -0.00016 -0.00028 -0.00003 -0.00016 0.00039 0.00019 0.00051 0.00032 -0.00018 -0.00041 -0.00032 -0.00054 0.00063 0.00096 0.00052 0.00085 -0.00078 -0.00077 -0.00067 -0.00066 -0.00088 -0.00066 -0.00099 -0.00077 0.00028 0.00012 -0.00006 -0.00022 -0.00041 -0.00030 -0.00007 0.00004 0.00033 0.00013 0.00053 0.00033 -0.00010 -0.00002 -0.00030 -0.00022 -0.00045 -0.00025 -0.00032 -0.00012 0.00025 -0.00082 0.00001 -0.00106 0.00009 -0.00002 0.00031 0.00020 -0.00026 -0.00017 -0.00037 -0.00028 -0.00013 0.00001 -0.00021 -0.00007 0.00047 0.00038 0.00151 0.00143 0.00014 0.00000 0.00025 0.00011 2.64934 2.76659 2.75198 2.78304 2.66616 2.66998 2.73909 2.72421 2.69633 2.74420 2.67502 2.73682 2.68773 2.71943 2.06955 2.06795 2.74205 2.69738 2.60438 2.07166 2.07200 2.64111 2.65293 2.06823 2.62933 2.07042 2.64875 2.07245 2.71091 2.06658 2.07035 2.68783 2.07031 2.07002 2.09248 2.07830 2.09247 2.05248 2.07600 2.05984 2.14735 2.09486 2.08643 2.10190 2.08055 2.14362 2.05901 2.07846 2.06831 2.13641 2.07397 2.08306 2.12615 2.13834 2.09954 2.04530 2.12090 2.08826 2.07403 2.09245 2.09024 2.10049 2.11585 2.06171 2.10563 2.11509 2.06313 2.10497 1.99859 2.17367 2.11093 2.12040 2.09411 2.06867 2.09884 2.07899 2.10536 2.11254 2.07190 2.09874 2.08871 2.11626 2.07821 2.11652 2.09652 2.07014 2.09912 2.09147 2.09260 2.08505 2.10192 2.09622 1.93999 1.83604 1.94052 1.91656 1.91287 1.91660 3.13621 -0.00470 -1.06591 -3.13927 1.07021 3.13884 -0.00258 -0.00207 3.13969 0.00231 -3.13825 -3.14000 0.00262 0.00191 -3.13913 -3.13897 0.00317 0.00060 -3.14001 -3.14116 0.00142 0.00097 -3.14081 -3.14046 0.00096 -0.00045 -3.14111 3.14017 -0.00050 3.14093 0.00038 0.00035 -3.14020 -0.00125 3.14102 3.13978 -0.00114 0.00107 -3.14150 -3.13993 0.00069 -3.14042 0.00052 0.00059 3.14153 -0.00027 3.14079 3.14063 -0.00150 0.00086 -3.14084 -3.14004 0.00145 -0.00122 3.14093 3.13943 -0.00160 0.00024 3.14159 -3.14042 0.00093 0.00097 -3.14120 -3.14044 0.00057 3.14126 -0.00007 0.00039 -3.14095 0.00006 -3.14130 3.14063 -0.00073 0.00006 3.14139 -3.14142 -0.00010 0.00018 -3.14151 -3.14117 0.00033 -0.00070 3.14116 3.14064 -0.00068 -0.00033 3.14136 3.14103 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000026 0.006001 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.189471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 12 20 3 4 7 8 10 9 13 6 8 12 7 14 21 22 11 15 11 23 24 16 18 25 17 26 19 27 17 28 29 19 30 31 32 33 34 1.402 1.4644 1.4563 1.4727 1.411 1.413 1.4493 1.4417 1.4268 1.4522 1.4155 1.4484 1.4222 1.4391 1.0951 1.0943 1.4509 1.4274 1.3783 1.0963 1.0965 1.3976 1.4039 1.0945 1.3914 1.0956 1.4017 1.0967 1.4346 1.0936 1.0956 1.4224 1.0956 1.0954 1.1072 1.0997 1.1073 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 3 3 4 2 2 8 2 2 9 6 6 8 5 5 7 2 2 6 3 3 5 4 4 11 3 3 11 9 9 10 1 1 5 4 4 18 6 6 17 9 9 19 12 12 17 14 14 16 13 13 19 15 15 18 1 1 1 32 32 33 1 2 2 2 3 3 3 4 4 4 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 4 7 7 8 10 10 9 13 13 8 12 12 7 14 14 6 21 21 5 22 22 11 15 15 11 23 23 10 24 24 5 16 16 18 25 25 17 26 26 19 27 27 17 28 28 16 29 29 19 30 30 18 31 31 32 33 34 33 34 34 117.6077 118.9518 118.0191 123.0291 120.0243 119.5382 120.4375 119.2054 122.8253 117.9692 119.0864 118.5171 122.3965 118.8345 119.3406 121.8249 122.5171 120.2874 117.1955 121.5184 119.6432 118.8385 119.8824 119.759 120.3586 121.232 118.1483 120.6196 121.1897 118.2254 120.5848 114.5028 124.5622 120.935 121.4938 119.9855 118.5206 120.2582 119.1122 120.6296 121.0433 118.7098 120.2469 119.6794 121.2556 119.065 121.2696 120.1239 118.6065 120.27 119.8277 119.9023 119.4646 120.4262 120.1091 111.1508 105.1827 111.171 109.8507 109.6053 109.7965 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 20 20 12 12 12 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 8 8 2 2 13 13 2 2 9 9 8 8 12 12 6 6 12 12 6 6 8 8 5 5 14 14 5 5 7 7 4 4 15 15 4 4 11 11 3 3 23 23 1 1 5 5 4 4 25 25 6 6 26 26 9 9 27 27 12 12 28 28 13 13 30 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 12 12 20 20 20 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 6 6 6 6 8 8 8 8 12 12 12 12 7 7 7 7 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 5 16 32 33 34 8 10 8 10 9 13 9 13 6 21 6 21 5 22 5 22 11 23 11 23 11 15 11 15 18 25 18 25 7 14 7 14 3 22 3 22 1 16 1 16 2 21 2 21 17 26 17 26 10 24 10 24 19 27 19 27 9 24 9 24 17 28 17 28 19 30 19 30 16 29 16 29 18 31 18 31 14 29 14 29 15 31 15 179.764 -0.1841 -61.2447 -180.0777 61.1435 179.8004 -0.1973 -0.1678 179.8345 0.1879 -179.7456 -179.8455 0.2209 0.1676 -179.8103 -179.7992 0.2229 0.0328 -179.9103 -179.9695 0.0873 0.0645 -179.9387 -179.9332 0.0636 -0.048 -179.9833 179.8888 -0.0466 179.9727 0.0449 0.0384 -179.8894 -0.1078 179.9119 179.8661 -0.1143 0.1062 -179.9502 -179.8666 0.077 -179.8823 0.0678 0.0906 180.0408 -0.0315 179.9471 179.9484 -0.0731 0.0727 -179.9396 -179.907 0.0806 -0.0888 179.9547 179.8462 -0.1103 0.0193 180.0009 -179.9157 0.0658 0.081 -179.9636 -179.9158 0.0396 179.9666 0.0427 0.0217 -179.9022 -0.002 -179.982 179.9267 -0.0532 0.0185 179.9981 -179.969 0.0107 0.0178 -179.9957 -179.9635 0.0231 -0.0667 179.9533 179.8589 -0.1211 -0.0266 179.9867 179.9533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,17,15,14,13,16,11,10,7,8,9,6,3,4,2,5,12,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s3s5;s4;s3;s9s10;s1s5;s4;s6;s9;s12;s14s16;s13;s15s18;s1;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.121015 0.000000 4.257372 1.416531 0.000000 6.523715 1.441006 2.464416 0.000000 2.416595 2.864614 2.451636 4.305033 0.000000 3.688198 2.483215 2.820413 3.820551 1.406552 0.000000 4.843430 1.418612 2.412765 2.526979 2.427125 1.408066 0.000000 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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 H 1S 2S 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 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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 1.13215 0.85961 0.92966 0.88735 1.30837 1.08076 1.10183 0.42515 0.23629 0.31761 1.17427 0.81366 0.75082 0.44845 0.92580 0.92900 0.78179 -0.11171 -0.15281 0.21110 1.17425 0.81370 0.75663 0.39066 0.94433 0.93352 0.77963 -0.16147 -0.34017 0.19991 1.17428 0.81371 0.75241 0.43921 0.92279 0.92801 0.78458 -0.11929 -0.10708 0.21056 1.17422 0.81364 0.75478 0.40690 0.93358 0.94087 0.79721 -0.04377 -0.18560 0.21337 1.17426 0.81369 0.75707 0.39176 0.94097 0.93164 0.78193 -0.16931 -0.30767 0.19571 1.17430 0.81382 0.74420 0.60700 0.92386 0.94072 0.76645 0.18384 0.24618 0.25052 1.17430 0.81381 0.74516 0.61529 0.92796 0.94741 0.76175 0.17686 0.25109 0.24770 1.17426 0.81375 0.75946 0.38152 0.93985 0.93526 0.77937 -0.16657 -0.27420 0.19956 1.17432 0.81391 0.74974 0.56637 0.93943 0.93954 0.76036 0.17806 0.16345 0.24811 1.17432 0.81392 0.74947 0.56529 0.94188 0.93568 0.76140 0.20633 0.11316 0.24994 1.17433 0.81381 0.76948 0.28879 0.93611 0.81485 0.82234 -0.03176 0.00275 0.19536 1.17434 0.81397 0.75106 0.54230 0.93187 0.93592 0.76120 0.07627 0.15435 0.24255 1.17432 0.81397 0.74983 0.55746 0.92938 0.93656 0.77205 0.13302 0.18312 0.24942 1.17434 0.81396 0.75215 0.55093 0.92720 0.94370 0.76202 0.08401 0.18783 0.24783 1.17432 0.81401 0.75120 0.53639 0.94593 0.92334 0.77752 0.19423 0.03867 0.25275 1.17436 0.81409 0.75425 0.51191 0.93511 0.93666 0.75826 0.02597 0.06271 0.24469 1.17436 0.81406 0.75389 0.51697 0.92813 0.94223 0.76050 0.02321 0.10791 0.24334 1.17436 0.81409 0.75454 0.52134 0.94879 0.92731 0.75751 0.15190 -0.03816 0.23830 1.17431 0.81431 0.74817 0.67253 0.96268 0.91980 0.77821 0.18804 0.18105 0.09959 0.52170 0.24298 0.51708 0.21583 0.52041 0.23242 0.51983 0.23936 0.52303 0.24952 0.52043 0.23154 0.52018 0.23567 0.51668 0.23035 0.52028 0.24603 0.52040 0.24594 0.52093 0.24368 0.51893 0.25934 0.51733 0.24691 0.51890 0.25795 0.0895 -0.0295 -1.6746 1.6772 -99.1990 -99.4169 -122.7668 0.2588 6.8530 2.1158 7.9285 7.7107 -15.6392 0.2588 6.8530 2.1158 25.7843 4.1380 5.8762 2.1354 2.6458 -30.8749 -5.2278 -2.7939 -4.8250 -16.7518 -6056.4876 -1487.2424 -195.8214 -43.8009 94.6920 -16.1768 -10.9138 -17.4694 -2.3286 -1227.8101 -1263.0828 -339.5697 47.2479 18.8098 5.3907 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 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,17,15,14,13,16,11,10,7,8,9,6,3,4,2,5,12,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s3s5;s4;s3;s9s10;s1s5;s4;s6;s9;s12;s14s16;s13;s15s18;s1;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.099009 0.000000 4.202361 1.456292 0.000000 6.528216 1.472681 2.523077 0.000000 2.397453 2.882208 2.468120 4.354200 0.000000 3.731882 2.484123 2.860900 3.846237 1.452198 0.000000 4.871896 1.410978 2.458087 2.534729 2.474595 1.422190 0.000000 2.789431 2.485294 1.413019 3.818759 1.415531 2.472086 2.826239 0.000000 7.083091 2.513837 2.881161 1.441728 5.185546 4.997247 3.825554 4.294096 0.000000 5.083004 2.510487 1.449349 2.883850 3.790736 4.310242 3.783186 2.484395 2.464956 0.000000 6.433439 2.883312 2.464106 2.503608 4.931670 5.158838 4.292739 3.746748 1.450900 1.378282 0.000000 1.401970 4.330059 3.805164 5.802358 1.448414 2.493027 3.788099 2.509702 6.604825 4.993949 6.235691 0.000000 7.606243 2.546130 3.850477 1.426839 5.290330 4.437436 3.015262 5.029115 2.458456 4.309080 3.790985 6.704339 0.000000 4.248170 3.802833 4.299892 5.035030 2.495629 1.439149 2.500475 3.782165 6.298729 5.749237 6.572279 2.848945 5.340762 0.000000 8.510012 3.821493 4.308456 2.481731 6.587359 6.288432 5.014718 5.721295 1.427406 3.760483 2.497204 8.016337 2.819486 7.515114 0.000000 2.478333 5.166003 4.944475 6.613146 2.476415 2.861246 4.283217 3.780061 7.597224 6.241742 7.408062 1.397645 7.298168 2.462943 8.969470 0.000000 3.767442 4.938712 5.131218 6.275048 2.852556 2.454600 3.763295 4.267744 7.451713 6.547968 7.539928 2.448880 6.694796 1.391371 8.734920 1.434583 0.000000 8.929280 3.831501 4.991940 2.469748 6.653032 5.840852 4.418758 6.272895 2.837429 5.143399 4.288308 8.080144 1.403887 6.722248 2.439065 8.701153 8.086091 0.000000 9.336250 4.338592 5.182706 2.866275 7.218118 6.647408 5.260416 6.570313 2.462851 4.927140 3.785660 8.666522 2.450936 7.703755 1.401659 9.460599 9.018449 1.422353 0.000000 1.464390 6.536243 5.666257 7.977846 3.745779 4.943682 6.197476 4.253509 8.546545 6.503089 7.865962 2.452095 9.019245 5.149192 9.973189 2.877221 4.311241 10.359632 10.796207 0.000000 5.834394 2.179184 3.462279 2.781072 3.453412 2.155371 1.095147 3.920987 4.208947 4.683032 4.967613 4.646115 2.700764 2.693112 5.181783 4.894075 4.077899 4.051068 5.129986 7.093404 0.000000 2.426401 3.477183 2.173387 4.694510 2.166904 3.461381 3.920522 1.094284 4.920597 2.705010 4.079021 2.732198 5.988454 4.658987 6.322472 4.122915 4.905375 7.164153 7.312507 3.808765 5.015228 0.000000 4.864670 3.492212 2.191247 3.980039 4.107079 4.925305 4.646731 2.694135 3.463817 1.096275 2.154222 5.081775 5.405345 6.338962 4.649523 6.427115 6.954788 6.212642 5.901356 6.191899 5.621980 2.450532 0.000000 7.198186 3.979628 3.462666 3.483583 5.906086 6.229399 5.389203 4.636362 2.193654 2.154014 1.096466 7.145940 4.650357 7.651246 2.703966 8.374061 8.582914 4.899346 4.102177 8.589766 6.048289 4.782867 2.494552 0.000000 7.545975 2.787223 4.229422 2.189671 5.157823 4.062820 2.702807 5.195408 3.457843 4.979308 4.686410 6.490343 1.094464 4.711893 3.913646 6.883861 6.099671 2.153145 3.432812 8.895806 2.023411 6.237754 6.060637 5.622441 0.000000 5.343577 4.141724 4.936846 5.147967 3.484965 2.192223 2.733718 4.660327 6.519931 6.365698 7.014766 3.944576 5.153248 1.095634 7.605536 3.458788 2.165567 6.466357 7.592633 6.222088 2.464793 5.614081 7.074734 8.110251 4.345586 0.000000 9.066492 4.690054 4.921478 3.468073 7.318341 7.174136 5.968572 6.308921 2.178130 4.077476 2.703142 8.712986 3.916147 8.458666 1.096707 9.755375 9.628734 3.438022 2.171655 10.516448 6.221785 6.762108 4.779767 2.445416 5.010349 8.615996 0.000000 2.769141 6.239936 5.929698 7.694411 3.476027 3.954448 5.376555 4.681070 8.644816 7.164888 8.382732 2.176135 8.391625 3.439106 10.029374 1.093623 2.185950 9.794697 10.547052 2.570439 5.965260 4.845820 7.244129 9.313995 7.965243 4.343419 10.790778 0.000000 4.653593 5.916338 6.203311 7.190831 3.947976 3.450916 4.656524 5.363270 8.427015 7.629094 8.589221 3.429909 7.472096 2.160156 9.668385 2.182512 1.095580 8.837203 9.856736 4.949572 4.786449 5.982012 8.050081 9.643261 6.769708 2.499426 10.596623 2.490429 0.000000 9.768625 4.712256 5.969334 3.457600 7.433421 6.475375 5.069936 7.191240 3.932989 6.214990 5.383869 8.827959 2.168221 7.183059 3.431339 9.323633 8.571087 1.095562 2.185639 11.172792 4.494191 8.129271 7.291796 5.977220 2.471417 6.769296 4.344115 10.411120 9.224886 0.000000 10.418902 5.434004 6.249202 3.961670 8.313245 7.729487 6.333601 7.645547 3.456548 5.895278 4.667998 9.761644 3.441785 8.754732 2.172491 10.550839 10.083315 2.187744 1.095414 11.880420 6.142140 8.358314 6.817203 4.797158 4.331507 8.593118 2.508852 11.638431 10.900294 2.518029 0.000000 2.130841 6.925003 6.160652 8.373460 4.115270 5.169028 6.471195 4.771943 9.016673 7.067504 8.407615 2.773739 9.344551 5.195551 10.437025 2.866459 4.235147 10.700630 11.202829 1.107229 7.299086 4.433186 6.814038 9.163406 9.152023 6.223254 11.018954 2.369113 4.741167 11.471420 12.289406 0.000000 2.048753 7.070401 6.025992 8.460564 4.445422 5.764928 6.919146 4.647756 8.865021 6.646794 8.025067 3.328225 9.602751 6.130014 10.277472 3.948476 5.376923 10.897408 11.208132 1.099732 7.881058 3.963649 6.159720 8.633737 9.584896 7.217051 10.719650 3.664571 6.045960 11.770189 12.274216 1.806191 0.000000 2.131171 6.931076 6.165922 8.381351 4.117586 5.171618 6.475673 4.775541 9.024657 7.072999 8.414302 2.773379 9.353811 5.195967 10.446210 2.863003 4.232909 10.710933 11.213051 1.107332 7.303185 4.436057 6.818371 9.169932 9.161427 6.223783 11.028029 2.362780 4.737379 11.482415 12.300199 1.809676 1.805676 0.000000 0.8888821 0.1859434 0.1539309 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9638 LenP2D= 31572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.17D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.305062577226 -806.398470146184 -0.093407568957 -806.535698005904 -0.137227859720 -806.535122263146 0.000575742758 -806.558598178618 -0.023475915472 -806.560818562054 -0.002220383436 -806.560964031658 -0.000145469604 -806.560987769923 -0.000023738265 -806.560989914086 -0.000002144164 -806.561103949980 -0.000114035894 -806.561104179942 -0.000000229962 -806.561104303590 -0.000000123648 -806.561104462160 -0.000000158569 -806.561104482633 -0.000000020474 -806.561104483118 -0.000000000485 -806.561104483196 -0.000000000078 -806.561104483205 -0.000000000010 -806.561104483182 0.000000000024 -806.561104483 18 8.037806188410e+02 -4.636048655858e+03 1.645515836282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 4160749568 MDV= 3819797136 LenX= 3819797136 LenY= 3819744711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52064084e-02 -1.15995959e-02 -6.58834125e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003862304 -0.024978811 0.027621336 -0.014456872 0.030795939 -0.001660867 -0.028642705 -0.002388390 0.000673286 0.010069520 0.015128194 -0.001439550 0.004504117 -0.027527850 0.001831274 0.017558587 0.016002337 -0.001053824 0.018976075 -0.001077727 -0.000457002 0.003300877 -0.008416278 0.000059830 0.013284905 0.009940698 -0.001034792 0.036510674 -0.028997671 0.000942146 -0.033233244 -0.034899327 0.003360622 -0.023575821 0.026357626 -0.004098441 -0.003576757 0.008776210 -0.000492983 -0.015526123 0.021067659 -0.001250374 0.015698311 0.000919733 -0.000578099 -0.009458903 -0.019456443 0.001511796 0.015838778 0.023553472 -0.001175057 -0.011904966 0.017988352 -0.000906152 0.015992880 -0.015996467 0.000637938 -0.004957802 -0.009640427 -0.012909305 0.002145079 0.004351051 -0.000214051 -0.002494370 -0.002676982 0.001423110 -0.004870594 -0.003190340 0.000490872 0.005254688 -0.002551289 0.000049105 -0.005853361 0.003465604 -0.000080703 0.004374672 0.003962083 -0.000488014 -0.000288921 -0.006384890 0.000475238 -0.005248549 -0.004345963 0.000816069 -0.003421648 0.005152585 -0.000118494 0.001931355 0.005984937 -0.000485931 0.006810890 -0.000091908 -0.000165876 -0.005462368 0.003998935 -0.007416707 -0.001807771 -0.004346979 0.003636025 0.006391672 -0.000477674 -0.007502425 0.036510674 0.012430923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.588044512748 -806.588069242163 -0.000024729415 -806.588068928423 0.000000313740 -806.588069402527 -0.000000474104 -806.588069471879 -0.000000069352 -806.588069488680 -0.000000016801 -806.588069489425 -0.000000000745 -806.588069489459 -0.000000000035 -806.588069489510 -0.000000000051 -806.588069490 9 8.024317289368e+02 -4.582764098331e+03 1.619794350076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 4160749568 MDV= 3819797136 LenX= 3819797136 LenY= 3819744711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797530 -9.966369 -9.954811 -9.917225 -9.916936 -9.916094 -9.914982 -9.914698 -9.913770 -9.907722 -9.905766 -9.905361 -9.905028 -9.904437 -9.904243 -9.903665 -9.903243 -9.902794 -9.900834 -9.898906 -0.973250 -0.802629 -0.782941 -0.752650 -0.723332 -0.708472 -0.690250 -0.678327 -0.653864 -0.645522 -0.629606 -0.580906 -0.567647 -0.552462 -0.531219 -0.526150 -0.498690 -0.477128 -0.465041 -0.448122 -0.440624 -0.430771 -0.416771 -0.411958 -0.404025 -0.394259 -0.382906 -0.378813 -0.371848 -0.369875 -0.361268 -0.355892 -0.344114 -0.341107 -0.335234 -0.318370 -0.311601 -0.306260 -0.292255 -0.287754 -0.287257 -0.276747 -0.266645 -0.250339 -0.233627 -0.209406 -0.198712 -0.171255 -0.081900 -0.063307 -0.035023 -0.018272 0.001947 0.023547 0.039284 0.065668 0.086797 0.093450 0.099627 0.110905 0.117549 0.120671 0.125750 0.133023 0.134689 0.143270 0.146316 0.152626 0.158120 0.165184 0.166171 0.184154 0.188994 0.200893 0.205117 0.217270 0.221134 0.224718 0.227227 0.233643 0.241205 0.242992 0.252438 0.259280 0.260556 0.269293 0.278788 0.280002 0.290668 0.293073 0.298148 0.305694 0.310274 0.319917 0.327202 0.332556 0.339709 0.342903 0.343710 0.352769 0.355826 0.358342 0.363339 0.372039 0.373078 0.374021 0.379186 0.386365 0.388644 0.392089 0.396664 0.407853 0.408367 0.410703 0.413959 0.420786 0.429021 0.432943 0.436974 0.444585 0.465285 0.468834 0.478581 0.494093 0.496183 0.500649 0.501987 0.524750 0.541138 0.543918 0.554646 0.576385 0.577289 0.579923 0.606413 0.609191 0.614654 0.625305 0.633109 0.648908 0.670715 0.679956 0.694627 0.715842 0.736259 0.739014 0.780333 0.791874 0.801731 0.827746 0.832601 0.848929 0.869720 0.892302 0.907868 0.936749 0.948497 0.961037 0.969444 0.980553 0.996322 1.009108 1.011078 1.012765 1.033649 1.041374 1.053344 1.058995 1.101816 1.118789 1.132284 1.147859 1.170766 1.180494 1.199975 1.206351 1.230701 1.251551 1.254146 1.286441 1.317839 1.334549 1.416085 1.419614 1.444506 1.466407 1.509894 1.788191 22.244014 22.427509 22.483253 22.508062 22.535364 22.576831 22.580392 22.606684 22.638116 22.646057 22.682468 22.693196 22.726941 22.753412 22.770411 22.774686 22.792014 22.801056 22.823776 41.555600 29.116444 15.955334 15.958299 15.953521 15.952992 15.953263 15.952180 15.953519 15.953152 15.955664 15.955257 15.955561 15.954440 15.954155 15.954469 15.953346 15.954290 15.952512 15.952603 15.954271 2.538368 1.483716 1.509860 1.522630 1.553157 1.598860 1.641951 1.640084 1.651468 1.683263 1.656157 1.503810 1.533790 1.437713 1.568422 1.463710 1.508101 1.357358 1.157362 1.492638 1.345171 1.370451 1.165061 1.310875 1.265766 1.393958 1.281474 1.350359 1.351542 1.424219 0.911810 1.405527 1.362683 0.991468 1.409688 1.508953 1.501118 1.127184 1.632382 1.231667 1.699881 1.796712 1.140278 1.187517 1.223449 1.463212 1.228931 1.386839 1.424072 1.401549 1.461866 1.523563 1.482567 1.551693 1.931828 1.671181 1.163342 1.221782 1.271631 1.249438 1.222170 1.806548 1.186810 1.122930 1.211084 1.155334 1.189536 1.391386 1.742927 1.215627 1.636996 1.686905 1.527367 1.405091 1.171013 1.238293 1.413080 1.377943 1.129911 1.158272 1.264323 1.172202 1.423314 1.619610 1.269356 1.337431 1.324652 1.295688 1.624164 1.418701 1.990536 1.362780 1.850137 1.459607 1.562365 1.878251 1.680460 1.391839 1.869921 1.676533 1.435846 1.918979 1.479187 1.470799 1.767192 2.094576 1.713707 1.933818 1.504053 1.918370 1.497593 2.047402 2.092361 1.470882 1.939980 2.212885 2.275078 2.244179 1.516960 2.154585 1.928839 1.536389 2.320731 1.979047 1.526305 1.519767 2.256262 2.262779 2.254587 1.559783 2.478464 2.685016 1.558911 2.370561 2.274567 1.553470 2.150715 2.280423 2.956610 2.558661 2.859634 2.981105 2.911718 3.138868 2.344910 2.285353 2.506485 2.203486 2.764038 2.300627 2.627034 2.271634 2.618543 2.477024 2.494175 2.861991 2.977294 2.872145 2.983278 2.811279 2.885709 2.924522 2.726312 2.929636 2.895318 2.496951 2.596173 2.993556 2.786733 2.901283 2.723796 2.723230 2.913409 2.690799 2.749274 3.038215 2.991645 2.956900 2.927548 2.914220 2.861601 3.112678 2.902348 2.897749 2.876349 2.923391 2.898522 5.399040 57.412607 57.408522 57.407781 57.390862 57.405789 57.402922 57.402454 57.406762 57.411834 57.407604 57.402834 57.404355 57.406692 57.399975 57.399256 57.390575 57.380470 57.398343 57.378790 105.841661 8.024317289368D+02 PT6820.400S 2017-05-11T09:55:13.000+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 O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278772 0.229626 0.509001 0.200835 0.194805 0.489949 -0.650905 -0.661333 0.457744 -0.533299 -0.511399 0.213947 -0.383836 -0.499124 -0.443962 -0.408379 -0.218012 -0.264610 -0.249984 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0.244623 0.487588 0.193557 0.169070 0.502378 -0.642212 -0.654997 0.421187 -0.499700 -0.476015 0.198520 -0.368574 -0.485646 -0.435036 -0.397162 -0.238606 -0.260965 -0.249713 -0.531917 0.230860 0.279318 0.242636 0.233400 0.223674 0.242575 0.238778 0.239107 0.222954 0.226795 0.228387 0.223434 0.244076 0.223238 0.00000 -7.72499752e-01 -6.25566837e-02 -3.51953155e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9635 -0.1590 -0.0895 1.9720 -84.3219 -101.0595 -124.3848 4.0123 2.3419 0.1326 18.9335 2.1959 -21.1294 4.0123 2.3419 0.1326 -100.8259 15.7037 35.7353 -3.8620 -26.2652 5.5933 -15.8802 1.0448 10.0982 -1.6555 -5986.2440 -1510.5764 -175.6939 63.1093 -96.6056 -113.1383 -5.5582 -212.0037 -2.0472 -1287.8865 -1357.3664 -344.6881 9.4902 -51.7119 -33.1288 0 -806.5880695 6.107E-9 5.178E-5 14.0765693,1.6326261,-15.7091954,2.9830376,1.7411453,0.098609 C01 [X(C19H14O1)] -0.7724998 -0.0625567 -0.0351953 @ -0.000174764 -0.000049207 -0.000032602 -0.000074227 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-0.000039884 0.000003918 0.000010242 0.000018343 0.000010424 -0.000006207 0.000001583 -0.000000114 0.000001645 0.000004081 -0.000014362 0.000005086 0.000025040 -0.000028890 -0.000022650 0.000044173 -0.000005018 0.000006105 0.000016510 244.20269999999988 AuxInfo=1/0/N:20,19,18,17,15,14,13,16,11,10,7,8,9,6,3,4,2,5,12,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s3s5;s4;s3;s9s10;s1s5;s4;s6;s9;s12;s14s16;s13;s15s18;s1;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000044295 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:20,19,18,17,15,14,13,16,11,10,7,8,9,6,3,4,2,5,12,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s3s5;s4;s3;s9s10;s1s5;s4;s6;s9;s12;s14s16;s13;s15s18;s1;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19846.inp" -scrdir="/scratch/" chk=000044295-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 000044295 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000261 0.000066 0.029078 0.008781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.338030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1353.9499216140 228 536 228 68 68 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 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,17,15,14,13,16,11,10,7,8,9,6,3,4,2,5,12,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s3s5;s4;s3;s9s10;s1s5;s4;s6;s9;s12;s14s16;s13;s15s18;s1;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.099008 0.000000 4.202361 1.456292 0.000000 6.528216 1.472682 2.523078 0.000000 2.397453 2.882208 2.468120 4.354200 0.000000 3.731881 2.484123 2.860900 3.846237 1.452198 0.000000 4.871896 1.410979 2.458088 2.534730 2.474595 1.422190 0.000000 2.789431 2.485294 1.413019 3.818760 1.415531 2.472086 2.826239 0.000000 7.083091 2.513837 2.881161 1.441729 5.185546 4.997248 3.825555 4.294096 0.000000 5.083004 2.510487 1.449349 2.883851 3.790736 4.310241 3.783187 2.484395 2.464956 0.000000 6.433440 2.883312 2.464106 2.503608 4.931670 5.158838 4.292739 3.746749 1.450899 1.378282 0.000000 1.401969 4.330058 3.805164 5.802359 1.448414 2.493027 3.788099 2.509701 6.604824 4.993949 6.235691 0.000000 7.606243 2.546130 3.850477 1.426838 5.290330 4.437436 3.015262 5.029115 2.458456 4.309080 3.790984 6.704339 0.000000 4.248170 3.802833 4.299892 5.035030 2.495629 1.439150 2.500474 3.782165 6.298730 5.749237 6.572280 2.848945 5.340762 0.000000 8.510011 3.821493 4.308456 2.481730 6.587358 6.288431 5.014718 5.721295 1.427405 3.760483 2.497204 8.016336 2.819486 7.515113 0.000000 2.478332 5.166003 4.944475 6.613146 2.476415 2.861247 4.283218 3.780061 7.597224 6.241742 7.408062 1.397645 7.298168 2.462943 8.969470 0.000000 3.767442 4.938712 5.131219 6.275048 2.852557 2.454601 3.763296 4.267745 7.451713 6.547968 7.539929 2.448881 6.694796 1.391372 8.734920 1.434583 0.000000 8.929280 3.831502 4.991940 2.469747 6.653032 5.840852 4.418757 6.272895 2.837430 5.143400 4.288308 8.080144 1.403887 6.722247 2.439066 8.701153 8.086091 0.000000 9.336250 4.338593 5.182707 2.866275 7.218118 6.647409 5.260417 6.570313 2.462852 4.927141 3.785660 8.666522 2.450936 7.703756 1.401660 9.460599 9.018450 1.422354 0.000000 1.464390 6.536243 5.666258 7.977847 3.745780 4.943682 6.197476 4.253509 8.546545 6.503089 7.865962 2.452096 9.019245 5.149193 9.973189 2.877221 4.311241 10.359632 10.796207 0.000000 5.834393 2.179185 3.462279 2.781072 3.453412 2.155371 1.095147 3.920988 4.208948 4.683032 4.967613 4.646115 2.700764 2.693111 5.181783 4.894075 4.077899 4.051067 5.129987 7.093404 0.000000 2.426400 3.477183 2.173388 4.694511 2.166904 3.461381 3.920522 1.094284 4.920597 2.705011 4.079022 2.732198 5.988454 4.658987 6.322472 4.122915 4.905375 7.164153 7.312508 3.808764 5.015228 0.000000 4.864670 3.492212 2.191246 3.980040 4.107078 4.925304 4.646731 2.694135 3.463816 1.096275 2.154222 5.081775 5.405345 6.338962 4.649522 6.427115 6.954789 6.212642 5.901356 6.191899 5.621979 2.450533 0.000000 7.198186 3.979628 3.462666 3.483583 5.906086 6.229399 5.389203 4.636362 2.193654 2.154014 1.096466 7.145939 4.650356 7.651246 2.703965 8.374061 8.582915 4.899346 4.102177 8.589766 6.048289 4.782867 2.494552 0.000000 7.545974 2.787223 4.229422 2.189670 5.157822 4.062820 2.702806 5.195408 3.457843 4.979308 4.686410 6.490342 1.094464 4.711892 3.913646 6.883860 6.099670 2.153145 3.432813 8.895806 2.023411 6.237753 6.060637 5.622441 0.000000 5.343576 4.141724 4.936846 5.147967 3.484965 2.192223 2.733718 4.660326 6.519932 6.365698 7.014766 3.944576 5.153248 1.095633 7.605536 3.458787 2.165567 6.466357 7.592634 6.222088 2.464793 5.614080 7.074734 8.110251 4.345586 0.000000 9.066492 4.690055 4.921478 3.468073 7.318341 7.174136 5.968573 6.308922 2.178130 4.077476 2.703142 8.712986 3.916147 8.458666 1.096707 9.755375 9.628734 3.438023 2.171655 10.516449 6.221785 6.762109 4.779767 2.445416 5.010349 8.615997 0.000000 2.769141 6.239936 5.929698 7.694411 3.476028 3.954448 5.376556 4.681070 8.644816 7.164888 8.382733 2.176135 8.391625 3.439106 10.029374 1.093623 2.185950 9.794697 10.547053 2.570440 5.965259 4.845820 7.244129 9.313996 7.965243 4.343418 10.790779 0.000000 4.653592 5.916338 6.203312 7.190831 3.947976 3.450917 4.656524 5.363270 8.427015 7.629094 8.589221 3.429909 7.472096 2.160156 9.668385 2.182512 1.095580 8.837202 9.856737 4.949572 4.786448 5.982012 8.050081 9.643261 6.769708 2.499426 10.596623 2.490429 0.000000 9.768625 4.712256 5.969334 3.457599 7.433421 6.475375 5.069936 7.191240 3.932990 6.214990 5.383869 8.827959 2.168221 7.183058 3.431339 9.323633 8.571087 1.095562 2.185639 11.172792 4.494191 8.129271 7.291795 5.977220 2.471417 6.769296 4.344115 10.411120 9.224885 0.000000 10.418901 5.434004 6.249202 3.961669 8.313244 7.729487 6.333600 7.645547 3.456548 5.895278 4.667998 9.761644 3.441785 8.754732 2.172491 10.550839 10.083315 2.187744 1.095413 11.880420 6.142140 8.358314 6.817203 4.797157 4.331507 8.593118 2.508851 11.638431 10.900293 2.518029 0.000000 2.130841 6.925003 6.160652 8.373460 4.115270 5.169028 6.471195 4.771942 9.016673 7.067504 8.407615 2.773739 9.344551 5.195551 10.437024 2.866459 4.235147 10.700630 11.202830 1.107229 7.299086 4.433185 6.814038 9.163406 9.152023 6.223254 11.018954 2.369113 4.741168 11.471420 12.289405 0.000000 2.048753 7.070401 6.025992 8.460564 4.445422 5.764928 6.919146 4.647756 8.865020 6.646794 8.025067 3.328225 9.602751 6.130014 10.277472 3.948475 5.376923 10.897407 11.208132 1.099732 7.881058 3.963648 6.159720 8.633737 9.584896 7.217050 10.719650 3.664571 6.045960 11.770188 12.274216 1.806191 0.000000 2.131171 6.931076 6.165922 8.381352 4.117586 5.171618 6.475673 4.775541 9.024657 7.072999 8.414302 2.773379 9.353811 5.195967 10.446210 2.863003 4.232909 10.710933 11.213052 1.107332 7.303185 4.436056 6.818371 9.169932 9.161427 6.223783 11.028029 2.362781 4.737380 11.482415 12.300199 1.809676 1.805676 0.000000 C19H14O 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 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,17,15,14,13,16,11,10,7,8,9,6,3,4,2,5,12,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s3s5;s4;s3;s9s10;s1s5;s4;s6;s9;s12;s14s16;s13;s15s18;s1;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8888820 0.1859434 0.1539309 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9638 LenP2D= 31572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.17D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.353272600395 -806.438686760225 -0.085414159830 -806.551191115390 -0.112504355165 -806.558977445538 -0.007786330148 -806.585687318642 -0.026709873104 -806.587840536902 -0.002153218260 -806.587952950347 -0.000112413445 -806.587992809670 -0.000039859323 -806.587995021503 -0.000002211833 -806.588081986206 -0.000086964703 -806.588082005217 -0.000000019011 -806.588082295261 -0.000000290043 -806.588082412964 -0.000000117703 -806.588082430871 -0.000000017907 -806.588082431381 -0.000000000510 -806.588082431409 -0.000000000029 -806.588082431414 -0.000000000005 -806.588082431464 -0.000000000050 -806.588082431 18 8.024316415211e+02 -4.582763966669e+03 1.619794321103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 4160749568 MDV= 3819796760 LenX= 3819796760 LenY= 3819744335 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789228. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.43D+03 2.07D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.13D+02 2.12D+00. 102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.84D+00 1.48D-01. 102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 5.67D-04 2.13D-03. 83 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 7.89D-08 3.03D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 7.51D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 3.17D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.873 -11.018 230.098 0.109 0.085 83.532 824.736 -29.880 538.941 0.309 0.286 127.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1931.500S 2017-05-11T09:59:37.000+02:00 -18.79753 -9.96638 -9.95481 -9.91723 -9.91693 -9.91610 -9.91499 -9.91469 -9.91377 -9.90772 -9.90577 -9.90536 -9.90503 -9.90443 -9.90424 -9.90367 -9.90324 -9.90280 -9.90084 -9.89891 -0.97325 -0.80263 -0.78294 -0.75265 -0.72333 -0.70847 -0.69025 -0.67833 -0.65386 -0.64552 -0.62960 -0.58091 -0.56765 -0.55246 -0.53122 -0.52615 -0.49869 -0.47713 -0.46504 -0.44812 -0.44062 -0.43077 -0.41677 -0.41196 -0.40402 -0.39426 -0.38290 -0.37881 -0.37185 -0.36988 -0.36127 -0.35589 -0.34411 -0.34111 -0.33523 -0.31837 -0.31160 -0.30626 -0.29225 -0.28775 -0.28726 -0.27675 -0.26664 -0.25034 -0.23362 -0.20940 -0.19871 -0.17125 -0.08190 -0.06330 -0.03502 -0.01827 0.00195 0.02355 0.03928 0.06567 0.08679 0.09345 0.09963 0.11091 0.11755 0.12067 0.12575 0.13302 0.13469 0.14327 0.14632 0.15263 0.15812 0.16518 0.16617 0.18415 0.18899 0.20090 0.20512 0.21729 0.22114 0.22472 0.22721 0.23365 0.24121 0.24300 0.25244 0.25928 0.26060 0.26929 0.27877 0.28004 0.29067 0.29309 0.29815 0.30573 0.31027 0.31993 0.32720 0.33255 0.33970 0.34292 0.34371 0.35278 0.35584 0.35834 0.36333 0.37207 0.37308 0.37402 0.37918 0.38636 0.38866 0.39208 0.39666 0.40785 0.40836 0.41072 0.41395 0.42078 0.42902 0.43292 0.43699 0.44457 0.46526 0.46883 0.47858 0.49409 0.49618 0.50063 0.50198 0.52474 0.54112 0.54393 0.55462 0.57638 0.57727 0.57990 0.60641 0.60918 0.61464 0.62530 0.63310 0.64890 0.67071 0.67994 0.69462 0.71584 0.73625 0.73900 0.78033 0.79187 0.80173 0.82775 0.83261 0.84891 0.86972 0.89230 0.90788 0.93675 0.94851 0.96104 0.96945 0.98056 0.99634 1.00913 1.01109 1.01278 1.03366 1.04137 1.05334 1.05898 1.10184 1.11886 1.13231 1.14790 1.17081 1.18051 1.19999 1.20638 1.23073 1.25156 1.25417 1.28644 1.31785 1.33459 1.41609 1.41961 1.44450 1.46641 1.50989 1.78818 22.24401 22.42751 22.48325 22.50807 22.53536 22.57683 22.58039 22.60668 22.63812 22.64606 22.68247 22.69320 22.72694 22.75341 22.77041 22.77469 22.79201 22.80106 22.82378 41.55559 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 O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.275579 0.244455 0.487478 0.193622 0.168896 0.502451 -0.642051 -0.654945 0.421394 -0.499731 -0.476030 0.198387 -0.368563 -0.485646 -0.435114 -0.397084 -0.238609 -0.260968 -0.249716 -0.531878 0.230838 0.279298 0.242630 0.233418 0.223680 0.242566 0.238784 0.239136 0.222966 0.226789 0.228387 0.223431 0.244077 0.223232 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 O C C C C C C C C C C C C C C C C C C C -0.275579 0.244455 0.487478 0.193622 0.168896 0.502451 -0.411213 -0.375647 0.421394 -0.257101 -0.242612 0.198387 -0.144883 -0.243080 -0.196330 -0.157948 -0.015643 -0.034179 -0.021330 0.158863 0.00000 -7.75557445e-01 -1.64557691e-02 7.14208538e-03 4.10872664e+02 -1.10177618e+01 2.30098212e+02 1.08820765e-01 8.53512139e-02 8.35323162e+01 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