Gaussian 09 GINC-KIMIK2133 CBGUSER 000022984 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.2172999999998 0 1 AuxInfo=1/0/N:23,21,22,20,18,16,17,11,13,10,19,12,15,14,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s2s11s12;s3s10s13;s10;s1s16;s11;s9s12;s17s18;s13;s19;s21s22;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5091.inp" -scrdir="/scratch/" chk=000022984.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 000022984 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 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 3 4 7 8 9 10 10 10 11 11 12 12 12 13 13 16 16 17 18 18 19 20 21 21 22 22 23 4 5 6 17 14 15 30 9 9 19 11 15 16 14 18 13 14 19 15 21 17 24 20 20 25 22 26 23 27 23 28 29 1.6343 1.4557 1.4546 1.7461 1.2245 1.2247 0.986 1.2526 1.2526 1.4246 1.3965 1.4773 1.4 1.4773 1.4 1.3964 1.4772 1.4 1.4771 1.4001 1.3953 1.0867 1.3935 1.3951 1.0867 1.3951 1.0864 1.3952 1.0866 1.3933 1.0878 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 7 7 8 11 11 15 10 10 14 13 13 14 12 12 15 2 2 11 3 3 10 10 10 17 1 1 16 11 11 20 9 9 12 17 17 18 13 13 23 19 19 23 21 21 22 1 1 1 1 1 1 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 17 6 17 17 30 8 19 19 15 16 16 14 18 18 14 19 19 15 21 21 11 12 12 10 13 13 17 24 24 16 20 20 20 25 25 12 22 22 18 26 26 23 27 27 23 28 28 22 29 29 107.0326 107.8316 105.9879 120.7873 107.3543 106.9781 115.2444 122.3923 118.8035 118.8042 120.4801 119.9157 119.6042 120.4742 119.9182 119.6076 120.4778 119.9164 119.6058 120.4847 119.9158 119.5994 118.4303 122.5271 119.0426 120.5041 120.4553 119.0405 119.9804 120.0146 120.0034 119.9776 119.9208 120.1016 119.9843 121.4753 118.5404 123.8827 116.1333 119.984 120.0998 121.2979 118.6005 119.9738 121.3421 118.6841 120.0998 121.0229 118.8773 120.1102 119.9244 119.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 17 4 4 5 5 6 6 7 7 8 8 15 15 16 16 11 11 16 16 11 11 15 15 10 10 18 18 10 10 14 14 14 14 19 19 13 13 19 19 13 13 14 14 12 12 21 21 12 12 15 15 10 10 24 24 1 1 16 16 11 11 25 25 9 9 12 12 13 13 27 27 19 19 28 28 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 4 4 4 17 17 17 17 17 17 19 19 19 19 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 21 21 21 21 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 30 30 30 16 20 16 20 16 20 12 22 12 22 14 18 14 18 3 13 3 13 17 24 17 24 2 12 2 12 20 25 20 25 15 21 15 21 2 11 2 11 9 22 9 22 3 10 3 10 23 27 23 27 1 20 1 20 18 26 18 26 17 26 17 26 23 28 23 28 22 29 22 29 21 29 21 29 65.5562 -65.8117 179.905 -90.0731 90.0024 24.0545 -155.87 155.0585 -24.8659 -89.9773 89.9473 89.9973 -90.0781 0.0378 -179.9568 -179.977 0.0283 179.9019 -0.0152 -0.0833 179.9996 -0.0265 179.505 179.9587 -0.5097 179.8778 -0.0506 -0.1275 179.9441 -0.0165 -179.9039 179.9888 0.1014 -0.0193 -179.9952 179.9476 -0.0283 -179.8842 0.0411 0.1488 -179.9258 179.9386 0.0168 -0.0942 179.9839 -179.9114 0.0057 0.0646 179.9817 0.012 -179.9969 -179.9641 0.027 -179.9115 0.0128 0.5569 -179.5188 179.9235 -0.5616 -0.0009 179.514 0.0027 -179.5252 179.8934 0.3655 -179.9166 0.0481 0.0111 179.9758 0.0159 -179.9988 -179.9754 0.0099 -0.0275 179.9872 -179.993 0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64049 LenC2= 10127 LenP2D= 32711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.28D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00904 0.01067 0.01333 0.01375 0.01632 0.01757 0.01766 0.01811 0.01854 0.01884 0.01933 0.02035 0.02114 0.02119 0.02119 0.02121 0.02132 0.02156 0.02161 0.02166 0.02168 0.02236 0.04087 0.04519 0.07874 0.10196 0.11480 0.13539 0.15387 0.15820 0.15974 0.15999 0.16000 0.16002 0.16010 0.18410 0.20315 0.20695 0.22157 0.22502 0.23134 0.23663 0.24431 0.24850 0.24944 0.24997 0.25000 0.25001 0.25004 0.25009 0.25030 0.26910 0.27142 0.29520 0.33443 0.34365 0.35064 0.35149 0.35179 0.35203 0.35218 0.35234 0.35286 0.35721 0.40070 0.40497 0.41875 0.42052 0.43264 0.44651 0.45795 0.45931 0.46036 0.46253 0.46573 0.46704 0.47309 0.50443 0.58592 0.74940 0.82307 0.93355 0.93371 0.93731 RFO step: Lambda=-1.25167768D-06. 1 2 3 0.00134809 0.00000166 0.00000000 0.00000166 0.00000121 0.00000121 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 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 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 3.50378 3.05371 3.05669 3.55583 2.39565 2.39610 1.89296 2.42628 2.42625 2.82353 2.69077 2.82544 2.67714 2.83114 2.67782 2.69944 2.82346 2.67977 2.83305 2.67350 2.63830 2.06938 2.65886 2.66108 2.06734 2.65987 2.06791 2.66198 2.06723 2.66964 2.06793 2.06736 1.90531 1.90391 1.64883 2.11345 1.92410 1.91133 1.88580 2.19960 2.03958 2.03950 2.11503 2.09502 2.07313 2.11566 2.09923 2.06829 2.11165 2.05244 2.11909 2.11547 2.10580 2.06192 2.10879 2.11876 2.05564 2.11539 2.11488 2.05292 2.05087 2.09226 2.13997 2.06243 2.05083 2.16980 2.09950 2.06846 2.11522 2.13333 2.01836 2.13150 2.05193 2.10251 2.12864 2.09917 2.06177 2.12224 2.08223 2.09192 2.10904 2.09524 2.10083 2.08712 1.15522 -1.18927 3.13164 -1.55285 1.60488 0.40756 -2.71789 2.77441 -0.35104 -1.61936 1.52252 1.61786 -1.52345 -0.00197 -3.13796 -3.13997 0.00721 -3.13863 0.00119 -0.00057 3.13925 -0.00421 -3.13215 3.14088 0.01295 -3.13922 0.00131 -0.00313 3.13740 -0.00730 3.13760 3.13973 0.00145 -0.00083 3.14100 3.14138 0.00003 3.14062 0.00010 -0.00162 3.14105 -3.14133 -0.00005 0.00088 -3.14102 3.14004 0.00021 -0.00179 3.14157 -0.00001 3.14148 -3.14137 0.00012 -3.12284 0.00142 0.00469 3.12895 3.12287 -0.00307 -0.00149 -3.12743 0.00437 3.13006 -3.14062 -0.01493 3.14134 -0.00014 0.00004 -3.14144 0.00000 3.14143 -3.14148 -0.00006 -0.00001 -3.14144 3.14147 0.00004 0.00004 -0.00032 -0.00038 0.00002 0.00012 0.00009 -0.00003 0.00046 0.00045 0.00016 0.00001 -0.00005 -0.00003 -0.00008 0.00001 -0.00002 -0.00004 -0.00009 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00004 0.00007 -0.00013 -0.00006 0.00005 0.00001 0.00010 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00005 -0.00004 0.00008 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00005 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00023 -0.00050 -0.00051 -0.00032 0.00015 0.00010 0.00001 0.00064 0.00064 0.00056 0.00000 0.00000 -0.00015 -0.00005 -0.00003 -0.00009 0.00017 0.00001 0.00009 0.00005 0.00009 0.00001 0.00003 -0.00009 0.00000 0.00003 0.00002 -0.00008 0.00001 -0.00015 -0.00001 0.00000 -0.00001 0.00010 -0.00009 -0.00011 0.00009 0.00002 0.00079 -0.00070 0.00032 0.00033 0.00002 -0.00002 0.00000 0.00008 -0.00009 0.00001 0.00002 -0.00016 0.00014 0.00005 0.00008 -0.00013 -0.00005 0.00016 -0.00009 0.00005 0.00000 -0.00007 0.00024 -0.00013 -0.00011 0.00016 0.00019 -0.00035 0.00004 -0.00013 0.00009 0.00002 -0.00012 0.00011 0.00017 -0.00027 0.00010 0.00001 -0.00018 0.00017 -0.00001 -0.00011 0.00013 -0.00003 0.00009 -0.00007 -0.00070 -0.00062 -0.00064 0.00080 0.00071 0.00077 0.00068 0.00071 0.00063 -0.00016 -0.00010 0.00041 0.00048 -0.00054 -0.00028 -0.00038 -0.00012 -0.00071 0.00052 -0.00087 0.00036 -0.00001 -0.00011 0.00015 0.00005 -0.00084 0.00047 -0.00110 0.00022 0.00018 -0.00010 0.00043 0.00015 0.00043 0.00023 0.00027 0.00007 0.00091 -0.00042 0.00108 -0.00025 0.00005 -0.00002 -0.00011 -0.00018 0.00077 -0.00046 0.00096 -0.00027 -0.00008 0.00003 -0.00026 -0.00016 0.00000 0.00010 0.00010 0.00020 0.00006 -0.00006 -0.00004 -0.00016 -0.00010 0.00002 0.00019 0.00030 -0.00010 -0.00004 -0.00004 0.00002 0.00002 0.00004 -0.00009 -0.00007 0.00004 0.00001 -0.00003 -0.00005 0.00033 -0.00032 -0.00037 -0.00003 0.00002 0.00003 -0.00008 0.00016 0.00015 -0.00004 0.00007 -0.00010 0.00002 -0.00020 0.00005 0.00002 -0.00024 -0.00020 -0.00004 0.00004 -0.00001 0.00000 0.00005 -0.00008 0.00001 -0.00011 0.00001 0.00002 0.00000 0.00018 -0.00003 -0.00001 0.00015 0.00037 -0.00054 -0.00016 0.00016 -0.00007 -0.00002 0.00048 -0.00022 -0.00025 -0.00004 -0.00003 0.00007 -0.00001 0.00000 0.00001 0.00004 -0.00008 0.00004 -0.00007 -0.00001 0.00009 0.00008 -0.00014 0.00005 -0.00002 -0.00001 0.00003 0.00002 -0.00006 0.00005 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00022 -0.00004 0.00026 0.00003 0.00000 -0.00003 0.00001 -0.00009 0.00008 -0.00019 -0.00001 0.00019 0.00001 -0.00004 0.00003 -0.00156 -0.00178 -0.00157 0.00134 0.00122 0.00131 0.00119 0.00118 0.00106 0.00004 -0.00001 -0.00008 -0.00014 0.00008 -0.00016 0.00003 -0.00021 0.00017 -0.00001 0.00021 0.00003 0.00050 -0.00019 0.00045 -0.00023 0.00005 -0.00008 0.00028 0.00015 -0.00009 0.00049 -0.00032 0.00026 0.00003 0.00007 0.00007 0.00010 -0.00010 0.00003 -0.00014 -0.00001 -0.00022 -0.00016 -0.00018 -0.00013 -0.00022 -0.00004 -0.00026 -0.00008 -0.00003 -0.00003 0.00001 0.00001 -0.00066 -0.00053 0.00005 0.00018 0.00037 -0.00005 0.00024 -0.00018 0.00008 0.00050 -0.00051 -0.00009 0.00019 0.00007 0.00014 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00006 -0.00007 0.00006 0.00005 0.00056 -0.00081 -0.00089 -0.00035 0.00017 0.00013 -0.00007 0.00080 0.00079 0.00052 0.00007 -0.00010 -0.00013 -0.00024 0.00001 -0.00007 -0.00006 -0.00020 0.00005 0.00009 0.00007 0.00001 0.00008 -0.00017 0.00001 -0.00007 0.00003 -0.00006 0.00000 0.00003 -0.00005 -0.00001 0.00014 0.00047 -0.00063 -0.00027 0.00026 -0.00004 0.00077 -0.00023 0.00010 0.00009 -0.00002 -0.00005 0.00007 0.00007 -0.00009 0.00002 0.00006 -0.00024 0.00018 -0.00003 0.00007 -0.00004 0.00003 0.00002 -0.00005 0.00004 0.00000 -0.00004 0.00026 -0.00019 -0.00006 0.00020 0.00016 -0.00036 0.00004 -0.00012 0.00008 -0.00021 -0.00016 0.00037 0.00020 -0.00027 0.00008 0.00002 -0.00027 0.00025 -0.00020 -0.00012 0.00032 -0.00002 0.00006 -0.00004 -0.00226 -0.00240 -0.00221 0.00214 0.00193 0.00208 0.00187 0.00189 0.00169 -0.00012 -0.00011 0.00033 0.00034 -0.00047 -0.00044 -0.00035 -0.00033 -0.00054 0.00051 -0.00066 0.00039 0.00048 -0.00030 0.00060 -0.00018 -0.00079 0.00039 -0.00082 0.00037 0.00008 0.00039 0.00011 0.00041 0.00046 0.00030 0.00034 0.00018 0.00081 -0.00039 0.00093 -0.00026 -0.00017 -0.00018 -0.00029 -0.00030 0.00055 -0.00050 0.00070 -0.00035 -0.00010 0.00000 -0.00025 -0.00015 -0.00066 -0.00043 0.00015 0.00037 0.00042 -0.00011 0.00020 -0.00033 -0.00001 0.00052 -0.00032 0.00021 0.00009 0.00004 0.00010 0.00005 0.00002 0.00006 -0.00009 -0.00005 -0.00002 -0.00006 0.00004 0.00000 3.50433 3.05290 3.05580 3.55549 2.39582 2.39623 1.89289 2.42708 2.42705 2.82405 2.69083 2.82534 2.67700 2.83090 2.67783 2.69936 2.82340 2.67957 2.83310 2.67359 2.63838 2.06938 2.65895 2.66091 2.06736 2.65980 2.06794 2.66192 2.06723 2.66966 2.06788 2.06734 1.90545 1.90438 1.64820 2.11318 1.92435 1.91129 1.88657 2.19938 2.03968 2.03959 2.11501 2.09497 2.07319 2.11573 2.09914 2.06831 2.11172 2.05220 2.11927 2.11544 2.10587 2.06188 2.10882 2.11878 2.05559 2.11543 2.11487 2.05288 2.05113 2.09206 2.13991 2.06264 2.05099 2.16944 2.09954 2.06835 2.11529 2.13312 2.01820 2.13187 2.05213 2.10224 2.12872 2.09919 2.06150 2.12249 2.08203 2.09180 2.10936 2.09522 2.10088 2.08708 1.15296 -1.19167 3.12944 -1.55072 1.60681 0.40963 -2.71602 2.77631 -0.34935 -1.61948 1.52242 1.61819 -1.52311 -0.00243 -3.13841 -3.14032 0.00689 -3.13917 0.00170 -0.00123 3.13964 -0.00373 -3.13244 3.14147 0.01276 -3.14002 0.00170 -0.00394 3.13777 -0.00722 3.13799 3.13984 0.00186 -0.00037 3.14131 -3.14147 0.00021 3.14143 -0.00029 -0.00068 3.14079 -3.14150 -0.00023 0.00059 -3.14132 3.14058 -0.00029 -0.00109 3.14122 -0.00011 3.14148 3.14157 -0.00003 -3.12349 0.00099 0.00484 3.12932 3.12329 -0.00317 -0.00129 -3.12776 0.00436 3.13058 -3.14094 -0.01472 3.14143 -0.00010 0.00014 -3.14139 0.00002 3.14148 -3.14157 -0.00011 -0.00003 -3.14150 3.14150 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000071 0.009242 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.237088e-06 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 1 1 1 1 2 3 4 7 8 9 10 10 10 11 11 12 12 12 13 13 16 16 17 18 18 19 20 21 21 22 22 23 4 5 6 17 14 15 30 9 9 19 11 15 16 14 18 13 14 19 15 21 17 24 20 20 25 22 26 23 27 23 28 29 1.8541 1.616 1.6175 1.8817 1.2677 1.268 1.0017 1.2839 1.2839 1.4941 1.4239 1.4952 1.4167 1.4982 1.417 1.4285 1.4941 1.4181 1.4992 1.4148 1.3961 1.0951 1.407 1.4082 1.094 1.4075 1.0943 1.4087 1.0939 1.4127 1.0943 1.094 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 4 5 5 6 1 7 7 8 11 11 15 10 10 14 13 13 14 12 12 15 2 2 11 3 3 10 10 10 17 1 1 16 11 11 20 9 9 12 17 17 18 13 13 23 19 19 23 21 21 22 1 1 1 1 1 1 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 17 6 17 17 30 8 19 19 15 16 16 14 18 18 14 19 19 15 21 21 11 12 12 10 13 13 17 24 24 16 20 20 20 25 25 12 22 22 18 26 26 23 27 27 23 28 28 22 29 29 109.1665 109.0861 94.4709 121.0917 110.2426 109.5112 108.0483 126.0279 116.8593 116.8548 121.1825 120.0358 118.7814 121.2183 120.2769 118.5041 120.9889 117.596 121.4152 121.2074 120.6534 118.1392 120.8246 121.396 117.7793 121.2029 121.1735 117.6235 117.5062 119.8775 122.6115 118.1687 117.5037 124.3205 120.2923 118.5143 121.1931 122.2306 115.6435 122.126 117.5669 120.4649 121.9619 120.2738 118.1307 121.5956 119.3027 119.8581 120.8392 120.0482 120.3686 119.5833 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 6 17 4 4 5 5 6 6 7 7 8 8 15 15 16 16 11 11 16 16 11 11 15 15 10 10 18 18 10 10 14 14 14 14 19 19 13 13 19 19 13 13 14 14 12 12 21 21 12 12 15 15 10 10 24 24 1 1 16 16 11 11 25 25 9 9 12 12 13 13 27 27 19 19 28 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 4 4 4 17 17 17 17 17 17 19 19 19 19 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 21 21 21 21 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 30 30 30 16 20 16 20 16 20 12 22 12 22 14 18 14 18 3 13 3 13 17 24 17 24 2 12 2 12 20 25 20 25 15 21 15 21 2 11 2 11 9 22 9 22 3 10 3 10 23 27 23 27 1 20 1 20 18 26 18 26 17 26 17 26 23 28 23 28 22 29 22 29 21 29 21 66.189 -68.1403 179.4298 -88.9719 91.953 23.3512 -155.7239 158.9621 -20.113 -92.7826 87.2341 92.6964 -87.287 -0.1126 -179.792 -179.9073 0.4134 -179.8301 0.0684 -0.0329 179.8656 -0.2414 -179.4587 179.959 0.7417 -179.8641 0.0749 -0.1792 179.7598 -0.4185 179.7712 179.8935 0.0833 -0.0476 179.9662 -180.0121 0.0018 179.9443 0.0057 -0.0925 179.9688 -179.985 -0.0027 0.0507 -179.967 179.9108 0.0122 -0.1027 179.9987 -0.0005 179.9935 180.013 0.0069 -178.9254 0.0813 0.2689 179.2756 178.9275 -0.1757 -0.0853 -179.1884 0.2506 179.3394 -179.9443 -0.8555 179.9856 -0.0079 0.0022 -179.9914 0.0 179.9904 -179.9938 -0.0033 -0.0008 -179.9914 179.9927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2172999999998 AuxInfo=1/0/N:23,21,22,20,18,16,17,11,13,10,19,12,15,14,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s2s11s12;s3s10s13;s10;s1s16;s11;s9s12;s17s18;s13;s19;s21s22;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.680403 0.000000 5.323420 5.343642 0.000000 1.634324 7.296422 5.882376 0.000000 1.455668 7.433195 4.987423 2.486703 0.000000 1.454551 7.040299 6.541019 2.498525 2.530261 0.000000 9.352216 2.982881 6.723940 9.750214 9.996189 9.884134 0.000000 9.350131 2.982328 6.723965 10.095616 9.869236 9.750422 2.195180 0.000000 8.941358 2.632962 6.067743 9.523480 9.465868 9.479736 1.252561 1.252566 0.000000 4.028799 3.586755 2.349241 4.730011 4.314913 4.965758 5.776982 5.776371 5.219877 0.000000 4.539727 2.324733 3.603104 5.232324 5.164399 5.154925 4.881246 4.879854 4.402092 1.396460 0.000000 6.864770 2.372089 3.602615 7.476194 7.202600 7.626597 3.231516 3.231666 2.492646 2.903965 2.546235 0.000000 6.538040 3.617582 2.348553 7.133626 6.619947 7.499912 4.471059 4.471800 3.752642 2.546104 2.903960 1.396402 0.000000 6.016981 1.224529 4.119712 6.656326 6.601777 6.586745 3.463687 3.462631 2.925765 2.494999 1.477303 1.477191 2.494896 0.000000 5.208390 4.118974 1.224717 5.825297 5.185359 6.278066 5.638410 5.638635 4.987343 1.477255 2.495030 2.494919 1.477118 2.894996 0.000000 2.725853 4.744852 2.795206 3.507963 2.933278 3.830222 7.109847 7.109076 6.593936 1.399954 2.420736 4.303720 3.823795 3.777698 2.487056 0.000000 1.746105 4.966371 4.189240 2.700354 2.585373 2.578348 7.622805 7.621240 7.195354 2.420492 2.793623 5.158830 4.966596 4.270886 3.769164 1.395265 0.000000 4.023213 2.755543 4.768673 4.724010 4.970783 4.301053 5.608708 5.606329 5.267149 2.420803 1.399995 3.823984 4.303757 2.487176 3.777758 2.792917 2.416204 0.000000 8.244777 2.833307 4.767970 8.832584 8.598875 8.955586 2.306031 2.306044 1.424579 4.303795 3.824020 1.400027 2.420759 2.487083 3.777639 5.703647 6.525000 4.973208 0.000000 2.723606 4.149735 4.999726 3.505280 3.836634 2.925515 6.969997 6.967726 6.627283 2.793719 2.420437 4.966672 5.158790 3.769147 4.270933 2.416365 1.393486 1.395105 6.219656 0.000000 7.695356 4.790462 2.794103 8.246411 7.604863 8.739064 4.940895 4.942313 4.215213 3.823887 4.303826 2.420785 1.400065 3.777684 2.486972 4.972982 6.219576 5.703720 2.792896 6.524979 0.000000 9.184021 4.226814 4.998710 9.747901 9.372708 10.010576 3.123152 3.124169 2.393024 5.158806 4.966705 2.420471 2.793684 3.769058 4.270761 6.524883 7.517397 6.219656 1.395116 7.387141 2.416274 0.000000 8.942963 5.030817 4.188103 9.488187 8.933766 9.914635 4.390770 4.392431 3.684798 4.966580 5.158795 2.793550 2.420476 4.270700 3.768991 6.219473 7.387071 6.524922 2.416051 7.517347 1.395227 1.393299 0.000000 2.868654 5.704764 2.496137 3.548282 2.560017 4.170401 7.886485 7.888374 7.337466 2.159373 3.405590 4.926400 4.163399 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74093 1.22755 0.97493 1.00613 1.17637 0.31953 1.80082 1.80126 1.79662 0.20793 0.20672 0.20891 0.76256 0.77119 0.70620 0.50043 0.23750 0.42040 1.13248 0.85914 0.97563 0.86165 1.33719 1.11045 0.94235 0.39311 0.20209 0.32810 1.13247 0.85917 0.97564 0.85482 1.32456 1.12068 0.94511 0.39117 0.21464 0.32953 1.13231 0.85947 0.93747 0.93948 1.08115 1.33616 1.05396 0.35805 0.53722 0.36871 1.13256 0.85902 0.96166 1.01257 1.23732 0.98937 1.17399 0.46390 0.28665 0.40643 1.13256 0.85902 0.96137 1.01161 1.19798 1.03717 1.16701 0.43202 0.32304 0.40266 1.13273 0.85878 0.99377 0.91491 1.07249 1.21653 1.01318 0.35275 0.36742 0.22289 1.13273 0.85878 0.99383 0.91501 1.06965 1.21529 1.01713 0.35103 0.36657 0.22495 1.15951 0.83055 0.89206 0.61556 0.99399 1.01455 0.96003 0.28289 0.19137 0.06685 1.17428 0.81362 0.75353 0.46246 0.92895 0.92870 0.78489 -0.09223 -0.23082 0.22219 1.17431 0.81362 0.75860 0.46303 0.92659 0.94270 0.76297 -0.13364 -0.25123 0.21673 1.17425 0.81362 0.75140 0.48591 0.91103 0.93862 0.79949 0.01090 -0.16330 0.22157 1.17429 0.81364 0.75594 0.45567 0.92535 0.93390 0.78082 -0.13647 -0.24915 0.22085 1.17443 0.81354 0.78829 0.32988 0.94409 0.88663 0.71148 0.22765 0.11758 0.16520 1.17445 0.81355 0.78852 0.33928 0.94103 0.89107 0.70477 0.25822 0.12822 0.17151 1.17434 0.81382 0.75410 0.59181 0.92693 0.98280 0.71614 0.00917 0.19240 0.17118 1.17423 0.81383 0.74915 0.57558 0.85628 0.96335 0.85046 -0.07279 0.03328 0.24091 1.17435 0.81392 0.75603 0.56199 0.92329 0.97360 0.73220 0.03724 0.18380 0.20000 1.17424 0.81373 0.76895 0.28835 0.94430 0.83911 0.84021 -0.11947 -0.06266 0.18564 1.17437 0.81394 0.75715 0.55467 0.95237 0.94546 0.72413 0.01543 0.06621 0.19661 1.17435 0.81393 0.75731 0.56800 0.93026 0.97158 0.72504 0.06830 0.19126 0.19448 1.17435 0.81399 0.75777 0.55633 0.96174 0.92235 0.74913 0.17807 0.00267 0.21678 1.17438 0.81407 0.75911 0.52674 0.94417 0.94202 0.73629 0.03722 0.04751 0.22505 0.50479 0.16453 0.51041 0.18326 0.51050 0.19385 0.51189 0.18644 0.51295 0.21398 0.51635 0.22250 0.46162 0.11382 -1.6134 -3.1961 1.9721 4.0874 -136.1020 -146.3759 -142.6274 27.3729 14.7356 -0.8567 5.5998 -4.6742 -0.9256 27.3729 14.7356 -0.8567 -153.7845 -6.4698 -2.7392 -55.5124 -107.9042 104.3738 -28.7060 -5.1377 4.6303 -2.9746 -8803.2103 -1929.4277 -335.4174 233.6744 706.3514 206.9178 -1.4461 -1.3476 -1.3194 -2088.4349 -1725.6917 -400.8995 -19.4786 24.2699 -9.3414 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 0 326.2172999999998 AuxInfo=1/0/N:23,21,22,20,18,16,17,11,13,10,19,12,15,14,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s2s11s12;s3s10s13;s10;s1s16;s11;s9s12;s17s18;s13;s19;s21s22;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.869930 0.000000 5.448561 5.510199 0.000000 1.854118 7.278093 5.838234 0.000000 1.615953 7.782672 5.172996 2.831329 0.000000 1.617530 7.325731 6.855782 2.831165 2.815553 0.000000 9.596332 3.073310 6.876477 9.721875 10.381906 10.242663 0.000000 9.588742 3.072094 6.876100 10.139776 10.237425 10.112841 2.288254 0.000000 9.144943 2.669574 6.216722 9.492569 9.810792 9.802807 1.283931 1.283918 0.000000 4.139373 3.694184 2.409886 4.660749 4.556455 5.239954 5.905514 5.904281 5.321206 0.000000 4.655697 2.407922 3.694655 5.158676 5.432922 5.403931 5.007860 5.007328 4.489672 1.423892 0.000000 6.999432 2.411015 3.702097 7.388212 7.471337 7.903570 3.300942 3.300246 2.550186 2.934388 2.561921 0.000000 6.664738 3.697714 2.413133 7.046740 6.857257 7.790953 4.550609 4.549952 3.830862 2.561576 2.929587 1.428481 0.000000 6.153452 1.267726 4.242500 6.581970 6.891061 6.844524 3.568209 3.567662 2.993749 2.546237 1.498177 1.494112 2.543761 0.000000 5.324407 4.242241 1.267960 5.750595 5.401049 6.570396 5.761585 5.760571 5.099907 1.495161 2.543141 2.550952 1.499185 2.974542 0.000000 2.823145 4.867631 2.838493 3.472853 3.161675 4.102998 7.257918 7.257462 6.712580 1.416679 2.460454 4.350960 3.854239 3.841048 2.506421 0.000000 1.881667 5.027032 4.231803 2.742690 2.873344 2.861848 7.730428 7.729549 7.263455 2.404807 2.774202 5.157412 4.966190 4.272129 3.772547 1.396131 0.000000 4.132940 2.828359 4.872660 4.679901 5.246213 4.511254 5.752727 5.750242 5.360214 2.463748 1.417040 3.851204 4.346394 2.505753 3.840183 2.847457 2.407594 0.000000 8.405192 2.896520 4.847743 8.759186 8.883277 9.260500 2.369474 2.369407 1.494147 4.352089 3.876031 1.418074 2.434795 2.540090 3.826028 5.768459 6.551380 5.042815 0.000000 2.822345 4.236263 5.106982 3.506048 4.105764 3.121503 7.125463 7.124033 6.735824 2.845289 2.450315 5.012146 5.215685 3.806861 4.340391 2.478703 1.407010 1.408183 6.301710 0.000000 7.824316 4.879918 2.827422 8.160084 7.822966 9.041574 5.009275 5.008941 4.298939 3.846319 4.343951 2.470389 1.414754 3.841942 2.499931 5.004914 6.229405 5.760901 2.806964 6.594439 0.000000 9.355419 4.303584 5.078419 9.681517 9.654007 10.337166 3.159481 3.159835 2.456411 5.219236 5.034400 2.472851 2.829268 3.842115 4.327786 6.599175 7.557909 6.304017 1.407544 7.484714 2.443973 0.000000 9.093525 5.122423 4.235888 9.409686 9.176030 10.234443 4.445653 4.445737 3.766841 5.009928 5.217916 2.853234 2.448516 4.347345 3.803171 6.272562 7.414658 6.601570 2.433789 7.605694 1.408660 1.412712 0.000000 2.967408 5.833202 2.514352 3.558391 2.752879 4.451642 8.031907 8.028494 7.457412 2.179853 3.452103 4.979348 4.194020 4.723320 2.706271 1.095067 2.190040 3.942468 6.369353 3.474343 5.118228 7.020012 6.479445 0.000000 5.007441 2.473922 5.823529 5.494029 6.223682 5.125624 5.435158 5.431634 5.141554 3.443968 2.164465 4.161855 4.950195 2.677922 4.705822 3.941096 3.414884 1.093991 5.137964 2.185306 6.348025 6.494624 7.007921 5.036046 0.000000 2.922356 4.917097 6.172504 3.578453 4.398945 2.652916 7.851276 7.845747 7.524250 3.939057 3.454387 5.997106 6.288323 4.697769 5.433985 3.457038 2.176789 2.193601 7.230644 1.094290 7.675956 8.465845 8.656165 4.362439 2.554105 0.000000 7.829569 5.824089 2.461238 8.147710 7.620203 9.157878 6.079423 6.079007 5.392849 4.146940 4.938124 3.446906 2.158144 4.700739 2.661650 5.077742 6.408074 6.336107 3.900542 6.986689 1.093929 3.445876 2.189908 4.953528 7.046202 8.080809 0.000000 10.412304 4.957965 6.151422 10.723850 10.738769 11.352879 3.168957 3.169725 2.629256 6.284465 6.004012 3.456488 3.923496 4.710292 5.422085 7.674875 8.596312 7.210289 2.170791 8.446920 3.440664 1.094299 2.185915 8.113098 7.291963 9.394303 4.361378 0.000000 10.000095 6.194757 4.892149 10.293349 9.974162 11.195481 5.238510 5.238707 4.628262 5.981045 6.283690 3.947219 3.441765 5.441325 4.676152 7.179123 8.380036 7.677192 3.424299 8.645553 2.177008 2.172230 1.093999 7.276934 8.100800 9.706745 2.534902 2.513804 0.000000 2.364748 8.268795 6.638532 1.001713 3.053881 3.068210 10.712592 11.138501 10.493814 5.617878 6.152391 8.375983 7.988749 7.582218 6.656094 4.373667 3.652517 5.637538 9.750025 4.406798 9.060549 10.650038 10.334460 4.319863 6.418708 4.339780 8.985180 11.697481 11.191675 0.000000 0.5609346 0.1189526 0.1025207 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= 239 239 239 239 239 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64049 LenC2= 10032 LenP2D= 32245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.45D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1514.51139728256 -1514.62172430275 -0.110327020193 -1509.90215785882 4.719566443930 -1514.86928279425 -4.967124935434 -1513.42567387388 1.443608920369 -1515.26423212988 -1.838558255995 -1515.29377877164 -0.029546641761 -1515.30622912069 -0.012450349054 -1515.30602242371 0.000206696978 -1515.30795381587 -0.001931392155 -1515.30823970779 -0.000285891922 -1515.30825951215 -0.000019804361 -1515.30826393328 -0.000004421133 -1515.30823052162 0.000033411661 -1515.30822109816 0.000009423461 -1515.30823202472 -0.000010926562 -1515.30823237922 -0.000000354492 -1515.30823237080 0.000000008413 -1515.30823241758 -0.000000046774 -1515.30823243225 -0.000000014673 -1515.30823243310 -0.000000000847 -1515.30823243308 0.000000000019 -1515.30823243314 -0.000000000064 -1515.30823243311 0.000000000038 -1515.30823243 24 1.512077500809e+03 -7.574192179582e+03 2.539254228688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429043. IVT= 212650 IEndB= 212650 NGot= 4160749568 MDV= 3652417538 LenX= 3652417538 LenY= 3652353593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.34770908e-01 -1.25744142e+00 7.75870758e-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 16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.060835355 0.006766803 0.035623967 -0.027552478 0.058621575 0.000313095 0.022275110 -0.060905427 -0.000144734 0.005550746 0.000649122 0.086039488 0.027454357 -0.153060063 -0.067200893 0.074271585 0.138095880 -0.069277042 -0.008546520 0.008837333 0.046875621 -0.009329635 0.008987658 -0.046626570 0.005103822 0.019405359 -0.000135921 0.003570543 -0.002155962 -0.001782442 -0.001790493 0.001478296 0.000169385 0.003184712 0.018081134 -0.000178461 -0.001058900 -0.005619510 0.000083920 0.020772687 -0.033953989 0.000081854 -0.010351162 0.034283836 -0.000013304 0.009736440 -0.009100266 0.002204806 -0.048783430 0.001604655 0.015032386 0.003575069 0.007145776 -0.001652579 0.000758889 -0.030897939 0.000052865 0.002664601 0.015060182 0.002331897 -0.000944262 -0.011971910 0.000051506 -0.014231015 0.001521332 0.000170541 -0.001029347 -0.007665102 -0.000033821 0.000321519 -0.006533430 -0.000766576 -0.006283096 0.002245454 0.000074063 0.006485044 0.002155307 -0.000883908 0.007184921 -0.002473585 -0.000074329 -0.004297121 0.003964842 0.000024444 -0.003773946 -0.003500900 0.000013306 0.005896716 -0.001066463 -0.000372563 0.153060063 0.031979302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1515.39543974989 -1515.39550303927 -0.000063289382 -1515.39547256688 0.000030472392 -1515.39550356384 -0.000030996965 -1515.39550493799 -0.000001374149 -1515.39550540969 -0.000000471699 -1515.39550547813 -0.000000068439 -1515.39550547999 -0.000000001854 -1515.39550548023 -0.000000000244 -1515.39550548029 -0.000000000057 -1515.39550548031 -0.000000000026 -1515.39550548036 -0.000000000043 -1515.39550548 12 1.509451802751e+03 -7.458759036949e+03 2.483574129480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429043. IVT= 212650 IEndB= 212650 NGot= 4160749568 MDV= 3652417538 LenX= 3652417538 LenY= 3652353593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.342246 -18.826481 -18.826477 -18.823351 -18.806301 -18.806019 -18.803730 -18.801701 -14.235430 -10.041010 -10.038582 -10.014021 -10.004442 -9.987761 -9.981619 -9.981184 -9.979951 -9.976895 -9.975455 -9.974834 -9.969596 -9.967627 -9.963592 -7.932760 -5.952320 -5.951471 -5.949883 -1.135875 -1.025194 -1.000130 -0.996460 -0.981610 -0.939122 -0.922345 -0.859818 -0.852142 -0.789928 -0.772356 -0.754470 -0.747084 -0.692276 -0.676678 -0.661452 -0.632334 -0.616629 -0.587585 -0.555306 -0.542527 -0.534725 -0.503773 -0.501677 -0.494709 -0.489736 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57.408420 57.405994 57.407379 57.412712 57.404855 57.396775 57.403897 57.392978 57.395341 57.387764 57.381433 80.066907 105.861168 105.855353 105.853105 105.848267 105.840891 105.843138 105.838880 495.340302 1.509451802751D+03 PT3689.500S 2017-04-28T07:16:01.000+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 S O O O O O O O N C C C C C C C C C C C C C C H H H H H H H 1.134010 -0.142185 -0.147797 -0.603993 -0.523465 -0.524422 -0.145460 -0.144957 -0.007376 0.254429 0.326313 0.056510 0.325147 -0.158783 -0.210628 -0.332705 -0.184292 -0.356421 0.327595 -0.200351 -0.394517 -0.333176 -0.206569 0.330675 0.306330 0.295648 0.301669 0.273070 0.261145 0.424557 0.00000 -18.80602 -18.80373 -18.80170 -14.23543 -10.04101 -10.03858 -10.01402 -10.00444 -9.98776 -9.98162 -9.98118 -9.97995 -9.97690 -9.97546 -9.97483 -9.96960 -9.96763 -9.96359 -7.93276 -5.95232 -5.95147 -5.94988 -1.13587 -1.02519 -1.00013 -0.99646 -0.98161 -0.93912 -0.92234 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74108 1.22731 0.97831 1.00454 1.16247 0.54842 1.79824 1.79674 1.79481 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O O O N C C C C C C C C C C C C C C H H H H H H H 0.992600 -0.160318 -0.168710 -0.564052 -0.484351 -0.489860 -0.154764 -0.154608 0.002307 0.265885 0.313748 0.103656 0.306489 -0.156001 -0.215568 -0.339684 -0.069222 -0.353154 0.306452 -0.227311 -0.389653 -0.313636 -0.211583 0.331641 0.307839 0.298971 0.302501 0.272077 0.258377 0.389931 0.00000 -7.93874212e-01 -1.22651080e+00 5.79257102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0178 -3.1175 1.4723 3.9948 -143.3839 -146.7655 -143.5405 27.7123 12.8939 -1.4197 1.1794 -2.2022 1.0228 27.7123 12.8939 -1.4197 -218.1528 -5.9614 2.6535 -57.8041 -110.7582 101.7163 -27.8263 -5.1205 5.3814 -4.4755 -9725.5897 -2023.7623 -374.4482 271.7820 736.6251 224.2490 -6.3573 56.2321 -4.8580 -2173.8919 -1787.1281 -424.7623 -34.0254 36.7323 -4.6595 0 -1515.3955055 4.768E-9 1.17E-4 0.8768698,-1.6372646,0.7603949,20.6034307,9.5863346,-1.0555188 C01 [X(C14H7N1O7S1)] -0.7938742 -1.2265108 0.5792571 @ 0.000245014 0.000013964 -0.000257309 -0.000043027 0.000107262 0.000057279 0.000028636 -0.000084421 -0.000057778 0.000032887 0.000040234 0.000000741 -0.000025206 0.000310113 0.000084744 -0.000179156 -0.000320940 0.000093909 -0.000105134 0.000182030 0.000407507 -0.000123059 0.000176233 -0.000391811 0.000170728 -0.000212466 -0.000007250 0.000014288 -0.000087026 -0.000041377 -0.000106256 0.000028088 0.000053978 -0.000027378 0.000126163 0.000051779 -0.000007852 0.000014504 -0.000054869 0.000103513 -0.000167212 -0.000166266 -0.000012661 0.000136957 0.000180890 -0.000038435 0.000057113 -0.000031352 0.000036347 -0.000021919 0.000052565 0.000086187 -0.000001112 0.000005909 0.000153491 -0.000308721 0.000002345 -0.000107333 0.000013367 -0.000036038 -0.000073277 -0.000025154 -0.000014409 -0.000071107 0.000056205 -0.000006733 0.000059123 -0.000015867 0.000004698 -0.000007010 0.000001611 0.000007829 -0.000008909 -0.000002511 0.000010133 0.000010534 -0.000008370 0.000008225 0.000022340 0.000012275 -0.000001573 0.000021523 0.000018798 -0.000002159 0.000002870 0.000007673 0.000000300 -0.000051682 -0.000046870 0.000046094 326.2172999999998 AuxInfo=1/0/N:23,21,22,20,18,16,17,11,13,10,19,12,15,14,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s2s11s12;s3s10s13;s10;s1s16;s11;s9s12;s17s18;s13;s19;s21s22;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000022984 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H7NO7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2172999999998 0 1 AuxInfo=1/0/N:23,21,22,20,18,16,17,11,13,10,19,12,15,14,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s2s11s12;s3s10s13;s10;s1s16;s11;s9s12;s17s18;s13;s19;s21s22;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30859.inp" -scrdir="/scratch/" chk=000022984-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000022984 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 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000406 0.000119 0.074880 0.010942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.592568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1950.3376034829 252 592 252 85 85 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 30 30 30 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 0 326.2172999999998 AuxInfo=1/0/N:23,21,22,20,18,16,17,11,13,10,19,12,15,14,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s2s11s12;s3s10s13;s10;s1s16;s11;s9s12;s17s18;s13;s19;s21s22;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.869931 0.000000 5.448561 5.510200 0.000000 1.854118 7.278093 5.838234 0.000000 1.615953 7.782672 5.172995 2.831329 0.000000 1.617530 7.325732 6.855782 2.831165 2.815553 0.000000 9.596332 3.073310 6.876478 9.721875 10.381906 10.242664 0.000000 9.588743 3.072094 6.876101 10.139776 10.237425 10.112841 2.288254 0.000000 9.144944 2.669574 6.216723 9.492569 9.810792 9.802807 1.283932 1.283917 0.000000 4.139374 3.694183 2.409886 4.660750 4.556455 5.239955 5.905514 5.904281 5.321206 0.000000 4.655697 2.407922 3.694656 5.158676 5.432922 5.403931 5.007861 5.007329 4.489673 1.423892 0.000000 6.999433 2.411014 3.702098 7.388212 7.471337 7.903570 3.300942 3.300246 2.550186 2.934388 2.561921 0.000000 6.664738 3.697714 2.413134 7.046740 6.857257 7.790953 4.550610 4.549952 3.830863 2.561576 2.929587 1.428481 0.000000 6.153452 1.267726 4.242500 6.581970 6.891060 6.844524 3.568209 3.567662 2.993750 2.546236 1.498177 1.494112 2.543761 0.000000 5.324407 4.242241 1.267960 5.750594 5.401048 6.570396 5.761586 5.760571 5.099907 1.495160 2.543141 2.550952 1.499185 2.974541 0.000000 2.823146 4.867631 2.838493 3.472853 3.161674 4.102999 7.257918 7.257462 6.712580 1.416680 2.460454 4.350960 3.854240 3.841048 2.506420 0.000000 1.881667 5.027033 4.231803 2.742690 2.873343 2.861848 7.730429 7.729550 7.263456 2.404807 2.774202 5.157412 4.966190 4.272129 3.772546 1.396131 0.000000 4.132940 2.828359 4.872660 4.679901 5.246212 4.511254 5.752728 5.750243 5.360214 2.463747 1.417040 3.851203 4.346393 2.505753 3.840182 2.847457 2.407594 0.000000 8.405192 2.896519 4.847744 8.759185 8.883277 9.260500 2.369475 2.369406 1.494148 4.352089 3.876031 1.418074 2.434795 2.540089 3.826028 5.768459 6.551380 5.042815 0.000000 2.822346 4.236263 5.106982 3.506048 4.105764 3.121504 7.125464 7.124033 6.735824 2.845289 2.450314 5.012146 5.215685 3.806861 4.340391 2.478703 1.407010 1.408183 6.301710 0.000000 7.824316 4.879918 2.827423 8.160084 7.822966 9.041574 5.009276 5.008941 4.298940 3.846319 4.343951 2.470390 1.414754 3.841942 2.499931 5.004914 6.229405 5.760901 2.806964 6.594439 0.000000 9.355419 4.303584 5.078419 9.681516 9.654006 10.337166 3.159482 3.159835 2.456412 5.219235 5.034401 2.472851 2.829267 3.842114 4.327786 6.599175 7.557909 6.304016 1.407545 7.484714 2.443973 0.000000 9.093525 5.122422 4.235888 9.409686 9.176029 10.234442 4.445653 4.445737 3.766842 5.009928 5.217916 2.853234 2.448516 4.347345 3.803171 6.272561 7.414658 6.601570 2.433789 7.605694 1.408660 1.412711 0.000000 2.967408 5.833203 2.514352 3.558391 2.752879 4.451642 8.031907 8.028495 7.457413 2.179854 3.452103 4.979348 4.194020 4.723320 2.706271 1.095067 2.190040 3.942468 6.369353 3.474343 5.118227 7.020011 6.479445 0.000000 5.007440 2.473923 5.823529 5.494028 6.223681 5.125624 5.435158 5.431634 5.141554 3.443967 2.164464 4.161854 4.950195 2.677922 4.705821 3.941096 3.414884 1.093990 5.137964 2.185305 6.348025 6.494624 7.007920 5.036046 0.000000 2.922356 4.917098 6.172504 3.578453 4.398944 2.652915 7.851277 7.845747 7.524250 3.939057 3.454386 5.997106 6.288323 4.697769 5.433984 3.457038 2.176789 2.193601 7.230644 1.094290 7.675956 8.465845 8.656165 4.362439 2.554105 0.000000 7.829569 5.824089 2.461239 8.147710 7.620203 9.157878 6.079423 6.079008 5.392849 4.146940 4.938125 3.446907 2.158145 4.700739 2.661651 5.077742 6.408074 6.336107 3.900542 6.986689 1.093929 3.445876 2.189908 4.953528 7.046202 8.080808 0.000000 10.412304 4.957965 6.151423 10.723850 10.738768 11.352880 3.168957 3.169725 2.629256 6.284465 6.004012 3.456488 3.923496 4.710291 5.422085 7.674875 8.596312 7.210289 2.170792 8.446920 3.440664 1.094300 2.185915 8.113098 7.291963 9.394303 4.361378 0.000000 10.000095 6.194757 4.892150 10.293350 9.974162 11.195482 5.238510 5.238707 4.628262 5.981045 6.283691 3.947219 3.441766 5.441325 4.676153 7.179124 8.380037 7.677192 3.424299 8.645553 2.177009 2.172229 1.093999 7.276935 8.100800 9.706745 2.534903 2.513804 0.000000 2.364748 8.268795 6.638532 1.001713 3.053880 3.068210 10.712592 11.138501 10.493815 5.617878 6.152390 8.375983 7.988749 7.582218 6.656094 4.373666 3.652517 5.637537 9.750024 4.406797 9.060549 10.650037 10.334460 4.319863 6.418707 4.339779 8.985180 11.697481 11.191675 0.000000 C14H7NO7S 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 0 326.2172999999998 AuxInfo=1/0/N:23,21,22,20,18,16,17,11,13,10,19,12,15,14,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s2s11s12;s3s10s13;s10;s1s16;s11;s9s12;s17s18;s13;s19;s21s22;s16;s18;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5609346 0.1189526 0.1025207 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64049 LenC2= 10032 LenP2D= 32245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.45D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1514.52815503946 -1514.61350002990 -0.085344990441 -1503.89593084021 10.717569189691 -1514.49120731519 -10.595276474983 -1512.37791655522 2.113290759977 -1515.30162256404 -2.923706008818 -1515.08202281855 0.219599745483 -1515.35965116911 -0.277628350555 -1515.38588850331 -0.026237334207 -1515.39289483350 -0.007006330182 -1515.39456467009 -0.001669836596 -1515.39510835450 -0.000543684403 -1515.39524780301 -0.000139448516 -1515.39530788197 -0.000060078956 -1515.39535242412 -0.000044542151 -1515.39536319072 -0.000010766601 -1515.39536610304 -0.000002912324 -1515.39550882629 -0.000142723242 -1515.39550846796 0.000000358324 -1515.39550906569 -0.000000597728 -1515.39550917188 -0.000000106191 -1515.39550926260 -0.000000090718 -1515.39550927073 -0.000000008134 -1515.39550927296 -0.000000002228 -1515.39550927301 -0.000000000047 -1515.39550927306 -0.000000000048 -1515.39550927306 -0.000000000002 -1515.39550927 27 1.509451827012e+03 -7.458759146522e+03 2.483574206754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428947. IVT= 212554 IEndB= 212554 NGot= 939524096 MDV= 431192162 LenX= 431192162 LenY= 431128217 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= 31878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225650. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.53D-14 1.08D-09 XBig12= 8.95D+02 1.67D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.53D-14 1.08D-09 XBig12= 7.80D+02 9.19D+00. 90 vectors produced by pass 2 Test12= 1.53D-14 1.08D-09 XBig12= 1.99D+00 3.40D-01. 90 vectors produced by pass 3 Test12= 1.53D-14 1.08D-09 XBig12= 3.86D-03 7.41D-03. 89 vectors produced by pass 4 Test12= 1.53D-14 1.08D-09 XBig12= 1.15D-06 1.12D-04. 31 vectors produced by pass 5 Test12= 1.53D-14 1.08D-09 XBig12= 1.37D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 1.53D-14 1.08D-09 XBig12= 4.56D-14 2.32D-08. 3 vectors produced by pass 7 Test12= 1.53D-14 1.08D-09 XBig12= 3.60D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 486 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.867 5.649 228.222 1.356 0.274 111.454 585.583 -26.668 653.336 19.283 -3.100 297.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2744.300S 2017-04-28T07:27:48.000+02:00 -88.34225 -18.82648 -18.82648 -18.82335 -18.80630 -18.80602 -18.80373 -18.80170 -14.23543 -10.04101 -10.03858 -10.01402 -10.00444 -9.98776 -9.98162 -9.98118 -9.97995 -9.97689 -9.97545 -9.97483 -9.96959 -9.96763 -9.96359 -7.93276 -5.95232 -5.95147 -5.94988 -1.13587 -1.02519 -1.00013 -0.99646 -0.98161 -0.93912 -0.92234 -0.85982 -0.85214 -0.78993 -0.77236 -0.75447 -0.74708 -0.69228 -0.67668 -0.66145 -0.63233 -0.61663 -0.58758 -0.55531 -0.54253 -0.53473 -0.50377 -0.50168 -0.49471 -0.48974 -0.48231 -0.46788 -0.46642 -0.45872 -0.44255 -0.44131 -0.44024 -0.43004 -0.41669 -0.41290 -0.40333 -0.39793 -0.39250 -0.38752 -0.38313 -0.37374 -0.36439 -0.36350 -0.30690 -0.30233 -0.30118 -0.29363 -0.29218 -0.28894 -0.28833 -0.28301 -0.27891 -0.27412 -0.26698 -0.25812 -0.25482 -0.25101 -0.17944 -0.14730 -0.14443 -0.13601 -0.11000 -0.09617 -0.07308 -0.03919 -0.03703 -0.02338 -0.00571 0.02613 0.03260 0.04108 0.07482 0.07731 0.08969 0.09577 0.10325 0.11094 0.11370 0.12163 0.13535 0.15314 0.15837 0.16288 0.16903 0.17924 0.19831 0.20537 0.20678 0.21141 0.21661 0.22696 0.23444 0.23953 0.25172 0.25667 0.26200 0.26324 0.26800 0.28277 0.29572 0.29671 0.30311 0.30628 0.31557 0.31956 0.32321 0.32971 0.33303 0.33755 0.33828 0.34971 0.35882 0.36328 0.36568 0.37091 0.37675 0.39499 0.40427 0.41262 0.42096 0.42220 0.44315 0.45663 0.46193 0.46542 0.47184 0.47967 0.49084 0.50084 0.50327 0.51749 0.52379 0.52543 0.54974 0.56022 0.56627 0.57130 0.57858 0.58083 0.58262 0.59253 0.60233 0.61586 0.63124 0.63916 0.65855 0.66240 0.68118 0.69304 0.69761 0.71902 0.72836 0.73049 0.74450 0.75193 0.75943 0.77049 0.77670 0.78270 0.79458 0.80092 0.82666 0.83658 0.84777 0.85437 0.85670 0.89863 0.90480 0.92172 0.92684 0.94758 0.95449 0.97917 1.00873 1.01376 1.02483 1.04888 1.05879 1.10381 1.12079 1.12768 1.15614 1.17153 1.18617 1.21722 1.23688 1.27896 1.29214 1.33751 1.37185 1.41474 1.43036 1.56728 1.60045 1.65632 1.67232 1.75261 4.98524 5.02689 5.06028 7.29943 22.18281 22.38594 22.45191 22.51462 22.52568 22.55070 22.56886 22.61145 22.65541 22.66562 22.67370 22.68386 22.73973 22.74206 31.30206 41.33360 41.39022 41.42551 41.46238 41.49788 41.50503 41.53232 191.53386 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 S O O O O O O O N C C C C C C C C C C C C C C H H H H H H H 0.992621 -0.160306 -0.168711 -0.564052 -0.484354 -0.489861 -0.154762 -0.154607 0.002310 0.265900 0.313762 0.103709 0.306515 -0.156063 -0.215581 -0.339699 -0.069294 -0.353130 0.306419 -0.227278 -0.389638 -0.313647 -0.211586 0.331640 0.307835 0.298971 0.302497 0.272081 0.258377 0.389930 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O O O O N C C C C C C C C C C C C C C 0.992621 -0.160306 -0.168711 -0.174122 -0.484354 -0.489861 -0.154762 -0.154607 0.002310 0.265900 0.313762 0.103709 0.306515 -0.156063 -0.215581 -0.008060 -0.069294 -0.045296 0.306419 0.071693 -0.087141 -0.041566 0.046791 0.00000 7.81029902e-01 1.23509924e+00 5.78452664e-01 3.34867338e+02 5.64912557e+00 2.28222490e+02 1.35604809e+00 2.74177136e-01 1.11453970e+02 -12.8623 -6.9776 -1.6204 -0.0010 0.0004 0.0009 6.0997 29.1719 40.8792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7025 28.7638 40.8728 60.6385 83.0487 95.2592 123.9260 131.4105 154.3891 157.5263 171.9193 194.9074 204.9330 218.8230 277.5956 278.3609 297.3646 311.0817 332.3229 358.1194 363.2492 369.4866 384.9843 424.1194 428.5070 439.0055 463.4485 482.8626 518.2893 559.2940 592.2203 624.3461 641.8254 655.3673 660.4849 679.1952 704.9238 726.2068 758.3149 773.6916 814.1081 830.1791 840.0941 862.3848 895.3123 908.4206 948.6809 964.0593 969.0848 973.2319 1011.4123 1012.0898 1046.9437 1060.6479 1072.7367 1099.6508 1140.7774 1163.9604 1179.1766 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