Gaussian 09 GINC-KIMIK2020 CBGUSER 000145726 EM64L-G09RevD.01 21-Jul-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 244.15809999999988 0 1 AuxInfo=1/0/N:17,18,12,14,13,16,11,9,7,6,19,10,15,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;s5;s1s6;s5;s2s6s9;s7;s6;s7;s8;s3s11;s13;s12;s14s17;s4s15s16;s9;s11;s13;s12;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13356.inp" -scrdir="/scratch/" chk=000145726.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145726 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 (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 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 8 10 15 28 19 29 7 9 8 10 12 11 13 14 10 20 15 21 17 23 16 22 18 24 19 19 25 18 26 27 1.3865 1.3718 1.2232 1.3621 0.9707 1.3621 0.9708 1.4767 1.3425 1.3939 1.471 1.3968 1.3973 1.3971 1.395 1.4768 1.0837 1.3949 1.0879 1.3954 1.0864 1.3948 1.0867 1.3951 1.0866 1.3949 1.3948 1.0867 1.3956 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 19 1 1 7 8 8 10 5 5 11 1 1 6 5 5 10 2 2 6 7 7 15 6 6 17 7 7 16 8 8 18 3 3 11 13 13 19 12 12 18 14 14 17 4 4 15 1 3 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 8 28 29 7 9 9 10 12 12 11 13 13 6 14 14 10 20 20 6 9 9 15 21 21 17 23 23 16 22 22 18 24 24 11 19 19 19 25 25 18 26 26 17 27 27 15 16 16 118.4465 109.7096 109.6992 113.9728 124.2627 121.757 118.8461 120.3829 120.7709 120.1518 120.169 119.6792 122.8577 117.1624 119.9799 119.3783 124.1079 116.4996 122.3342 121.4609 116.2047 120.1592 121.0351 118.8037 119.512 121.3466 119.1415 120.156 122.0931 117.7369 119.8172 120.5486 119.6343 119.4961 120.5089 119.9949 120.0088 119.6572 120.3333 120.1839 119.919 119.8971 120.1242 119.9547 119.9212 120.5215 119.4766 120.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 28 28 29 29 1 1 9 9 1 1 7 7 10 10 12 12 8 8 12 12 8 8 10 10 5 5 13 13 5 5 11 11 1 1 6 6 5 5 20 20 7 7 21 21 6 6 23 23 7 7 22 22 8 8 24 24 3 3 11 11 13 13 25 25 12 12 26 26 1 1 1 1 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 8 8 15 15 19 19 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 7 9 6 14 11 19 15 16 11 13 11 13 10 20 10 20 1 14 1 14 2 9 2 9 17 23 17 23 15 21 15 21 16 22 16 22 18 24 18 24 2 6 2 6 3 19 3 19 18 26 18 26 19 25 19 25 17 27 17 27 4 16 4 16 4 15 4 15 14 27 14 27 -179.7956 -0.7829 0.4199 -179.641 -157.6889 22.2235 22.3272 -157.6994 -30.9179 149.0462 150.0418 -29.9941 0.638 179.2142 179.5769 -1.8468 0.0375 -179.8999 179.9688 0.0313 179.7208 -0.1795 -0.2102 179.8895 -0.0001 -179.9939 179.9298 -0.064 179.9575 -0.5601 -0.0068 179.4756 -179.9599 -1.3527 0.0044 178.6116 -179.9834 0.0388 -0.0425 179.9797 179.9585 -0.1402 1.2757 -178.823 179.9221 0.0092 0.4282 -179.4847 -0.0199 179.9993 179.974 -0.0068 -0.0044 179.7108 -178.6713 1.0439 0.0226 -179.9835 -179.9994 -0.0055 0.052 -179.9212 179.964 -0.0092 -179.9667 0.0068 0.32 -179.7064 0.0087 -179.9852 179.9895 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 7818 LenP2D= 25930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.09D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00426 0.01268 0.01397 0.01799 0.01849 0.01892 0.01997 0.02062 0.02120 0.02135 0.02137 0.02140 0.02147 0.02148 0.02150 0.02152 0.02154 0.02161 0.02168 0.02201 0.02227 0.02292 0.02412 0.02853 0.04275 0.12558 0.15804 0.15915 0.16000 0.16001 0.16008 0.16057 0.16119 0.16794 0.17973 0.21684 0.22078 0.22429 0.23079 0.23407 0.23972 0.24255 0.24769 0.24899 0.24948 0.25318 0.25834 0.27512 0.31029 0.32583 0.34914 0.35126 0.35199 0.35222 0.35233 0.35254 0.35289 0.35478 0.35632 0.38642 0.40965 0.42161 0.42372 0.43071 0.44358 0.45296 0.46242 0.46354 0.46441 0.46543 0.46656 0.46938 0.48333 0.48882 0.51150 0.52761 0.53302 0.54518 0.56200 0.89179 RFO step: Lambda=-1.39603938D-07. 1 2 3 0.00140452 0.00000120 0.00000000 0.00000084 0.00000030 0.00000030 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 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 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 2.66061 2.66420 2.41373 2.67001 1.86451 2.62834 1.87910 2.78479 2.61073 2.67923 2.81668 2.68087 2.69397 2.68908 2.66680 2.76268 2.06314 2.64518 2.06880 2.65599 2.06937 2.65849 2.06611 2.66045 2.06724 2.68808 2.66283 2.06615 2.68704 2.06876 2.06975 2.08691 1.96055 1.90350 1.95480 2.10811 2.22027 2.09558 2.06540 2.12220 2.09483 2.11598 2.07237 2.12312 2.03077 2.12930 2.15268 2.09413 2.03637 2.13634 2.14689 1.99996 2.09185 2.08006 2.11128 2.10396 2.04747 2.13176 2.11288 2.10079 2.06951 2.06996 2.08807 2.12516 2.18841 1.98047 2.11430 2.09404 2.11815 2.07100 2.09369 2.09829 2.09120 2.10406 2.08537 2.09375 2.10275 2.09950 2.08094 3.14083 -0.00099 -0.00135 3.14132 -0.00139 3.14061 0.00123 -3.14092 0.02218 -3.11911 -3.11916 0.02273 0.00306 -3.13731 -3.13880 0.00402 0.00166 -3.14107 -3.14053 -0.00008 3.14146 0.00025 0.00049 -3.14073 0.00006 -3.14154 3.14105 -0.00055 3.14130 0.00002 -0.00058 3.14132 -3.14114 0.00269 0.00075 -3.13861 3.14056 -0.00048 0.00004 -3.14100 3.13937 -0.00260 -0.00341 3.13780 -3.14120 -0.00004 0.00007 3.14123 -0.00001 3.14152 3.14159 -0.00006 -0.00028 -3.14112 3.13912 -0.00172 0.00001 -3.14131 3.14103 -0.00029 -0.00042 -3.14146 3.14155 0.00051 -3.14139 -0.00035 -0.00053 3.14051 -0.00002 3.14130 -3.14156 -0.00024 0.00001 0.00006 0.00004 -0.00021 0.00000 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00003 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00006 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00003 0.00007 0.00002 -0.00024 0.00001 0.00003 -0.00009 0.00009 -0.00002 -0.00008 -0.00006 0.00003 0.00003 -0.00004 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00010 -0.00010 -0.00004 0.00014 -0.00002 0.00002 0.00000 -0.00006 0.00010 -0.00004 0.00002 -0.00005 0.00003 0.00000 0.00025 -0.00025 0.00003 -0.00008 0.00004 0.00008 -0.00008 0.00000 -0.00004 0.00006 -0.00002 -0.00001 0.00017 -0.00017 -0.00003 0.00003 0.00000 0.00004 0.00005 -0.00009 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00006 -0.00005 -0.00003 -0.00003 0.00006 0.00016 -0.00009 0.00027 0.00020 -0.00096 -0.00096 -0.00076 -0.00055 -0.00193 -0.00167 -0.00166 -0.00140 -0.00019 -0.00007 -0.00048 -0.00036 -0.00016 -0.00008 -0.00009 -0.00002 -0.00014 -0.00011 -0.00021 -0.00018 0.00002 0.00002 0.00008 0.00008 0.00009 0.00015 -0.00016 -0.00011 -0.00023 -0.00045 0.00003 -0.00019 0.00007 0.00004 0.00000 -0.00003 0.00032 0.00029 0.00020 0.00017 0.00026 0.00027 0.00021 0.00022 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00020 0.00022 0.00002 -0.00001 0.00005 0.00002 -0.00003 -0.00024 -0.00004 -0.00025 -0.00009 0.00012 -0.00010 0.00011 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00014 0.00006 -0.00024 0.00000 0.00011 0.00001 -0.00017 -0.00003 -0.00001 -0.00006 0.00005 -0.00007 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00004 -0.00005 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00008 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00014 0.00015 -0.00021 -0.00007 0.00010 -0.00003 0.00003 -0.00006 0.00003 -0.00005 -0.00010 0.00015 0.00002 -0.00010 0.00008 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00007 0.00006 -0.00012 -0.00003 0.00014 -0.00005 -0.00004 0.00009 0.00002 0.00019 -0.00021 -0.00005 0.00007 -0.00002 0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00004 -0.00013 -0.00007 0.00020 -0.00017 -0.00015 0.00034 0.00026 -0.00118 -0.00118 -0.00020 -0.00026 -0.00023 -0.00049 -0.00025 -0.00050 -0.00019 -0.00020 -0.00017 -0.00018 -0.00018 -0.00010 -0.00008 0.00000 -0.00009 -0.00014 -0.00019 -0.00024 0.00000 0.00000 0.00010 0.00010 -0.00009 -0.00012 0.00016 0.00012 0.00013 0.00023 -0.00012 -0.00002 0.00008 0.00006 0.00000 -0.00001 0.00028 0.00033 0.00029 0.00034 -0.00018 -0.00019 -0.00014 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00011 0.00010 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00011 0.00017 0.00011 0.00017 -0.00007 -0.00013 -0.00006 -0.00012 0.00000 -0.00002 0.00000 -0.00001 0.00007 0.00020 0.00008 -0.00049 0.00000 0.00014 -0.00008 -0.00007 -0.00005 -0.00008 -0.00012 0.00008 -0.00005 -0.00003 0.00003 -0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00004 0.00001 -0.00005 -0.00001 0.00004 -0.00007 -0.00001 0.00008 0.00001 0.00000 -0.00014 0.00013 -0.00011 -0.00017 0.00006 0.00011 0.00001 -0.00004 0.00004 -0.00011 0.00000 0.00011 0.00004 -0.00016 0.00011 -0.00002 0.00022 -0.00020 0.00005 -0.00010 0.00005 0.00011 -0.00008 -0.00003 -0.00003 -0.00001 0.00004 -0.00012 0.00015 -0.00002 -0.00008 -0.00001 0.00009 0.00006 0.00024 -0.00030 -0.00006 0.00008 -0.00002 0.00004 0.00004 -0.00008 0.00000 0.00009 -0.00009 -0.00016 -0.00010 0.00026 -0.00002 -0.00025 0.00060 0.00046 -0.00214 -0.00214 -0.00096 -0.00081 -0.00217 -0.00216 -0.00191 -0.00191 -0.00038 -0.00027 -0.00065 -0.00054 -0.00033 -0.00018 -0.00017 -0.00002 -0.00023 -0.00025 -0.00040 -0.00042 0.00002 0.00002 0.00018 0.00018 0.00001 0.00002 0.00000 0.00002 -0.00010 -0.00021 -0.00009 -0.00021 0.00015 0.00010 0.00000 -0.00005 0.00059 0.00062 0.00049 0.00051 0.00008 0.00008 0.00007 0.00007 0.00001 0.00001 0.00001 0.00001 0.00010 0.00010 0.00021 0.00022 0.00002 0.00001 0.00007 0.00006 0.00007 -0.00008 0.00007 -0.00008 -0.00016 -0.00001 -0.00016 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 2.66068 2.66441 2.41380 2.66953 1.86452 2.62848 1.87902 2.78472 2.61068 2.67915 2.81655 2.68095 2.69392 2.68905 2.66683 2.76265 2.06313 2.64520 2.06883 2.65593 2.06936 2.65853 2.06612 2.66040 2.06723 2.68813 2.66276 2.06615 2.68712 2.06877 2.06975 2.08677 1.96067 1.90339 1.95464 2.10817 2.22038 2.09559 2.06535 2.12224 2.09472 2.11599 2.07248 2.12316 2.03061 2.12941 2.15266 2.09435 2.03617 2.13639 2.14679 2.00001 2.09195 2.07998 2.11125 2.10393 2.04746 2.13180 2.11276 2.10094 2.06949 2.06988 2.08805 2.12525 2.18847 1.98071 2.11400 2.09398 2.11823 2.07098 2.09373 2.09833 2.09112 2.10407 2.08546 2.09366 2.10259 2.09940 2.08120 3.14082 -0.00124 -0.00074 -3.14141 -0.00352 3.13847 0.00027 3.14146 0.02002 -3.12127 -3.12108 0.02082 0.00268 -3.13758 -3.13945 0.00347 0.00132 -3.14125 -3.14070 -0.00010 3.14123 -0.00001 0.00009 -3.14115 0.00008 -3.14152 3.14123 -0.00037 3.14130 0.00004 -0.00058 3.14134 -3.14124 0.00247 0.00066 -3.13882 3.14070 -0.00039 0.00004 -3.14104 3.13997 -0.00199 -0.00292 3.13831 -3.14112 0.00004 0.00014 3.14130 -0.00001 3.14153 3.14159 -0.00005 -0.00018 -3.14102 3.13933 -0.00151 0.00003 -3.14130 3.14110 -0.00023 -0.00035 -3.14154 -3.14156 0.00044 -3.14156 -0.00037 -0.00069 3.14050 -0.00005 3.14128 -3.14159 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000024 0.008068 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.521663e-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 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 8 10 15 28 19 29 7 9 8 10 12 11 13 14 10 20 15 21 17 23 16 22 18 24 19 19 25 18 26 27 1.4079 1.4098 1.2773 1.4129 0.9867 1.3909 0.9944 1.4736 1.3815 1.4178 1.4905 1.4187 1.4256 1.423 1.4112 1.4619 1.0918 1.3998 1.0948 1.4055 1.0951 1.4068 1.0933 1.4078 1.0939 1.4225 1.4091 1.0934 1.4219 1.0947 1.0953 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 5 15 19 1 1 7 8 8 10 5 5 11 1 1 6 5 5 10 2 2 6 7 7 15 6 6 17 7 7 16 8 8 18 3 3 11 13 13 19 12 12 18 14 14 17 4 4 15 1 3 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 8 28 29 7 9 9 10 12 12 11 13 13 6 14 14 10 20 20 6 9 9 15 21 21 17 23 23 16 22 22 18 24 24 11 19 19 19 25 25 18 26 26 17 27 27 15 16 16 119.571 112.331 109.0624 112.0021 120.7857 127.2123 120.0682 118.3386 121.5933 120.0251 121.237 118.7379 121.646 116.3543 121.9997 123.3395 119.985 116.6755 122.403 123.0075 114.5895 119.854 119.1787 120.9674 120.548 117.3113 122.1407 121.0593 120.3665 118.5741 118.6002 119.6373 121.7625 125.3867 113.4728 121.1404 119.9794 121.361 118.6596 119.9597 120.2233 119.8171 120.5539 119.4829 119.9633 120.4784 120.2925 119.229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 8 8 5 5 28 28 29 29 1 1 9 9 1 1 7 7 10 10 12 12 8 8 12 12 8 8 10 10 5 5 13 13 5 5 11 11 1 1 6 6 5 5 20 20 7 7 21 21 6 6 23 23 7 7 22 22 8 8 24 24 3 3 11 11 13 13 25 25 12 12 26 1 1 1 1 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 8 8 15 15 19 19 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 7 9 6 14 11 19 15 16 11 13 11 13 10 20 10 20 1 14 1 14 2 9 2 9 17 23 17 23 15 21 15 21 16 22 16 22 18 24 18 24 2 6 2 6 3 19 3 19 18 26 18 26 19 25 19 25 17 27 17 27 4 16 4 16 4 15 4 15 14 27 14 179.9565 -0.0567 -0.0772 -180.0156 -0.0794 179.9434 0.0704 180.0384 1.2709 -178.7121 -178.7149 1.3021 0.1751 -179.7545 -179.8402 0.2302 0.0949 -179.9702 -179.9393 -0.0044 179.9926 0.0142 0.0279 -179.9505 0.0035 -179.9968 179.9687 -0.0316 179.9831 0.0012 -0.0335 179.9846 -179.974 0.1539 0.0428 -179.8293 179.9406 -0.0276 0.0025 -179.9658 179.8728 -0.149 -0.1955 179.7828 -179.9777 -0.0022 0.0039 179.9794 -0.0007 179.9961 179.9996 -0.0036 -0.0159 -179.973 179.8584 -0.0987 0.0004 -179.984 179.968 -0.0164 -0.0241 -179.9924 -180.0023 0.0294 -179.9886 -0.0202 -0.0303 179.9381 -0.0013 179.983 -179.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:17,18,12,14,13,16,11,9,7,6,19,10,15,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;s5;s1s6;s5;s2s6s9;s7;s6;s7;s8;s3s11;s13;s12;s14s17;s4s15s16;s9;s11;s13;s12;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.074202 0.000000 5.024304 8.327914 0.000000 6.326479 8.748796 2.778207 0.000000 1.386512 3.548573 4.872652 5.633069 0.000000 2.428943 2.363174 7.351001 8.413803 2.788979 0.000000 2.401429 4.819684 3.659124 4.156368 1.476706 4.261274 0.000000 1.371849 3.592969 6.333833 7.689510 2.369907 1.393869 3.674258 0.000000 2.412604 2.358534 6.023050 6.439922 1.342512 2.502629 2.463705 2.797510 0.000000 2.851099 1.223184 7.259189 7.888148 2.434853 1.470961 3.814938 2.466778 1.476797 0.000000 2.820701 5.972684 2.381648 3.663678 2.491137 5.054818 1.397251 4.170480 3.671046 4.890273 0.000000 3.694446 2.844677 8.652306 9.805880 4.185440 1.396778 5.656227 2.421420 3.798533 2.493394 6.402115 0.000000 3.634337 5.184502 4.151952 3.655381 2.491263 5.158656 1.397149 4.804024 2.949482 4.401374 2.416100 6.537411 0.000000 2.361163 4.773202 6.851287 8.530848 3.629984 2.414946 4.759171 1.394953 4.190950 3.751948 4.961856 2.797381 5.971591 0.000000 4.189338 7.189411 1.362116 2.393984 3.772250 6.428086 2.420042 5.550006 4.844930 6.166675 1.394934 7.786152 2.789872 6.287234 0.000000 4.775066 6.549242 3.663464 2.381281 3.772198 6.509935 2.419831 6.040420 4.323803 5.786534 2.789705 7.897654 1.394839 7.111064 2.415965 0.000000 4.159993 4.237054 9.034328 10.475545 5.004279 2.412145 6.410869 2.789180 4.913128 3.766787 6.939966 1.395418 7.434800 2.418370 8.324212 8.740904 0.000000 3.644257 5.028448 8.227613 9.903468 4.783379 2.785174 6.036736 2.414059 5.070180 4.255966 6.324709 2.419339 7.193736 1.395137 7.666366 8.397547 1.395611 0.000000 4.997285 7.436127 2.393820 1.362132 4.270980 7.052205 2.794274 6.352099 5.107034 6.543044 2.416025 8.444894 2.415976 7.245892 1.394923 1.394767 9.133022 8.604156 0.000000 3.410544 2.599883 6.273530 6.266781 2.146741 3.471812 2.751079 3.880723 1.083726 2.187145 4.048311 4.667041 2.746366 5.274480 5.015143 4.037907 5.874876 6.126269 5.010834 0.000000 2.551077 6.109432 2.600160 4.533704 2.721813 4.840230 2.168691 3.786918 3.976583 4.961130 1.087900 6.094224 3.409900 4.347759 2.142827 3.877411 6.453700 5.705789 3.393725 4.559143 0.000000 4.000175 4.672215 5.237927 4.509512 2.739993 5.051758 2.178613 4.965727 2.722014 4.084277 3.415462 6.365113 1.086727 6.228787 3.875824 2.130141 7.390347 7.332486 3.384867 2.259069 4.331158 0.000000 4.592928 2.589765 9.494592 10.477012 4.854090 2.170237 6.326565 3.413251 4.192279 2.735199 7.193370 1.086364 7.066591 3.883618 8.559254 8.452876 2.145646 3.397291 9.116628 4.882358 6.970486 6.755385 0.000000 2.589197 5.723486 6.357941 8.250298 3.972214 3.403267 4.830203 2.160386 4.803337 4.625722 4.750982 3.883910 6.102731 1.086559 5.972092 7.094742 3.400139 2.150842 7.039036 5.871452 4.013916 6.516524 4.970096 0.000000 5.723557 7.060602 4.547777 2.625587 4.640657 7.285900 3.401921 6.934300 4.990000 6.431726 3.876402 8.650905 2.150952 8.051686 3.403014 1.086718 9.567321 9.303010 2.158077 4.521980 4.964127 2.438458 9.124367 8.081655 0.000000 5.246150 4.914124 10.098695 11.561143 6.068411 3.397825 7.487584 3.875481 5.892069 4.644344 8.022217 2.153924 8.487506 3.401613 9.406958 9.806640 1.086304 2.153863 10.217501 6.805953 7.516026 8.397152 2.466276 4.294475 10.615117 0.000000 4.513412 6.096763 8.788904 10.627636 5.743027 3.871358 6.912913 3.398693 6.123587 5.342139 7.060905 3.402441 8.109854 2.153950 8.354760 9.258123 2.154020 1.086184 9.366451 7.188607 6.350932 8.306301 4.290077 2.474748 10.189015 2.478870 0.000000 5.909237 9.012246 0.970675 2.352756 5.627626 8.192013 4.320498 7.232660 6.694570 7.995207 3.163669 9.514342 4.575846 7.800309 1.920777 3.823385 9.949172 9.175247 2.448426 6.820683 3.504731 5.639571 10.321059 7.325512 4.546328 11.016641 9.750491 0.000000 6.543282 9.324401 2.353295 0.970845 6.035537 8.767758 4.580680 7.914736 6.978847 8.386559 3.824064 10.142092 4.316715 8.621404 2.448862 3.163450 10.699426 10.012401 1.920800 6.927266 4.528397 5.248985 10.884151 8.222757 3.529590 11.784419 10.657973 1.793406 0.000000 0.9671345 0.1855594 0.1586735 -9.98449 -9.98283 -9.98172 -9.97481 -9.93075 -9.92109 -9.92098 -9.91927 -9.91870 -9.91861 -9.91779 -9.91460 -9.91297 -9.90808 -1.04375 -1.03993 -1.00719 -0.95616 -0.81389 -0.80265 -0.75721 -0.72125 -0.70352 -0.69810 -0.68832 -0.62251 -0.60257 -0.58684 -0.57857 -0.56378 -0.54688 -0.50732 -0.49764 -0.48084 -0.47610 -0.45142 -0.43647 -0.42773 -0.41954 -0.41458 -0.40174 -0.40039 -0.38529 -0.37203 -0.36377 -0.35706 -0.35455 -0.35039 -0.34850 -0.34289 -0.33612 -0.33140 -0.31239 -0.31194 -0.30634 -0.26162 -0.24181 -0.23101 -0.21928 -0.20553 -0.19166 -0.09053 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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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|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 1.13223 0.85939 0.94469 0.89351 1.05506 1.15889 1.25764 0.19157 0.31975 0.44245 1.13243 0.85925 0.97011 0.84442 1.28503 1.13286 0.98871 0.39517 0.25907 0.35045 1.13225 0.85947 0.94832 0.88822 1.05617 1.13862 1.28752 0.23467 0.37752 0.48402 1.13225 0.85946 0.94881 0.88726 1.05892 1.10163 1.32086 0.28312 0.28304 0.52232 1.17440 0.81372 0.77618 0.31320 0.91303 0.83095 0.80752 -0.08301 -0.00927 0.20658 1.17424 0.81377 0.75360 0.41812 0.93633 0.91305 0.81214 -0.08689 -0.13558 0.23650 1.17426 0.81385 0.75235 0.41695 0.89808 0.92053 0.82598 -0.10910 -0.24692 0.13742 1.17432 0.81375 0.77441 0.28360 0.76145 0.98712 0.83553 0.05232 -0.05718 0.18480 1.17426 0.81395 0.74361 0.56033 0.91961 0.93726 0.81046 0.10485 0.15491 0.24874 1.17445 0.81380 0.78542 0.28572 0.92482 0.89022 0.72818 0.05595 0.05448 0.16922 1.17428 0.81398 0.74615 0.56215 0.91403 0.92941 0.80990 0.12766 0.19173 0.22449 1.17435 0.81399 0.75515 0.55144 0.92878 0.95526 0.74403 0.09528 0.13353 0.20874 1.17432 0.81400 0.74969 0.54963 0.92356 0.91852 0.79912 0.08792 0.16784 0.21481 1.17430 0.81405 0.75015 0.52972 0.93535 0.92890 0.78604 0.05054 0.16236 0.23802 1.17427 0.81396 0.76781 0.27236 0.94655 0.80170 0.85273 0.00097 0.04122 0.18166 1.17431 0.81406 0.74887 0.52939 0.93502 0.90817 0.80378 0.06958 0.12426 0.22599 1.17436 0.81411 0.75393 0.52705 0.95054 0.91553 0.76405 0.16178 -0.04658 0.23392 1.17439 0.81410 0.75856 0.51871 0.92427 0.94396 0.75165 -0.00418 0.09954 0.23073 1.17429 0.81397 0.77038 0.27955 0.76776 0.96371 0.86503 0.01432 0.07850 0.17393 0.51090 0.21357 0.51133 0.20831 0.51861 0.22633 0.51311 0.20245 0.51524 0.22094 0.51391 0.22710 0.51948 0.23984 0.51900 0.23991 0.49757 0.16697 0.49741 0.16684 3.0587 3.8808 0.4338 4.9603 -84.5820 -111.7580 -111.5263 -6.5164 -3.3037 -2.8042 18.0401 -9.1359 -8.9042 -6.5164 -3.3037 -2.8042 39.2163 28.9447 -3.3065 27.4662 110.4819 -6.6277 8.1077 -2.3324 14.3123 -6.0453 -5729.3174 -1401.8440 -197.2823 337.2867 -98.3307 -209.2879 -8.4751 -1.7519 2.3383 -1299.1787 -1212.6260 -261.5782 -32.1141 -15.7230 18.7940 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 0 244.15809999999988 AuxInfo=1/0/N:17,18,12,14,13,16,11,9,7,6,19,10,15,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;s5;s1s6;s5;s2s6s9;s7;s6;s7;s8;s3s11;s13;s12;s14s17;s4s15s16;s9;s11;s13;s12;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182913 0.000000 5.051536 8.670017 0.000000 6.367605 9.005578 2.692478 0.000000 1.407933 3.668939 5.009600 5.709567 0.000000 2.468851 2.427659 7.497888 8.538946 2.848577 0.000000 2.389250 4.965224 3.778216 4.235934 1.473648 4.312945 0.000000 1.409836 3.693249 6.395566 7.774550 2.434968 1.417787 3.711376 0.000000 2.425294 2.408983 6.293340 6.640604 1.381539 2.484433 2.557888 2.811075 0.000000 2.905667 1.277289 7.506947 8.068857 2.503201 1.490520 3.898602 2.519795 1.461945 0.000000 2.715527 6.176424 2.499252 3.725202 2.511243 5.078641 1.425587 4.120130 3.819014 5.007856 0.000000 3.743098 2.921089 8.792741 9.944569 4.265973 1.418654 5.726404 2.435610 3.810193 2.539641 6.427275 0.000000 3.723252 5.333677 4.214137 3.710899 2.524181 5.283971 1.423000 4.943960 3.049437 4.510888 2.451113 6.694611 0.000000 2.396993 4.897950 6.802844 8.561472 3.695202 2.474294 4.779031 1.411209 4.219973 3.829603 4.836459 2.839489 6.117892 0.000000 4.114998 7.400757 1.412910 2.442318 3.791817 6.462658 2.445060 5.518027 4.998622 6.290007 1.399767 7.822127 2.806765 6.176399 0.000000 4.850399 6.728171 3.677738 2.428425 3.816088 6.636735 2.463675 6.167419 4.455388 5.916300 2.834592 8.053647 1.406811 7.231177 2.442651 0.000000 4.215166 4.324709 9.104839 10.580612 5.090163 2.452513 6.472820 2.806254 4.934622 3.826374 6.915511 1.405489 7.605361 2.457471 8.308773 8.899698 0.000000 3.687321 5.139065 8.204196 9.953383 4.857498 2.836645 6.071946 2.423975 5.094991 4.326933 6.229581 2.448124 7.354529 1.407848 7.579569 8.535308 1.421920 0.000000 5.016227 7.654471 2.370830 1.390857 4.318729 7.150329 2.845088 6.416910 5.272535 6.689808 2.458079 8.557989 2.438405 7.266336 1.422473 1.409109 9.220061 8.643936 0.000000 3.414029 2.649608 6.585078 6.481549 2.146681 3.471296 2.827601 3.902838 1.091768 2.182279 4.232891 4.702429 2.771082 5.311497 5.208240 4.128992 5.916933 6.166018 5.183191 0.000000 2.323044 6.292058 2.789440 4.615609 2.715629 4.791658 2.180038 3.616920 4.096996 5.045642 1.094760 6.034257 3.441485 4.059107 2.175971 3.929326 6.317259 5.466848 3.454298 4.741777 0.000000 4.130405 4.755040 5.306263 4.581164 2.758157 5.193951 2.189368 5.152097 2.747800 4.155999 3.448533 6.552898 1.093336 6.451864 3.899993 2.155424 7.616899 7.570061 3.419485 2.105968 4.353650 0.000000 4.616580 2.583573 9.651207 10.603431 4.895674 2.153445 6.368372 3.414906 4.154681 2.718191 7.222498 1.095063 7.175473 3.934035 8.598161 8.569898 2.193665 3.455721 9.212698 4.867965 6.937322 6.873924 0.000000 2.596895 5.840726 6.192999 8.206178 4.002930 3.456148 4.802960 2.171412 4.815700 4.690934 4.534889 3.933219 6.211067 1.093938 5.770292 7.168610 3.459417 2.190924 6.991498 5.884525 3.595172 6.715947 5.027506 0.000000 5.844281 7.252096 4.529000 2.646107 4.707038 7.456439 3.460895 7.114128 5.133208 6.584387 3.927777 8.860342 2.185304 8.238497 3.427857 1.093361 9.790615 9.511478 2.158437 4.603140 5.022535 2.498906 9.287529 8.225953 0.000000 5.309688 5.001023 10.174341 11.675351 6.163900 3.445050 7.559978 3.900973 5.922595 4.710477 8.007553 2.173219 8.670258 3.444974 9.399305 9.978117 1.094742 2.183652 10.314316 6.859374 7.390605 8.638011 2.539193 4.362427 10.854437 0.000000 4.562684 6.215313 8.715227 10.655355 5.822250 3.931905 6.946820 3.418184 6.157579 5.422190 6.941038 3.439088 8.278408 2.167818 8.237769 9.398013 2.185660 1.095265 9.390609 7.236338 6.074885 8.564385 4.364893 2.522852 10.405896 2.513285 0.000000 4.807280 8.698649 0.986658 3.678000 5.042094 7.275266 4.018371 6.059616 6.394916 7.479853 2.608422 8.492047 4.736986 6.275751 2.007281 4.435561 8.659836 7.652392 3.234212 6.839414 2.485728 5.822256 9.416825 5.554597 5.368214 9.702991 8.068165 0.000000 6.562583 9.565546 2.149080 0.994379 6.102984 8.866121 4.653708 7.968687 7.165733 8.549532 3.848677 10.245339 4.394424 8.609586 2.453849 3.246251 10.762305 10.016111 1.956187 7.133668 4.563028 5.354413 10.979814 8.134208 3.610717 11.853084 10.633857 3.107009 0.000000 0.9172232 0.1838209 0.1531368 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 7795 LenP2D= 25786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.90D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -877.028878371042 -876.317371143207 0.711507227835 -876.967812697819 -0.650441554612 -877.283106054814 -0.315293356995 -877.342244722566 -0.059138667752 -877.356496707640 -0.014251985074 -877.359215139423 -0.002718431784 -877.359395227243 -0.000180087820 -877.359473238806 -0.000078011562 -877.359482181837 -0.000008943031 -877.359484441610 -0.000002259773 -877.359491250169 -0.000006808558 -877.359491341097 -0.000000090928 -877.359491516316 -0.000000175219 -877.359491592374 -0.000000076058 -877.359491603608 -0.000000011234 -877.359491604221 -0.000000000612 -877.359491604316 -0.000000000096 -877.359491604302 0.000000000015 -877.359491604 19 8.745722659017e+02 -4.639469308762e+03 1.592294536109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20337690e+00 1.52683251e+00 1.70681651e-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 8 8 8 8 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 0.018966409 0.004237281 -0.001029521 -0.037921738 -0.065281232 -0.011492831 0.000833502 0.033922962 -0.005716638 0.031419513 -0.013017423 0.000366634 0.037950092 0.007668192 0.004685064 0.007645605 -0.014641151 -0.002232490 -0.019445352 0.008426649 0.000387284 -0.017011147 0.013034103 0.000720182 -0.037289067 -0.011161094 -0.002646112 0.037902066 0.034325934 0.007623073 0.000920149 0.012575640 -0.002204614 -0.013960332 0.004302661 0.000371577 0.006799400 -0.013050727 0.003941032 0.003296776 0.016679469 0.002815360 -0.026600515 -0.014165167 0.001702301 0.000916092 -0.008825099 0.001086575 -0.013032938 -0.007672583 -0.001582405 0.002300127 0.009751146 0.001689725 -0.017770852 -0.015309968 0.006157591 0.004783171 -0.001567478 -0.001335829 -0.002168471 0.002664392 -0.000845680 -0.004908923 -0.002525121 0.001327398 0.002894744 -0.007772750 -0.001213433 0.005353077 0.003069476 0.000669999 0.005211648 -0.001456809 0.001674137 -0.006041220 0.000174626 -0.000107775 -0.001779916 0.005749287 0.000910905 0.017476698 0.004088368 -0.012113709 0.013261403 0.015776413 0.006392200 0.065281232 0.014969398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -877.392034680122 -877.392758635427 -0.000723955305 -877.392760082296 -0.000001446869 -877.392760269232 -0.000000186936 -877.392878193908 -0.000117924676 -877.392878346216 -0.000000152308 -877.392878337880 0.000000008336 -877.392878585571 -0.000000247691 -877.392878624591 -0.000000039020 -877.392878625432 -0.000000000840 -877.392878625582 -0.000000000150 -877.392878625570 0.000000000012 -877.392878626 12 8.732525719276e+02 -4.602080226900e+03 1.574477835726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.843022 -18.824555 -18.807384 -18.733224 -10.002344 -9.992283 -9.990613 -9.987730 -9.980621 -9.941885 -9.931802 -9.930206 -9.929996 -9.928253 -9.927128 -9.924305 -9.921683 -9.920717 -9.916281 -1.026677 -1.007137 -0.980323 -0.925990 -0.808262 -0.796361 -0.750024 -0.719347 -0.701804 -0.694812 -0.685658 -0.617759 -0.607767 -0.589970 -0.566513 -0.546594 -0.524019 -0.515415 -0.498348 -0.483962 -0.462425 -0.447739 -0.433633 -0.422069 -0.420620 -0.410512 -0.403416 -0.397367 -0.385351 -0.379184 -0.358080 -0.352628 -0.349981 -0.348802 -0.339382 -0.335791 -0.332627 -0.331867 -0.317706 -0.309250 -0.305225 -0.258784 -0.242188 -0.234413 -0.220229 -0.199821 -0.193246 -0.103076 -0.069542 -0.052395 -0.046450 -0.013724 -0.003696 0.034883 0.041721 0.052927 0.083881 0.090643 0.095958 0.107062 0.120056 0.121507 0.126101 0.132855 0.141439 0.150259 0.158948 0.166047 0.176287 0.183387 0.194079 0.203259 0.213518 0.219845 0.235383 0.236880 0.243421 0.249834 0.257602 0.259267 0.272165 0.275525 0.281265 0.303219 0.305168 0.306739 0.308746 0.318145 0.328574 0.329509 0.336364 0.342320 0.345104 0.350167 0.361029 0.366640 0.368529 0.374173 0.378941 0.380780 0.384847 0.391157 0.400138 0.400726 0.403112 0.412563 0.417318 0.441009 0.445444 0.455366 0.466269 0.471061 0.481212 0.487268 0.495240 0.514634 0.517573 0.533427 0.544005 0.564260 0.584351 0.592304 0.610857 0.615901 0.623912 0.639408 0.641399 0.657821 0.673051 0.689241 0.700471 0.719653 0.738687 0.756137 0.776364 0.803341 0.823664 0.825151 0.832407 0.853152 0.859613 0.873279 0.891424 0.910808 0.933271 0.943702 0.945134 0.958348 0.966167 0.979670 0.998691 1.034847 1.045250 1.071087 1.074035 1.093660 1.117992 1.126833 1.137949 1.151531 1.203134 1.236547 1.251788 1.301173 1.312614 1.393944 1.467582 1.470701 1.686243 1.692187 1.734679 1.748111 22.218657 22.381801 22.464660 22.503580 22.548723 22.550790 22.563115 22.590642 22.654121 22.661894 22.672295 22.700043 22.733437 22.760967 22.772119 41.486080 41.508179 41.515899 41.572892 29.115100 29.117318 29.116731 29.117664 15.955215 15.954476 15.955333 15.955570 15.955531 15.953912 15.953457 15.951780 15.956067 15.954222 15.954500 15.954340 15.955516 15.954529 15.951956 2.548509 2.495382 2.689258 2.593183 1.570069 1.594742 1.770643 1.681124 1.702130 1.739056 1.777980 1.740545 1.592608 1.668107 1.705307 1.674394 1.585142 1.599238 1.704711 1.443870 1.572638 1.557523 1.391911 1.478103 1.409676 1.315994 1.293764 1.333321 1.446719 1.609967 1.749626 2.202992 2.081345 1.329062 1.870427 1.312754 1.613773 1.958027 1.971578 1.388630 1.977441 1.382325 1.301635 1.457467 1.799352 1.787144 2.373875 1.811496 1.519237 1.505767 1.621941 1.856125 1.582164 1.818482 2.311412 1.775737 1.587170 1.733872 1.907112 1.464020 2.066123 1.191596 1.356483 1.431872 1.535843 1.687226 1.991534 2.293174 1.508104 1.562992 1.405123 1.718112 1.369383 1.633503 1.516687 1.270672 1.410516 1.401546 1.266515 1.328248 1.493976 1.707654 1.304322 1.462336 2.061901 1.327608 1.460894 1.660107 1.957943 1.360284 1.991201 1.927283 1.436083 1.816553 2.645518 1.969439 1.466418 1.516376 1.458578 2.016293 1.917299 1.656186 1.587615 2.120244 2.185581 1.506128 2.056939 2.490519 2.367388 2.312033 2.114857 1.525903 1.532136 1.533275 2.291968 2.432187 1.556990 2.524051 2.423772 2.385581 2.540942 2.495866 2.875833 3.166113 2.357328 2.551969 2.533019 2.439647 2.219820 2.816995 2.631901 2.450020 2.649026 2.206348 2.681990 2.346878 2.514549 2.698098 2.661697 2.728946 2.702321 2.811203 2.727747 2.823053 2.878418 2.982596 2.763269 2.837946 2.825247 2.880691 2.951159 2.965173 2.953997 2.773989 2.869912 2.817743 2.886157 2.696970 2.839171 2.812669 2.739534 2.765707 3.062988 2.880409 2.778549 2.943717 2.927761 2.981574 5.041637 5.138637 5.089368 5.417533 57.410656 57.406580 57.408734 57.412610 57.407313 57.407278 57.402898 57.399230 57.401463 57.399188 57.396178 57.396044 57.391744 57.384259 57.381092 105.846012 105.845081 105.843429 105.843265 8.732525719276D+02 PT5211.600S 2017-07-21T14:05:27.000+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 O O O O 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 -0.255174 -0.217496 -0.406780 -0.397674 0.256696 0.164721 0.416601 0.189886 -0.467981 0.117755 -0.493785 -0.360557 -0.399413 -0.369430 0.146767 -0.333430 -0.248685 -0.211744 0.098565 0.275527 0.280353 0.255059 0.284441 0.263820 0.258991 0.240676 0.241090 0.335458 0.335744 0.00000 -9.99228 -9.99061 -9.98773 -9.98062 -9.94189 -9.93180 -9.93021 -9.93000 -9.92825 -9.92713 -9.92431 -9.92168 -9.92072 -9.91628 -1.02668 -1.00714 -0.98032 -0.92599 -0.80826 -0.79636 -0.75002 -0.71935 -0.70180 -0.69481 -0.68566 -0.61776 -0.60777 -0.58997 -0.56651 -0.54659 -0.52402 -0.51541 -0.49835 -0.48396 -0.46242 -0.44774 -0.43363 -0.42207 -0.42062 -0.41051 -0.40342 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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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|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 1.13228 0.85938 0.94333 0.90684 1.04864 1.14208 1.25703 0.23690 0.32316 0.45814 1.13254 0.85916 0.97432 0.86828 1.25549 1.11694 0.99025 0.39879 0.28733 0.36855 1.13225 0.85955 0.93934 0.90247 1.16188 0.97758 1.32793 0.42103 0.22603 0.54115 1.13230 0.85944 0.94929 0.89824 1.03680 1.12037 1.29985 0.29230 0.30831 0.51770 1.17450 0.81367 0.77805 0.35770 0.91188 0.80067 0.79742 -0.08401 0.00699 0.20781 1.17431 0.81382 0.75197 0.45578 0.92474 0.90332 0.79797 -0.10554 -0.15140 0.24488 1.17429 0.81390 0.74963 0.44928 0.88909 0.91887 0.81600 -0.12710 -0.31665 0.22608 1.17443 0.81375 0.77273 0.34748 0.73639 0.97663 0.82410 0.05463 -0.08733 0.19797 1.17427 0.81398 0.74179 0.56481 0.91413 0.93089 0.80647 0.06217 0.14505 0.26690 1.17451 0.81385 0.78206 0.30639 0.91260 0.87721 0.71951 0.05543 0.03938 0.18235 1.17428 0.81403 0.74042 0.57344 0.90878 0.93666 0.79829 0.07102 0.21546 0.25894 1.17439 0.81400 0.75542 0.56558 0.92071 0.95462 0.73257 0.10493 0.12005 0.21402 1.17435 0.81403 0.74884 0.56814 0.91676 0.93605 0.76633 0.08368 0.14551 0.23587 1.17433 0.81408 0.74979 0.53966 0.93066 0.91870 0.78307 0.05672 0.14439 0.24632 1.17437 0.81396 0.76331 0.32740 0.92522 0.77644 0.85330 -0.02659 -0.01766 0.22243 1.17433 0.81409 0.74861 0.54220 0.92965 0.91847 0.78433 0.07211 0.09937 0.24682 1.17440 0.81414 0.75333 0.53985 0.94328 0.90798 0.75804 0.15283 -0.03891 0.24364 1.17443 0.81414 0.75804 0.53794 0.91331 0.94068 0.74269 -0.01178 0.10071 0.23893 1.17441 0.81398 0.77327 0.32433 0.76682 0.95810 0.82081 0.00769 0.02285 0.19960 0.50985 0.24363 0.50905 0.22553 0.51658 0.24903 0.50879 0.20911 0.51164 0.23370 0.51006 0.23101 0.51485 0.24823 0.51490 0.24972 0.47726 0.14451 0.47075 0.13953 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 O O O O 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 -0.307776 -0.251657 -0.489200 -0.414597 0.235316 0.190177 0.406617 0.189235 -0.420470 0.136697 -0.491337 -0.356301 -0.389578 -0.357727 0.187821 -0.329982 -0.248576 -0.209084 0.138147 0.246516 0.265421 0.234388 0.282098 0.254663 0.258937 0.236921 0.235379 0.378238 0.389715 0.00000 5.66017999e-01 2.35999047e+00 -1.28663439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4387 5.9985 -0.3270 6.1773 -107.3137 -101.4505 -114.2930 -7.6516 0.7024 -0.2774 0.3720 6.2352 -6.6073 -7.6516 0.7024 -0.2774 -104.4961 83.9706 -10.6911 56.9352 93.3570 -8.3325 -2.9397 1.2120 -7.9846 -3.0682 -6721.9936 -1406.4042 -125.0740 80.5959 -1.9754 -105.9934 35.9993 -4.4459 41.6803 -1332.8692 -1267.6309 -287.4566 8.5330 13.7806 31.4649 0 -877.3928786 8.58E-9 5.266E-5 0.2766015,4.6357382,-4.9123397,-5.6888007,0.5222159,-0.2062303 C01 [X(C15H10O4)] 0.566018 2.3599905 -0.1286634 @ 0.000095608 0.000046913 0.000019264 -0.000011232 -0.000037117 0.000010663 -0.000116287 -0.000179986 0.000020012 0.000071611 0.000024889 0.000014146 -0.000014205 -0.000045143 -0.000019685 0.000057805 -0.000021154 0.000011850 0.000011405 0.000034551 0.000007149 -0.000107846 -0.000048059 -0.000004888 0.000026436 0.000018023 -0.000003628 0.000007022 0.000068203 -0.000009248 -0.000009045 -0.000066954 -0.000000333 -0.000038372 0.000025597 -0.000004815 -0.000041029 -0.000006599 0.000010000 0.000000057 0.000028752 -0.000006203 0.000152924 0.000280063 -0.000005125 0.000051685 0.000011987 -0.000000906 -0.000000625 -0.000042208 0.000001810 0.000039667 0.000018707 -0.000001078 -0.000138189 -0.000094723 -0.000004400 -0.000024539 -0.000007175 -0.000000623 -0.000008220 0.000008555 -0.000003604 0.000005983 -0.000006373 -0.000004808 0.000002901 0.000001970 0.000001534 0.000005024 -0.000005356 -0.000000453 0.000000707 0.000001037 -0.000004288 0.000000049 0.000008773 -0.000000333 -0.000007982 -0.000002288 -0.000001426 0.000006263 0.000003418 -0.000010582 -0.000017575 -0.000018303 -0.000010001 244.15809999999988 AuxInfo=1/0/N:17,18,12,14,13,16,11,9,7,6,19,10,15,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;s5;s1s6;s5;s2s6s9;s7;s6;s7;s8;s3s11;s13;s12;s14s17;s4s15s16;s9;s11;s13;s12;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000145726 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:17,18,12,14,13,16,11,9,7,6,19,10,15,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;s5;s1s6;s5;s2s6s9;s7;s6;s7;s8;s3s11;s13;s12;s14s17;s4s15s16;s9;s11;s13;s12;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24371.inp" -scrdir="/scratch/" chk=000145726-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145726 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 (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| 0.000276 0.000052 0.067057 0.019907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.225379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.9569578655 210 496 210 66 66 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 29 29 29 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 0 244.15809999999988 AuxInfo=1/0/N:17,18,12,14,13,16,11,9,7,6,19,10,15,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;s5;s1s6;s5;s2s6s9;s7;s6;s7;s8;s3s11;s13;s12;s14s17;s4s15s16;s9;s11;s13;s12;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182913 0.000000 5.051536 8.670017 0.000000 6.367605 9.005578 2.692478 0.000000 1.407932 3.668939 5.009600 5.709567 0.000000 2.468852 2.427659 7.497888 8.538946 2.848578 0.000000 2.389251 4.965224 3.778216 4.235934 1.473649 4.312946 0.000000 1.409837 3.693249 6.395566 7.774550 2.434968 1.417788 3.711377 0.000000 2.425293 2.408983 6.293340 6.640604 1.381538 2.484433 2.557888 2.811075 0.000000 2.905667 1.277289 7.506946 8.068857 2.503201 1.490520 3.898601 2.519795 1.461945 0.000000 2.715527 6.176424 2.499251 3.725202 2.511244 5.078642 1.425587 4.120130 3.819014 5.007856 0.000000 3.743098 2.921089 8.792741 9.944569 4.265973 1.418654 5.726405 2.435610 3.810193 2.539641 6.427275 0.000000 3.723251 5.333677 4.214137 3.710898 2.524181 5.283971 1.422999 4.943960 3.049436 4.510887 2.451112 6.694611 0.000000 2.396993 4.897950 6.802845 8.561472 3.695202 2.474295 4.779032 1.411209 4.219973 3.829603 4.836460 2.839489 6.117892 0.000000 4.114998 7.400757 1.412910 2.442318 3.791817 6.462659 2.445061 5.518028 4.998622 6.290007 1.399767 7.822127 2.806765 6.176399 0.000000 4.850399 6.728171 3.677737 2.428424 3.816088 6.636736 2.463675 6.167420 4.455388 5.916300 2.834591 8.053647 1.406812 7.231177 2.442651 0.000000 4.215166 4.324709 9.104839 10.580612 5.090163 2.452513 6.472820 2.806254 4.934622 3.826374 6.915511 1.405489 7.605361 2.457470 8.308773 8.899698 0.000000 3.687321 5.139065 8.204196 9.953383 4.857498 2.836645 6.071946 2.423975 5.094991 4.326932 6.229581 2.448123 7.354529 1.407847 7.579569 8.535308 1.421920 0.000000 5.016227 7.654471 2.370829 1.390857 4.318730 7.150330 2.845088 6.416910 5.272535 6.689808 2.458079 8.557989 2.438406 7.266337 1.422473 1.409109 9.220061 8.643936 0.000000 3.414028 2.649608 6.585077 6.481548 2.146681 3.471296 2.827600 3.902838 1.091768 2.182279 4.232891 4.702430 2.771082 5.311498 5.208240 4.128992 5.916933 6.166018 5.183191 0.000000 2.323043 6.292057 2.789440 4.615610 2.715629 4.791658 2.180038 3.616920 4.096995 5.045642 1.094760 6.034257 3.441484 4.059107 2.175971 3.929326 6.317258 5.466848 3.454298 4.741776 0.000000 4.130405 4.755040 5.306264 4.581165 2.758157 5.193951 2.189368 5.152097 2.747799 4.155999 3.448534 6.552898 1.093337 6.451864 3.899994 2.155425 7.616899 7.570061 3.419486 2.105967 4.353650 0.000000 4.616580 2.583573 9.651207 10.603431 4.895675 2.153445 6.368372 3.414906 4.154681 2.718191 7.222499 1.095064 7.175473 3.934035 8.598162 8.569899 2.193665 3.455721 9.212698 4.867965 6.937321 6.873924 0.000000 2.596895 5.840725 6.192999 8.206178 4.002930 3.456148 4.802960 2.171411 4.815699 4.690933 4.534889 3.933219 6.211067 1.093938 5.770292 7.168610 3.459417 2.190924 6.991498 5.884525 3.595172 6.715947 5.027506 0.000000 5.844281 7.252095 4.528999 2.646107 4.707038 7.456439 3.460894 7.114128 5.133207 6.584386 3.927776 8.860342 2.185303 8.238497 3.427856 1.093361 9.790615 9.511477 2.158437 4.603140 5.022534 2.498906 9.287529 8.225952 0.000000 5.309688 5.001023 10.174341 11.675351 6.163900 3.445050 7.559978 3.900973 5.922595 4.710477 8.007554 2.173219 8.670258 3.444974 9.399305 9.978117 1.094742 2.183652 10.314316 6.859375 7.390605 8.638011 2.539193 4.362427 10.854437 0.000000 4.562685 6.215313 8.715227 10.655355 5.822251 3.931905 6.946820 3.418184 6.157579 5.422190 6.941039 3.439088 8.278408 2.167818 8.237769 9.398013 2.185660 1.095265 9.390609 7.236338 6.074885 8.564386 4.364894 2.522852 10.405896 2.513285 0.000000 4.807280 8.698649 0.986659 3.678001 5.042094 7.275266 4.018371 6.059616 6.394916 7.479853 2.608422 8.492047 4.736986 6.275752 2.007280 4.435561 8.659836 7.652392 3.234211 6.839414 2.485728 5.822256 9.416825 5.554597 5.368214 9.702991 8.068165 0.000000 6.562583 9.565545 2.149079 0.994379 6.102984 8.866121 4.653708 7.968687 7.165732 8.549531 3.848676 10.245338 4.394423 8.609586 2.453848 3.246251 10.762305 10.016110 1.956186 7.133667 4.563028 5.354414 10.979814 8.134208 3.610716 11.853084 10.633857 3.107008 0.000000 C15H10O4 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 0 244.15809999999988 AuxInfo=1/0/N:17,18,12,14,13,16,11,9,7,6,19,10,15,8,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;s5;s1s6;s5;s2s6s9;s7;s6;s7;s8;s3s11;s13;s12;s14s17;s4s15s16;s9;s11;s13;s12;s14;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9172233 0.1838209 0.1531368 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= 9045 NPrTT= 47400 LenC2= 7795 LenP2D= 25786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.90D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -877.080525762040 -877.059333568878 0.021192193162 -876.915448967681 0.143884601197 -877.111761838599 -0.196312870918 -877.343627858202 -0.231866019603 -877.376982142017 -0.033354283814 -877.389541941592 -0.012559799576 -877.392161334140 -0.002619392548 -877.392732612215 -0.000571278074 -877.392761976433 -0.000029364218 -877.392771462103 -0.000009485670 -877.392877736417 -0.000106274315 -877.392875267584 0.000002468834 -877.392878305694 -0.000003038110 -877.392878248941 0.000000056752 -877.392878360218 -0.000000111276 -877.392878365516 -0.000000005299 -877.392878365735 -0.000000000219 -877.392878365740 -0.000000000004 -877.392878365736 0.000000000004 -877.392878366 20 8.732526085462e+02 -4.602080381539e+03 1.574477936761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138741. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 1.13D+03 2.69D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 2.59D+02 3.42D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.15D+00 1.02D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.41D-03 3.15D-03. 79 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 2.24D-07 4.60D-05. 19 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 1.59D-11 4.07D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 2.71D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.183 5.272 200.463 0.254 -0.091 66.969 654.048 84.784 489.661 1.225 0.154 99.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1841.900S 2017-07-21T14:13:17.000+02:00 -18.84302 -18.82456 -18.80738 -18.73322 -10.00234 -9.99228 -9.99061 -9.98773 -9.98062 -9.94188 -9.93180 -9.93021 -9.93000 -9.92825 -9.92713 -9.92430 -9.92168 -9.92072 -9.91628 -1.02668 -1.00714 -0.98032 -0.92599 -0.80826 -0.79636 -0.75002 -0.71935 -0.70180 -0.69481 -0.68566 -0.61776 -0.60777 -0.58997 -0.56651 -0.54659 -0.52402 -0.51541 -0.49835 -0.48396 -0.46242 -0.44774 -0.43363 -0.42207 -0.42062 -0.41051 -0.40342 -0.39737 -0.38535 -0.37918 -0.35808 -0.35263 -0.34998 -0.34880 -0.33938 -0.33579 -0.33263 -0.33187 -0.31771 -0.30925 -0.30522 -0.25878 -0.24219 -0.23441 -0.22023 -0.19982 -0.19324 -0.10307 -0.06954 -0.05239 -0.04645 -0.01372 -0.00370 0.03488 0.04172 0.05293 0.08388 0.09065 0.09596 0.10706 0.12006 0.12151 0.12610 0.13286 0.14144 0.15026 0.15895 0.16605 0.17629 0.18339 0.19408 0.20326 0.21352 0.21985 0.23539 0.23689 0.24342 0.24984 0.25761 0.25928 0.27217 0.27553 0.28128 0.30323 0.30517 0.30674 0.30875 0.31814 0.32858 0.32951 0.33636 0.34232 0.34511 0.35016 0.36103 0.36664 0.36853 0.37417 0.37895 0.38078 0.38484 0.39115 0.40013 0.40072 0.40312 0.41256 0.41732 0.44101 0.44544 0.45537 0.46626 0.47106 0.48121 0.48726 0.49524 0.51463 0.51757 0.53342 0.54400 0.56426 0.58434 0.59230 0.61085 0.61590 0.62390 0.63941 0.64139 0.65781 0.67305 0.68924 0.70047 0.71965 0.73869 0.75612 0.77637 0.80333 0.82365 0.82516 0.83241 0.85315 0.85961 0.87328 0.89142 0.91081 0.93327 0.94370 0.94513 0.95835 0.96616 0.97968 0.99869 1.03486 1.04525 1.07109 1.07404 1.09366 1.11799 1.12683 1.13796 1.15151 1.20313 1.23655 1.25180 1.30117 1.31262 1.39394 1.46758 1.47069 1.68624 1.69219 1.73468 1.74811 22.21866 22.38180 22.46466 22.50358 22.54872 22.55079 22.56311 22.59064 22.65412 22.66189 22.67230 22.70004 22.73344 22.76097 22.77212 41.48608 41.50818 41.51590 41.57290 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 O O O O 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 -0.307774 -0.251658 -0.489194 -0.414595 0.235330 0.190180 0.406614 0.189264 -0.420502 0.136690 -0.491352 -0.356301 -0.389559 -0.357730 0.187834 -0.329993 -0.248592 -0.209079 0.138139 0.246527 0.265425 0.234379 0.282094 0.254657 0.258938 0.236928 0.235375 0.378238 0.389716 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 O O O O C C C C C C C C C C C C C C C -0.307774 -0.251658 -0.110956 -0.024879 0.235330 0.190180 0.406614 0.189264 -0.173975 0.136690 -0.225927 -0.074207 -0.155180 -0.103073 0.187834 -0.071055 -0.011664 0.026296 0.138139 0.00000 -5.83996394e-01 -2.35911217e+00 3.87317477e-03 3.31182600e+02 5.27238133e+00 2.00462954e+02 2.54244995e-01 -9.05309551e-02 6.69691110e+01 -5.7036 -1.1041 -0.0004 0.0003 0.0006 8.9658 16.1847 48.3150 89.2983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8868 48.3058 89.2981 107.6860 149.1044 156.1645 215.5083 237.2886 256.1648 263.7457 277.8770 284.3152 304.5283 339.0452 427.9279 437.9959 442.2939 490.3826 495.4024 518.0561 519.3455 558.2415 562.7596 571.1778 588.0948 637.5645 662.2380 665.0158 724.0973 729.7664 758.1836 768.0396 780.2732 815.5687 819.7928 841.9496 861.0814 877.6903 882.8790 921.1929 948.3611 970.1617 1001.7746 1009.7269 1028.8474 1076.6497 1077.0416 1128.2799 1136.1302 1163.0471 1174.5940 1194.0230 1202.2132 1243.0654 1258.7954 1270.6812 1303.0839 1326.4397 1344.1261 1399.3372 1409.6811 1443.5416 1448.3052 1461.4033 1517.3984 1553.7687 1574.1629 1602.6032 1615.4264 1622.2794 1626.1013 3138.7604 3151.5112 3155.2564 3158.8984 3164.1951 3174.7803 3181.1538 3189.9637 3517.2908 3624.8561 5.1917 6.6951 6.3004 6.2407 6.0091 4.7560 5.2868 8.6763 5.6525 2.2750 1.6466 5.1407 8.4809 5.7278 3.3867 3.1582 5.8768 7.2543 8.3479 1.9071 1.5203 5.0507 6.8890 7.7532 5.9269 6.8565 3.5057 4.0635 5.9405 3.3925 2.6452 5.8416 1.4139 6.4236 1.4946 7.1349 1.5396 1.5811 1.5247 5.1312 1.3709 1.3672 1.3308 3.0240 2.0927 2.3437 3.5148 1.5800 1.3872 1.1998 1.2863 1.7937 2.5279 2.1453 1.8843 1.5347 1.9643 4.8852 2.1588 10.3959 3.5035 4.1835 3.1537 2.6953 3.6183 8.9525 6.9469 6.1461 7.1162 7.3937 7.5351 1.0860 1.0899 1.0912 1.0887 1.0952 1.1004 1.0967 1.0908 1.0648 1.0667 0.0008 0.0092 0.0296 0.0426 0.0787 0.0683 0.1447 0.2878 0.2185 0.0932 0.0749 0.2448 0.4634 0.3879 0.3654 0.3570 0.6773 1.0278 1.2071 0.3016 0.2416 0.9274 1.2854 1.4903 1.2077 1.6421 0.9058 1.0588 1.8351 1.0645 0.8959 2.0303 0.5072 2.5174 0.5918 2.9800 0.6726 0.7176 0.7002 2.5655 0.7265 0.7582 0.7869 1.8165 1.3051 1.6007 2.4022 1.1851 1.0550 0.9562 1.0456 1.5067 2.1526 1.9531 1.7592 1.4600 1.9652 5.0642 2.2980 11.9938 4.1020 5.1363 3.8976 3.3916 4.9086 12.7340 10.1424 9.3004 10.9413 11.4648 11.7390 6.3039 6.3777 6.4005 6.4008 6.4607 6.5350 6.5388 6.5401 7.7616 8.2577 0.0811 0.0111 0.1977 3.5465 0.0076 2.0678 2.3594 0.6132 6.6797 58.0880 117.7507 3.5710 16.7385 2.4944 0.9676 8.6041 5.1921 0.3812 2.7928 82.0578 64.8606 8.5546 9.5231 11.8276 27.2465 0.4582 1.5429 6.8966 0.5644 2.3100 18.8338 27.0316 82.6980 13.5665 18.8776 32.8658 58.6664 16.5044 2.0800 14.8449 0.0074 3.0487 0.2900 5.7696 16.3928 215.6327 4.7778 15.0856 37.4440 0.1697 111.6610 398.7237 10.9240 68.1709 43.2942 12.1565 66.6321 439.1738 48.8778 12.4193 11.3104 12.2970 72.0634 8.1897 164.7527 194.7412 40.7894 248.7382 190.2149 70.7870 44.3652 3.3121 4.9679 6.7778 2.4986 10.4944 22.2991 3.4420 5.0770 156.4570 55.7830 8 8 8 8 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 0.00 0.00 -0.08 0.00 0.00 0.20 0.00 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