Gaussian 09 GINC-KIMIK2072 CBGUSER 000131583 EM64L-G09RevD.01 7-Jul-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 246.2202999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,9,8,12,6,5,7,11,13,4,2,3,1/E:(2,3)(4,5)/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/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s1s5;s6s7;s5;s6s9;s2s6;s11;s1s3s4;s12;s12;s14;s15;s16s17;s8;s9;s10;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10045.inp" -scrdir="/scratch/" chk=000131583.chk nprocshared=4 mem=3GB #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 000131583 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 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 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 (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 1 1 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 11 12 12 14 14 15 15 16 16 17 17 18 7 13 11 13 5 13 22 7 9 8 10 11 8 19 10 20 21 12 14 15 16 23 17 24 18 25 18 26 27 1.7721 1.7809 1.2398 1.2216 1.3988 1.3861 1.0141 1.3925 1.3848 1.3976 1.4045 1.4546 1.3844 1.0858 1.3961 1.0847 1.0876 1.494 1.3755 1.3755 1.3948 1.0844 1.3949 1.0854 1.3946 1.0863 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 13 4 4 7 8 8 10 1 1 5 6 6 7 5 5 10 6 6 9 2 2 6 11 11 14 1 1 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 13 22 22 7 9 9 10 11 11 5 8 8 7 19 19 10 20 20 9 21 21 6 12 12 14 15 15 3 4 4 16 23 23 17 24 24 18 25 25 18 26 26 17 27 27 91.5966 115.4879 121.5389 122.9732 113.342 125.0059 121.6521 120.7067 119.6697 119.6236 110.3819 128.7697 120.8483 118.2463 120.897 120.8567 117.9341 121.5511 120.5148 120.6125 120.2477 119.1398 120.2572 117.3431 122.3997 118.5596 118.5702 122.8702 123.1467 109.1915 127.6618 118.562 123.5612 117.8769 118.5582 122.7723 118.6696 120.0034 120.0241 119.9726 119.9988 120.0172 119.984 120.0075 120.0013 119.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 13 13 22 22 5 5 22 22 4 4 9 9 4 4 7 7 10 10 11 11 8 8 11 11 8 8 10 10 1 1 5 5 5 5 20 20 2 2 6 6 11 11 15 15 11 11 14 14 12 12 23 23 12 12 24 24 14 14 25 25 15 15 26 26 1 1 1 1 4 4 4 4 4 4 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 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 13 13 5 5 5 5 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 8 3 4 7 9 7 9 1 3 1 3 1 8 1 8 10 20 10 20 7 19 7 19 9 21 9 21 2 12 2 12 6 19 6 19 6 21 6 21 14 15 14 15 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 27 -0.0154 179.9996 -179.96 0.024 0.0168 -179.9974 179.9913 -0.0228 -0.0277 179.9554 179.9982 -0.0187 0.0027 179.9891 -179.9837 0.0027 -179.9702 0.0039 0.0146 179.9887 0.0103 -179.9959 -179.9459 0.0479 0.0071 -179.9984 179.9632 -0.0422 -90.0209 89.9602 90.0225 -89.9965 179.9685 -0.0253 -0.0152 179.991 -0.0193 179.9861 -179.9937 0.0117 -179.977 0.0017 0.0414 -179.9799 179.9908 -0.0182 0.0131 -179.9959 -179.9905 0.0156 -0.0128 179.9933 -0.0107 179.9937 179.9977 0.0021 0.0102 179.9945 -179.9957 -0.0114 0.0086 -179.9972 -179.9957 -0.0016 -0.0084 179.9974 -179.9927 0.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7408 LenP2D= 24461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.28D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.01301 0.01394 0.01783 0.01806 0.01898 0.01934 0.01954 0.02075 0.02089 0.02131 0.02157 0.02157 0.02159 0.02172 0.02203 0.02219 0.02231 0.02272 0.02288 0.02341 0.02783 0.03814 0.04251 0.10041 0.13173 0.15667 0.15938 0.15997 0.16001 0.16003 0.16027 0.16037 0.16167 0.21500 0.21938 0.22292 0.22459 0.23413 0.23591 0.23785 0.24092 0.24419 0.24673 0.25092 0.26665 0.27516 0.29717 0.32813 0.34968 0.35162 0.35258 0.35267 0.35303 0.35374 0.35428 0.35596 0.38024 0.40641 0.42256 0.42932 0.42987 0.43334 0.44442 0.45225 0.45386 0.45985 0.46166 0.46560 0.47397 0.47863 0.47985 0.49523 0.82552 0.88450 RFO step: Lambda=-1.65240093D-07. 1 2 0.00084079 0.00000062 0.00000075 0.00000071 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 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 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 3.43888 3.57381 2.40502 2.35079 2.65122 2.64642 1.93085 2.68865 2.67081 2.68866 2.69119 2.83983 2.65013 2.06642 2.65537 2.06925 2.06793 2.84039 2.68658 2.68645 2.66850 2.06940 2.66157 2.06926 2.67222 2.07004 2.67688 2.06993 2.07061 1.57037 2.06869 2.14851 2.06597 1.96840 2.21081 2.10393 2.08841 2.13821 2.05463 1.94701 2.22538 2.11078 2.07563 2.10174 2.10523 2.06728 2.10787 2.10802 2.12010 2.05681 2.10623 2.08577 2.09127 2.10615 2.14234 2.05883 2.07986 2.19331 1.87028 2.21960 2.09897 2.09504 2.08841 2.10280 2.06526 2.11510 2.09689 2.09105 2.09522 2.09502 2.09371 2.09445 2.09252 2.09499 2.09564 0.00701 -3.14067 3.13592 -0.00408 0.00526 -3.12673 3.14016 0.00817 0.00022 -3.13974 -3.13500 0.00822 -0.00827 3.13896 3.12438 -0.01158 3.13257 -0.00400 0.00126 -3.13531 0.01307 -3.09206 3.08640 -0.01873 -0.02376 3.10879 -3.10033 0.03222 -2.65169 0.49008 0.42290 -2.71853 -3.13080 -0.02575 0.00419 3.10924 0.01634 -3.11595 -3.13027 0.02062 -2.59058 0.47980 0.55084 -2.66197 3.08016 -0.01920 0.01060 -3.08875 -3.09813 0.03601 -0.02512 3.10902 0.01026 -3.12427 3.10977 -0.02476 0.01873 -3.12811 -3.11520 0.02115 -0.01684 3.13403 3.11767 -0.01464 0.00238 3.13469 -3.13396 -0.00165 -0.00001 0.00001 -0.00016 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00006 0.00009 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00008 0.00005 -0.00006 -0.00001 0.00000 0.00006 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00006 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 0.00005 0.00036 -0.00016 -0.00013 -0.00010 -0.00011 -0.00008 0.00019 -0.00034 0.00018 -0.00035 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00005 0.00004 -0.00001 -0.00001 -0.00007 0.00010 0.00005 0.00006 0.00005 -0.00005 -0.00005 0.00029 0.00020 0.00039 0.00030 0.00003 0.00009 -0.00001 0.00004 -0.00007 -0.00006 -0.00001 -0.00001 -0.00058 -0.00044 -0.00049 -0.00035 0.00010 0.00010 -0.00005 -0.00004 -0.00007 -0.00009 0.00006 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00003 0.00001 0.00003 -0.00008 0.00029 -0.00021 -0.00003 0.00010 -0.00001 0.00001 0.00003 -0.00001 0.00013 -0.00015 0.00023 0.00005 -0.00004 0.00012 0.00001 0.00000 0.00034 0.00011 -0.00015 0.00002 -0.00002 0.00015 0.00000 0.00008 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00014 0.00014 0.00001 -0.00011 0.00010 0.00012 -0.00027 0.00012 0.00003 0.00006 -0.00009 -0.00003 -0.00003 0.00006 -0.00001 0.00002 -0.00001 -0.00008 0.00025 -0.00017 -0.00022 0.00005 0.00017 -0.00019 0.00009 0.00009 -0.00011 -0.00005 0.00015 -0.00005 0.00004 0.00001 -0.00004 0.00025 -0.00021 -0.00001 0.00009 -0.00007 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00040 0.00019 0.00055 -0.00042 -0.00009 -0.00012 -0.00015 -0.00019 0.00038 -0.00061 0.00044 -0.00055 -0.00027 -0.00008 -0.00024 -0.00004 -0.00023 -0.00011 -0.00027 -0.00015 -0.00036 -0.00038 -0.00108 -0.00110 0.00005 0.00002 0.00074 0.00072 0.00055 0.00114 -0.00016 0.00044 0.00059 0.00061 0.00036 0.00038 0.00027 0.00029 0.00014 0.00017 0.00081 0.00060 0.00021 0.00000 -0.00027 -0.00027 -0.00006 -0.00006 0.00018 0.00032 -0.00003 0.00010 0.00015 -0.00013 0.00015 -0.00014 0.00004 0.00000 -0.00011 -0.00014 -0.00015 -0.00006 0.00014 0.00023 0.00006 -0.00003 0.00009 0.00000 -0.00008 0.00023 -0.00020 -0.00001 0.00011 -0.00001 0.00000 0.00004 -0.00002 0.00012 -0.00015 0.00023 0.00005 -0.00004 0.00013 0.00001 0.00000 0.00032 0.00010 -0.00014 0.00002 -0.00001 0.00015 0.00000 0.00009 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00013 0.00014 0.00001 -0.00011 0.00010 0.00011 -0.00030 0.00015 0.00002 0.00007 -0.00009 -0.00003 -0.00003 0.00006 -0.00001 0.00002 -0.00001 -0.00008 0.00025 -0.00017 -0.00016 0.00005 0.00011 -0.00020 0.00010 0.00009 -0.00010 -0.00004 0.00014 -0.00006 0.00005 0.00001 -0.00004 0.00025 -0.00020 -0.00001 0.00008 -0.00007 -0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00049 0.00024 0.00091 -0.00058 -0.00022 -0.00022 -0.00027 -0.00027 0.00057 -0.00095 0.00062 -0.00090 -0.00028 -0.00004 -0.00028 -0.00004 -0.00023 -0.00016 -0.00023 -0.00016 -0.00038 -0.00045 -0.00098 -0.00105 0.00010 0.00007 0.00070 0.00067 0.00083 0.00134 0.00024 0.00074 0.00062 0.00069 0.00035 0.00042 0.00020 0.00023 0.00013 0.00016 0.00023 0.00016 -0.00028 -0.00035 -0.00018 -0.00016 -0.00011 -0.00009 0.00010 0.00023 0.00002 0.00015 0.00016 -0.00015 0.00015 -0.00016 0.00000 -0.00004 -0.00013 -0.00017 -0.00014 -0.00008 0.00018 0.00024 0.00006 -0.00001 0.00009 0.00003 3.43879 3.57404 2.40482 2.35078 2.65132 2.64641 1.93085 2.68869 2.67079 2.68878 2.69104 2.84007 2.65018 2.06637 2.65549 2.06925 2.06793 2.84071 2.68668 2.68630 2.66852 2.06940 2.66172 2.06926 2.67230 2.07005 2.67686 2.06993 2.07062 1.57037 2.06868 2.14837 2.06611 1.96841 2.21070 2.10403 2.08853 2.13791 2.05478 1.94703 2.22545 2.11068 2.07560 2.10171 2.10529 2.06728 2.10789 2.10801 2.12002 2.05707 2.10606 2.08561 2.09132 2.10626 2.14214 2.05893 2.07995 2.19320 1.87024 2.21974 2.09891 2.09508 2.08842 2.10276 2.06551 2.11489 2.09688 2.09113 2.09516 2.09501 2.09374 2.09442 2.09253 2.09498 2.09563 0.00750 -3.14043 3.13683 -0.00465 0.00504 -3.12695 3.13989 0.00790 0.00079 -3.14069 -3.13438 0.00733 -0.00855 3.13891 3.12410 -0.01162 3.13234 -0.00416 0.00103 -3.13547 0.01269 -3.09251 3.08542 -0.01978 -0.02366 3.10886 -3.09964 0.03288 -2.65085 0.49141 0.42314 -2.71778 -3.13018 -0.02506 0.00454 3.10966 0.01654 -3.11572 -3.13014 0.02078 -2.59036 0.47995 0.55056 -2.66232 3.07998 -0.01936 0.01049 -3.08885 -3.09802 0.03624 -0.02510 3.10916 0.01042 -3.12442 3.10993 -0.02492 0.01873 -3.12815 -3.11533 0.02098 -0.01698 3.13395 3.11785 -0.01440 0.00244 3.13469 -3.13387 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000024 0.003311 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.514295e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 11 12 12 14 14 15 15 16 16 17 17 18 7 13 11 13 5 13 22 7 9 8 10 11 8 19 10 20 21 12 14 15 16 23 17 24 18 25 18 26 27 1.8198 1.8912 1.2727 1.244 1.403 1.4004 1.0218 1.4228 1.4133 1.4228 1.4241 1.5028 1.4024 1.0935 1.4052 1.095 1.0943 1.5031 1.4217 1.4216 1.4121 1.0951 1.4084 1.095 1.4141 1.0954 1.4165 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 7 5 5 13 4 4 7 8 8 10 1 1 5 6 6 7 5 5 10 6 6 9 2 2 6 11 11 14 1 1 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 13 22 22 7 9 9 10 11 11 5 8 8 7 19 19 10 20 20 9 21 21 6 12 12 14 15 15 3 4 4 16 23 23 17 24 24 18 25 25 18 26 26 17 27 27 89.9753 118.5274 123.1003 118.3712 112.7812 126.6701 120.5464 119.6572 122.5105 117.7217 111.5552 127.5051 120.9388 118.9248 120.4209 120.6209 118.4466 120.7722 120.7805 121.4729 117.8468 120.6783 119.5059 119.8208 120.6733 122.747 117.9622 119.1672 125.6673 107.1589 127.1737 120.2623 120.0367 119.657 120.4817 118.3308 121.1861 120.1427 119.8085 120.0475 120.0357 119.9607 120.0029 119.8924 120.0342 120.0713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 13 13 22 22 5 5 22 22 4 4 9 9 4 4 7 7 10 10 11 11 8 8 11 11 8 8 10 10 1 1 5 5 5 5 20 20 2 2 6 6 11 11 15 15 11 11 14 14 12 12 23 23 12 12 24 24 14 14 25 25 15 15 26 1 1 1 1 4 4 4 4 4 4 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 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 13 13 5 5 5 5 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 8 3 4 7 9 7 9 1 3 1 3 1 8 1 8 10 20 10 20 7 19 7 19 9 21 9 21 2 12 2 12 6 19 6 19 6 21 6 21 14 15 14 15 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 0.4016 -179.9472 179.6748 -0.2336 0.3014 -179.1484 179.9179 0.4681 0.0127 -179.8939 -179.6222 0.4713 -0.4736 179.849 179.0139 -0.6635 179.483 -0.2291 0.0721 -179.6401 0.7487 -177.162 176.8376 -1.0731 -1.3616 178.1203 -177.636 1.8459 -151.9304 28.0793 24.2302 -155.7601 -179.3816 -1.4753 0.2402 178.1465 0.9364 -178.5309 -179.3514 1.1813 -148.4294 27.4903 31.5608 -152.5195 176.4799 -1.1 0.6073 -176.9726 -177.5095 2.0635 -1.4394 178.1336 0.5878 -179.0075 178.1769 -1.4184 1.073 -179.2277 -178.4876 1.2117 -0.9651 179.5666 178.6293 -0.8391 0.1365 179.6046 -179.5627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.2202999999999 AuxInfo=1/0/N:18,16,17,14,15,10,9,8,12,6,5,7,11,13,4,2,3,1/E:(2,3)(4,5)/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/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s1s5;s6s7;s5;s6s9;s2s6;s11;s1s3s4;s12;s12;s14;s15;s16s17;s8;s9;s10;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.970714 0.000000 2.653889 8.127085 0.000000 2.591458 6.323115 2.341514 0.000000 2.607343 4.956846 3.528239 1.398761 0.000000 4.096802 2.338889 6.047202 4.152400 2.760111 0.000000 1.772079 4.450558 3.748185 2.332201 1.392522 2.387713 0.000000 2.851212 3.209585 5.113912 3.629417 2.415127 1.397558 1.384430 0.000000 3.943727 4.481560 4.780805 2.469113 1.384789 2.432885 2.424994 2.829111 0.000000 4.524694 3.214212 5.910665 3.705832 2.382912 1.404498 2.769980 2.435248 1.396149 0.000000 5.316563 1.239782 7.448162 5.606607 4.214666 1.454623 3.722377 2.466108 3.757088 2.471490 0.000000 6.162098 2.338967 8.322535 6.529340 5.170923 2.583995 4.662158 3.427575 4.692677 3.432304 1.494035 0.000000 1.780899 6.924113 1.221624 1.386063 2.355056 4.825761 2.547103 3.925049 3.670455 4.725632 6.230516 7.124095 0.000000 5.965014 3.569010 7.966375 6.244642 4.996245 2.931132 4.568961 3.569174 4.597842 3.572921 2.467638 1.375542 6.819181 0.000000 7.393010 2.723370 9.641325 7.866114 6.493390 3.811432 5.939918 4.636397 5.967367 4.640827 2.467698 1.375452 8.441519 2.416133 0.000000 7.106817 4.719571 9.066458 7.437302 6.261382 4.325910 5.839156 4.888091 5.863761 4.891290 3.746608 2.381636 7.969061 1.394801 2.789792 0.000000 8.341506 4.117523 10.568373 8.842623 7.510349 4.964741 6.964336 5.714024 6.989420 5.718012 3.746667 2.381572 9.394793 2.789704 1.394870 2.415898 0.000000 8.216084 4.937818 10.310699 8.654958 7.411045 5.171133 6.921475 5.817854 6.945283 5.821312 4.243873 2.749838 9.186023 2.415746 2.416011 1.394615 1.394917 0.000000 3.083911 3.289208 5.624391 4.485666 3.402570 2.165733 2.153467 1.085755 3.914861 3.423087 2.695680 3.475533 4.513702 3.712754 4.512422 4.913469 5.542493 5.710376 0.000000 4.759720 5.298091 5.084774 2.763657 2.160125 3.417642 3.413211 3.913803 1.084693 2.159558 4.629494 5.494832 4.121767 5.347541 6.726774 6.529774 7.700003 7.614578 4.999554 0.000000 5.610337 3.283592 6.881509 4.604735 3.369162 2.166639 3.857542 3.419345 2.147273 1.087567 2.691064 3.470136 5.724003 3.708882 4.505634 4.909171 5.535747 5.704594 4.321510 2.476544 0.000000 3.575185 6.966992 2.686905 1.014081 2.113957 4.819195 3.278239 4.499901 2.736950 4.110300 6.262364 7.169836 2.116482 6.851399 8.505870 8.011521 9.465238 9.246901 5.420082 2.618048 4.850749 0.000000 5.175620 3.947352 7.010732 5.309015 4.142451 2.599332 3.814834 3.067430 3.845102 3.070625 2.720159 2.171947 5.890379 1.084421 3.412602 2.129764 3.873588 3.383618 3.407204 4.591765 3.405643 5.898532 0.000000 7.798103 2.442352 10.089220 8.307209 6.916235 4.158618 6.342930 4.999020 6.369884 5.003524 2.707119 2.164766 8.881278 3.408529 1.085404 3.874984 2.139267 3.390457 4.826398 7.125897 4.819245 8.951820 4.327155 0.000000 7.287559 5.680877 9.068245 7.548288 6.501514 4.955600 6.152232 5.389053 6.174365 5.391600 4.620021 3.369829 8.043992 2.154443 3.876045 1.086253 3.400091 2.153728 5.461557 6.770376 5.458368 8.076142 2.445435 4.961216 0.000000 9.329008 4.775794 11.605141 9.882516 8.535732 5.925530 7.966807 6.679390 7.990764 6.683280 4.619930 3.369573 10.427520 3.875800 2.154302 3.399973 1.086096 2.153992 6.443987 8.686252 6.436666 10.507462 4.959634 2.458960 4.296724 0.000000 9.128851 6.001477 11.185286 9.582495 8.379941 6.231534 7.900056 6.836876 7.922049 6.840059 5.330005 3.835970 10.091275 3.400027 3.400218 2.153933 2.154098 1.086132 6.699514 8.551324 6.693773 10.155845 4.274878 4.283743 2.480378 2.480624 0.000000 1.0259467 0.1765730 0.1711196 -9.99306 -9.97789 -9.95898 -9.93483 -9.93337 -9.93082 -9.92991 -9.92241 -9.92148 -9.91949 -9.91822 -9.91787 -9.91545 -7.73011 -5.75207 -5.74747 -5.74024 -1.00053 -0.97517 -0.92268 -0.81794 -0.80791 -0.77474 -0.72950 -0.70613 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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 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 N 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 H 1S|2S|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 0.74107 1.22730 0.97839 1.00607 1.09366 0.85214 1.79167 1.80605 1.79907 0.21112 0.20917 0.20978 0.62281 0.80360 0.72017 0.29872 0.78436 0.55385 1.13251 0.85915 0.97652 0.85939 1.33598 1.08418 0.95968 0.42341 0.23525 0.31942 1.13248 0.85921 0.97703 0.82708 1.05665 1.07665 1.26450 0.20463 0.35220 0.39654 1.15909 0.83113 0.82477 0.71740 0.99693 1.14047 1.00671 0.13515 0.39134 0.21818 1.17428 0.81396 0.76624 0.22511 0.82842 0.85492 0.93962 -0.07253 0.09685 -0.27296 1.17424 0.81383 0.75618 0.38693 0.91686 0.82632 0.91277 -0.11503 0.15176 -0.17278 1.17424 0.81391 0.73504 0.71003 0.92440 0.84961 0.88248 0.09605 0.22785 0.02330 1.17429 0.81398 0.74774 0.53850 0.90012 0.80858 0.94003 0.06928 0.19394 0.21973 1.17428 0.81410 0.74670 0.51606 0.91594 0.81824 0.92327 0.09727 0.20651 0.15820 1.17435 0.81402 0.75174 0.53995 0.91614 0.80172 0.91238 0.10764 0.22966 0.12443 1.17451 0.81356 0.79178 0.38331 0.94843 0.85661 0.70918 0.08288 0.08870 0.18651 1.17430 0.81381 0.75928 0.39146 0.92077 0.91175 0.81598 -0.10462 -0.14818 0.16571 1.17439 0.81417 0.78614 0.35200 0.89063 0.81019 0.85911 0.09333 0.18537 0.20405 1.17433 0.81391 0.75516 0.54901 0.95386 0.91181 0.77666 0.16643 0.05055 0.20055 1.17434 0.81398 0.75458 0.53793 0.92393 0.94151 0.77336 0.04505 0.18783 0.20532 1.17437 0.81408 0.75603 0.51080 0.91990 0.92381 0.78321 -0.03489 0.17181 0.22973 1.17438 0.81409 0.75595 0.52150 0.94630 0.90108 0.77781 0.14950 -0.01228 0.20605 1.17440 0.81409 0.75944 0.51703 0.93631 0.91261 0.76859 0.07967 0.07755 0.19486 0.51579 0.21303 0.51754 0.23262 0.51722 0.22500 0.48760 0.17145 0.51836 0.22068 0.51345 0.19912 0.52008 0.24251 0.51999 0.23956 0.51970 0.23994 3.2998 -1.3892 -3.6652 5.1237 -120.3544 -116.2306 -103.3721 -14.9450 11.3095 -2.5582 -7.0354 -2.9115 9.9469 -14.9450 11.3095 -2.5582 317.7791 -10.6428 -41.6508 36.5591 42.1445 -57.7255 -7.1957 13.5168 -26.8710 3.9875 -7485.2937 -883.1259 -613.0479 -431.0751 400.5438 -110.5584 25.5426 156.5194 2.9016 -1297.0411 -1210.5004 -252.4649 46.2200 6.2131 -15.6488 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 0 246.2202999999999 AuxInfo=1/0/N:18,16,17,14,15,10,9,8,12,6,5,7,11,13,4,2,3,1/E:(2,3)(4,5)/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/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s1s5;s6s7;s5;s6s9;s2s6;s11;s1s3s4;s12;s12;s14;s15;s16s17;s8;s9;s10;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502209 0.000000 2.804912 8.502947 0.000000 2.664665 6.419785 2.369379 0.000000 2.690415 5.028695 3.593014 1.402963 0.000000 4.178546 2.400410 6.186938 4.216731 2.822120 0.000000 1.819775 4.795802 3.853985 2.353382 1.422770 2.433322 0.000000 2.895821 3.659017 5.241565 3.667681 2.458168 1.422775 1.402386 0.000000 4.044734 4.226768 4.867651 2.516774 1.413330 2.468221 2.462874 2.862143 0.000000 4.612476 2.839896 6.014428 3.755359 2.421560 1.424115 2.805786 2.461210 1.405160 0.000000 5.459887 1.272682 7.651283 5.718342 4.322462 1.502774 3.831398 2.565325 3.814844 2.505496 0.000000 5.828692 2.404474 8.312084 6.636139 5.297639 2.611923 4.483666 3.095211 5.052139 3.850890 1.503070 0.000000 1.891177 7.265922 1.243983 1.400424 2.409591 4.943217 2.623960 4.020682 3.753702 4.819147 6.408007 7.095821 0.000000 5.486676 3.652071 8.025026 6.581403 5.360157 3.114552 4.401569 3.150316 5.359888 4.374257 2.567527 1.421677 6.867167 0.000000 7.010007 2.861860 9.564909 7.920152 6.576519 3.840392 5.740988 4.339014 6.277958 5.008707 2.506791 1.421606 8.355240 2.451959 0.000000 6.416793 4.813961 9.042209 7.807965 6.656981 4.510732 5.593509 4.399701 6.749237 5.786352 3.852910 2.457375 7.944592 1.412111 2.826271 0.000000 7.749179 4.246856 10.423324 8.957892 7.663751 5.035125 6.690450 5.308373 7.494871 6.276976 3.811283 2.456828 9.251926 2.829227 1.408441 2.450060 0.000000 7.488828 5.056149 10.188843 8.910768 7.700884 5.308678 6.629588 5.335279 7.700020 6.606163 4.339789 2.838698 9.070895 2.449309 2.446952 1.414077 1.416544 0.000000 3.108355 3.995305 5.765299 4.526914 3.451215 2.189884 2.173622 1.093501 3.955219 3.455468 2.803041 2.801967 4.613051 2.679895 3.909527 3.718736 4.673642 4.596360 0.000000 4.872034 4.890738 5.154557 2.817468 2.186345 3.461846 3.458922 3.957141 1.094998 2.179060 4.684242 5.997001 4.197696 6.345237 7.185426 7.740456 8.439562 8.684809 5.050178 0.000000 5.706144 2.508083 6.998492 4.678360 3.423543 2.163677 3.899392 3.438313 2.177398 1.094302 2.659433 4.095184 5.832797 4.805003 5.088558 6.189793 6.412003 6.882911 4.341407 2.523932 0.000000 3.646250 6.972134 2.639225 1.021761 2.139622 4.914786 3.317908 4.562001 2.818726 4.196416 6.398997 7.426089 2.089272 7.425639 8.709310 8.687816 9.800851 9.793811 5.481634 2.710965 4.970285 0.000000 4.807183 3.976133 7.206070 5.791804 4.646269 2.831240 3.747514 2.703493 4.743378 3.954434 2.800863 2.186081 6.072561 1.095081 3.446707 2.173378 3.923811 3.438662 2.445482 5.713993 4.516818 6.619402 0.000000 7.512928 2.554343 9.968192 8.213636 6.849108 4.088540 6.145438 4.776395 6.407076 5.087669 2.671221 2.167363 8.747543 3.435183 1.095003 3.920853 2.186310 3.447410 4.484315 7.236709 5.009080 8.943616 4.339938 0.000000 6.521981 5.766048 9.080751 8.041864 7.006482 5.180012 5.918311 4.891524 7.228209 6.405331 4.738535 3.448296 8.059801 2.175292 3.921537 1.095419 3.443357 2.179631 4.201026 8.211099 6.883607 8.928191 2.498611 5.015957 0.000000 8.714304 4.915168 11.404885 9.941877 8.639969 5.976100 7.673975 6.288486 8.432178 7.179848 4.679699 3.448295 10.236097 3.924587 2.173578 3.442694 1.095360 2.181323 5.640604 9.355155 7.238650 10.779557 5.019134 2.522595 4.348716 0.000000 8.301182 6.124957 11.022944 9.866658 8.698507 6.382403 7.580023 6.329101 8.753949 7.685910 5.435327 3.934415 9.944848 3.441690 3.439492 2.179735 2.182355 1.095719 5.527358 9.745132 7.968813 10.768315 4.342169 4.355536 2.511037 2.513312 0.000000 0.8604940 0.1894835 0.1613271 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7368 LenP2D= 24246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -1140.76273648485 -1140.09230519330 0.670431291551 -1140.71492317020 -0.622617976906 -1141.02394280089 -0.309019630685 -1141.06991917958 -0.045976378685 -1141.11380169443 -0.043882514858 -1141.11713493677 -0.003333242335 -1141.11823341342 -0.001098476651 -1141.11830319368 -0.000069780265 -1141.11830983768 -0.000006643996 -1141.11827207720 0.000037760480 -1141.11827049717 0.000001580027 -1141.11827272743 -0.000002230255 -1141.11827267958 0.000000047849 -1141.11827275720 -0.000000077623 -1141.11827276352 -0.000000006319 -1141.11827276359 -0.000000000070 -1141.11827276363 -0.000000000036 -1141.11827276362 0.000000000009 -1141.11827276 19 1.137853555951e+03 -5.235931907215e+03 1.677885654297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29822315e+00 -5.46559576e-01 -1.44199751e+00 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013240823 -0.009335647 0.039885094 0.002042010 0.043785931 0.017386130 -0.043197593 -0.013056353 -0.002077535 0.010182700 0.003622939 -0.001893847 -0.015121293 0.001166849 -0.016960415 -0.011549122 -0.008457616 -0.009264887 0.002442672 -0.001094145 0.007450170 0.002762119 -0.002666483 0.009341346 0.006834423 0.006077445 -0.009873251 0.003116397 0.002973952 -0.006887028 0.030241209 -0.008996861 0.001329318 -0.045733554 0.021810439 0.001310790 0.000172315 0.005500830 -0.015434622 0.000347790 -0.030727412 -0.012005318 0.033635462 0.005304507 0.007390036 -0.002464129 -0.013703800 -0.005807888 0.010575818 0.006307656 0.004081358 0.009197456 -0.010209381 -0.002571259 0.002776331 -0.001019586 0.005096665 -0.002816313 0.001436857 -0.006102549 0.004093099 0.002036460 -0.002341893 -0.007238880 -0.001473122 -0.001882732 -0.008048392 0.003227573 0.000009480 -0.005738549 0.006348045 0.001612256 -0.000718757 -0.005962254 -0.002418987 0.006064263 0.001506716 0.001569272 0.004901696 -0.004403537 -0.000939704 0.045733554 0.013440381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1141.14735496885 -1141.14746707764 -0.000112108794 -1141.14746421202 0.000002865625 -1141.14746800734 -0.000003795327 -1141.14751142131 -0.000043413966 -1141.14751106609 0.000000355222 -1141.14751162437 -0.000000558284 -1141.14751170157 -0.000000077198 -1141.14751176146 -0.000000059895 -1141.14751176238 -0.000000000911 -1141.14751176239 -0.000000000015 -1141.14751176241 -0.000000000017 -1141.14751176 12 1.136478916290e+03 -5.191550991254e+03 1.656538413292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 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 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 -88.130207 -18.781294 -18.758523 -14.083239 -10.052164 -9.996953 -9.991405 -9.968326 -9.941984 -9.941050 -9.938145 -9.931955 -9.931096 -9.926621 -9.926025 -9.923692 -9.922126 -9.920989 -7.731392 -5.753526 -5.749657 -5.741647 -0.996619 -0.952650 -0.919340 -0.809504 -0.793396 -0.758107 -0.723627 -0.698315 -0.691225 -0.684459 -0.620592 -0.594515 -0.579687 -0.564069 -0.555573 -0.521489 -0.513729 -0.483774 -0.446873 -0.445233 -0.431849 -0.427496 -0.423905 -0.417876 -0.404688 -0.390259 -0.389456 -0.384001 -0.369657 -0.361982 -0.361090 -0.352192 -0.331951 -0.329746 -0.320062 -0.314711 -0.302814 -0.285919 -0.252188 -0.244602 -0.242998 -0.238565 -0.219279 -0.208950 -0.110940 -0.071361 -0.059366 -0.052639 -0.041193 -0.039727 -0.002488 0.008837 0.049424 0.073002 0.088294 0.094290 0.099379 0.115206 0.123533 0.124639 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22.536858 22.539772 22.561884 22.593331 22.631599 22.657850 22.672677 22.698346 22.759148 22.763483 31.450600 41.499180 41.540557 191.733443 121.095787 29.117131 29.117193 22.044234 15.957691 15.954939 15.954901 15.953281 15.953599 15.954746 15.953710 15.954555 15.953548 15.954394 15.956033 15.955753 15.955566 15.954598 18.392569 17.454596 17.459433 17.472127 2.510062 2.596818 2.071490 1.631235 1.511924 1.908533 1.701829 1.676793 1.625785 1.905672 1.701413 1.634899 1.721371 1.541265 1.585576 1.618382 1.387125 1.180258 1.524713 1.666821 1.613161 1.263493 1.265217 1.409893 1.403919 1.474036 1.896517 1.676176 1.443525 1.901383 1.554629 1.489569 1.295596 1.596285 1.636975 1.420906 1.600743 1.465041 2.416700 1.216494 1.286592 1.518845 1.885428 2.285988 1.822268 1.544309 1.630709 1.433530 2.127805 2.077205 1.911511 2.390006 1.647936 1.735261 1.209068 1.542109 1.619411 1.225190 1.427669 1.547511 1.328462 1.641305 1.351926 1.426275 1.469409 1.311960 1.382273 1.173802 1.243684 1.450326 1.292323 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80.073458 105.846285 105.844287 495.332969 1.136478916290D+03 PT4227.900S Fri Jul 7 09:42:07 2017 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 S O O N C C C C C C C C C C C C C C H H H H H H H H H 0.291003 -0.185501 -0.146977 -0.421168 0.646092 0.348920 -0.436901 -0.406182 -0.370565 -0.372047 -0.035470 0.299735 -0.169392 -0.352278 -0.357820 -0.248858 -0.234380 -0.234566 0.271173 0.249841 0.257781 0.340942 0.260961 0.287427 0.237411 0.240457 0.240360 0.00000 -9.99695 -9.99141 -9.96833 -9.94198 -9.94105 -9.93814 -9.93196 -9.93110 -9.92662 -9.92602 -9.92369 -9.92213 -9.92099 -7.73139 -5.75353 -5.74966 -5.74165 -0.99662 -0.95265 -0.91934 -0.80950 -0.79340 -0.75811 -0.72363 -0.69831 -0.69122 -0.68446 -0.62059 -0.59451 -0.57969 -0.56407 -0.55557 -0.52149 -0.51373 -0.48377 -0.44687 -0.44523 -0.43185 -0.42750 -0.42391 -0.41788 -0.40469 -0.39026 -0.38946 -0.38400 -0.36966 -0.36198 -0.36109 -0.35219 -0.33195 -0.32975 -0.32006 -0.31471 -0.30281 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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 -88.13021 -18.78129 -18.75852 -14.08324 -10.05216 -9.99695 -9.99141 -9.96833 -9.94198 -9.94105 -9.93814 -9.93196 -9.93110 -9.92662 -9.92602 -9.92369 -9.92213 -9.92099 -7.73139 -5.75353 -5.74966 -5.74165 -0.99662 -0.95265 -0.91934 -0.80950 -0.79340 -0.75811 -0.72363 -0.69831 -0.69122 -0.68446 -0.62059 -0.59451 -0.57969 -0.56407 -0.55557 -0.52149 -0.51373 -0.48377 -0.44687 -0.44523 -0.43185 -0.42750 -0.42391 -0.41788 -0.40469 -0.39026 -0.38946 -0.38400 -0.36966 -0.36198 -0.36109 -0.35219 -0.33195 -0.32975 -0.32006 -0.31471 -0.30281 -0.28592 -0.25219 -0.24460 -0.24300 -0.23857 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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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 0.74111 1.22724 0.97924 1.00587 1.09396 0.88199 1.79011 1.80104 1.80302 0.21170 0.21024 0.20997 0.59646 0.73533 0.75988 0.34229 0.66585 0.73002 1.13255 0.85914 0.97544 0.87692 1.32023 1.06858 0.97077 0.42873 0.24010 0.35213 1.13255 0.85913 0.98244 0.83945 1.06092 1.15810 1.15112 0.22086 0.36735 0.38312 1.15912 0.83113 0.82548 0.72535 0.98973 1.05384 1.08387 0.15631 0.26483 0.32947 1.17435 0.81401 0.76633 0.26705 0.81333 0.89605 0.87677 -0.06866 -0.13250 -0.05426 1.17435 0.81389 0.75136 0.46068 0.90133 0.86369 0.84264 -0.09189 -0.04302 0.00032 1.17433 0.81393 0.73130 0.74811 0.93398 0.83365 0.83951 0.11180 0.10942 0.14782 1.17435 0.81393 0.74949 0.57175 0.91484 0.85735 0.84827 0.08420 0.18490 0.19287 1.17432 0.81412 0.74522 0.54506 0.92953 0.85800 0.84703 0.12753 0.13774 0.18330 1.17439 0.81402 0.75446 0.56594 0.91387 0.86303 0.82851 0.06191 0.18406 0.20014 1.17459 0.81369 0.78599 0.41188 0.92347 0.85788 0.69649 0.06178 0.06988 0.20528 1.17437 0.81388 0.75316 0.45566 0.89124 0.90704 0.80547 -0.05835 -0.18771 0.15397 1.17455 0.81420 0.78158 0.40064 0.87313 0.80909 0.80001 0.09673 0.16598 0.18329 1.17440 0.81397 0.75409 0.56438 0.91426 0.90657 0.78548 0.18052 0.04139 0.23208 1.17441 0.81400 0.75578 0.56101 0.87835 0.95541 0.76839 0.06850 0.18074 0.20066 1.17441 0.81414 0.75511 0.52702 0.88569 0.93586 0.78463 0.00129 0.15889 0.19987 1.17441 0.81413 0.75502 0.53564 0.90977 0.91009 0.78596 0.15470 -0.03489 0.22593 1.17444 0.81414 0.75861 0.53784 0.90002 0.92326 0.76986 0.10581 0.05184 0.19248 0.51196 0.20027 0.51256 0.24348 0.50930 0.21111 0.48424 0.17125 0.51552 0.21874 0.51107 0.21704 0.51523 0.25071 0.51516 0.25033 0.51521 0.24972 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 S O O N C C C C C C C C C C C C C C H H H H H H H H H 0.214693 -0.224581 -0.155039 -0.419131 0.647529 0.326640 -0.443859 -0.391937 -0.361838 -0.360340 -0.000917 0.291269 -0.099198 -0.367139 -0.357247 -0.236922 -0.230755 -0.228302 0.287768 0.243951 0.279586 0.344512 0.265737 0.271885 0.234059 0.234511 0.235067 0.00000 5.23351296e-01 -1.58803979e-01 -5.42757188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3302 -0.4036 -1.3796 1.9585 -112.9155 -113.4636 -109.8700 -23.7329 17.4425 0.3008 -0.8325 -1.3806 2.2131 -23.7329 17.4425 0.3008 203.7896 28.3256 7.4944 25.5982 71.9416 -20.2802 -0.7365 28.1216 -0.2169 12.0967 -7007.1646 -1271.1812 -508.6769 -609.3889 469.0446 -200.6168 231.9096 13.4682 209.1216 -1340.4197 -1194.9202 -280.0843 82.6485 47.2370 -35.5469 0 -1141.1475118 8.45E-9 5.205E-5 -0.6189097,-1.0264437,1.6453533,-17.6448373,12.9680672,0.2236055 C01 [X(C14H9N1O2S1)] 0.5233513 -0.158804 -0.5427572 @ 0.000005541 0.000031579 0.000034502 -0.000054929 -0.000146638 0.000020525 -0.000020712 0.000024275 0.000052116 -0.000037457 0.000020197 0.000022961 0.000043652 0.000031274 -0.000012430 -0.000138324 0.000069568 -0.000132257 -0.000004234 -0.000035761 0.000017627 0.000014003 -0.000030208 0.000067912 -0.000060234 -0.000005445 0.000005351 0.000106041 -0.000032715 0.000041356 0.000076723 0.000187754 0.000032595 0.000149056 0.000003482 0.000053190 0.000018493 -0.000067131 -0.000106360 -0.000021136 -0.000051993 -0.000013822 -0.000121152 0.000024903 -0.000059486 -0.000028851 0.000009138 -0.000036302 0.000042740 -0.000047892 0.000015332 0.000023137 0.000025586 0.000026093 -0.000002174 -0.000004251 -0.000029936 0.000000662 -0.000003592 -0.000006458 -0.000021465 0.000003495 -0.000014225 0.000004368 0.000008749 -0.000001542 -0.000000617 0.000001000 0.000001689 0.000021050 -0.000003854 0.000014885 0.000003114 -0.000007068 0.000011183 0.000001585 -0.000002198 -0.000003964 0.000001119 -0.000002256 -0.000000536 246.2202999999999 AuxInfo=1/0/N:18,16,17,14,15,10,9,8,12,6,5,7,11,13,4,2,3,1/E:(2,3)(4,5)/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/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s1s5;s6s7;s5;s6s9;s2s6;s11;s1s3s4;s12;s12;s14;s15;s16s17;s8;s9;s10;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000131583 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.2202999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,9,8,12,6,5,7,11,13,4,2,3,1/E:(2,3)(4,5)/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/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s1s5;s6s7;s5;s6s9;s2s6;s11;s1s3s4;s12;s12;s14;s15;s16s17;s8;s9;s10;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18812.inp" -scrdir="/scratch/" chk=000131583-Freq.chk nprocshared=8 mem=21GB #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 000131583 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 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 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 (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| 0.000185 0.000060 0.021646 0.007166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.986828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.3861320238 206 480 206 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 27 27 27 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 0 246.2202999999999 AuxInfo=1/0/N:18,16,17,14,15,10,9,8,12,6,5,7,11,13,4,2,3,1/E:(2,3)(4,5)/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/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s1s5;s6s7;s5;s6s9;s2s6;s11;s1s3s4;s12;s12;s14;s15;s16s17;s8;s9;s10;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502208 0.000000 2.804912 8.502946 0.000000 2.664665 6.419785 2.369378 0.000000 2.690415 5.028695 3.593014 1.402963 0.000000 4.178546 2.400410 6.186938 4.216732 2.822119 0.000000 1.819774 4.795802 3.853985 2.353382 1.422771 2.433323 0.000000 2.895821 3.659017 5.241565 3.667681 2.458168 1.422775 1.402387 0.000000 4.044734 4.226768 4.867651 2.516774 1.413330 2.468221 2.462874 2.862144 0.000000 4.612476 2.839895 6.014429 3.755360 2.421560 1.424114 2.805787 2.461210 1.405160 0.000000 5.459886 1.272682 7.651284 5.718342 4.322463 1.502775 3.831399 2.565325 3.814845 2.505496 0.000000 5.828692 2.404474 8.312084 6.636140 5.297639 2.611923 4.483666 3.095211 5.052138 3.850890 1.503069 0.000000 1.891176 7.265921 1.243983 1.400423 2.409591 4.943217 2.623960 4.020682 3.753702 4.819147 6.408007 7.095821 0.000000 5.486675 3.652072 8.025027 6.581403 5.360158 3.114553 4.401569 3.150316 5.359889 4.374257 2.567526 1.421678 6.867166 0.000000 7.010006 2.861860 9.564909 7.920153 6.576519 3.840392 5.740989 4.339014 6.277959 5.008707 2.506791 1.421607 8.355240 2.451959 0.000000 6.416793 4.813961 9.042209 7.807965 6.656981 4.510733 5.593509 4.399701 6.749238 5.786352 3.852909 2.457375 7.944592 1.412112 2.826271 0.000000 7.749179 4.246856 10.423324 8.957893 7.663751 5.035126 6.690451 5.308373 7.494872 6.276976 3.811283 2.456829 9.251926 2.829228 1.408442 2.450060 0.000000 7.488828 5.056149 10.188844 8.910768 7.700884 5.308678 6.629589 5.335279 7.700020 6.606163 4.339788 2.838699 9.070895 2.449309 2.446952 1.414077 1.416544 0.000000 3.108354 3.995305 5.765299 4.526914 3.451215 2.189884 2.173622 1.093501 3.955220 3.455468 2.803041 2.801967 4.613051 2.679895 3.909528 3.718737 4.673643 4.596360 0.000000 4.872033 4.890738 5.154557 2.817468 2.186344 3.461845 3.458921 3.957140 1.094997 2.179060 4.684243 5.997000 4.197696 6.345237 7.185426 7.740456 8.439562 8.684809 5.050177 0.000000 5.706144 2.508083 6.998492 4.678360 3.423543 2.163676 3.899393 3.438313 2.177398 1.094302 2.659434 4.095183 5.832797 4.805003 5.088558 6.189793 6.412003 6.882911 4.341407 2.523932 0.000000 3.646250 6.972134 2.639225 1.021761 2.139622 4.914785 3.317908 4.562001 2.818726 4.196417 6.398997 7.426089 2.089272 7.425639 8.709310 8.687816 9.800852 9.793811 5.481634 2.710965 4.970285 0.000000 4.807183 3.976133 7.206071 5.791805 4.646269 2.831241 3.747514 2.703493 4.743379 3.954434 2.800863 2.186081 6.072561 1.095080 3.446707 2.173378 3.923811 3.438662 2.445483 5.713993 4.516819 6.619402 0.000000 7.512928 2.554343 9.968193 8.213637 6.849108 4.088541 6.145438 4.776395 6.407076 5.087669 2.671221 2.167363 8.747543 3.435183 1.095004 3.920853 2.186311 3.447411 4.484315 7.236709 5.009080 8.943616 4.339938 0.000000 6.521981 5.766048 9.080751 8.041865 7.006482 5.180012 5.918312 4.891525 7.228210 6.405331 4.738535 3.448296 8.059801 2.175291 3.921537 1.095419 3.443357 2.179630 4.201027 8.211099 6.883607 8.928192 2.498611 5.015957 0.000000 8.714304 4.915168 11.404886 9.941877 8.639969 5.976101 7.673976 6.288486 8.432178 7.179848 4.679698 3.448296 10.236096 3.924587 2.173578 3.442694 1.095360 2.181323 5.640604 9.355155 7.238650 10.779557 5.019134 2.522595 4.348716 0.000000 8.301182 6.124957 11.022944 9.866658 8.698508 6.382404 7.580023 6.329101 8.753950 7.685910 5.435326 3.934416 9.944848 3.441690 3.439493 2.179735 2.182355 1.095719 5.527358 9.745132 7.968813 10.768315 4.342169 4.355537 2.511037 2.513311 0.000000 C14H9NO2S 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 0 246.2202999999999 AuxInfo=1/0/N:18,16,17,14,15,10,9,8,12,6,5,7,11,13,4,2,3,1/E:(2,3)(4,5)/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/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s1s5;s6s7;s5;s6s9;s2s6;s11;s1s3s4;s12;s12;s14;s15;s16s17;s8;s9;s10;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8604940 0.1894835 0.1613271 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= 8515 NPrTT= 43769 LenC2= 7368 LenP2D= 24246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -1140.80250287540 -1139.80155759936 1.000945276040 -1140.52093443894 -0.719376839584 -1140.91098955913 -0.390055120183 -1141.11408120896 -0.203091649837 -1141.13505255307 -0.020971344110 -1141.14484436239 -0.009791809316 -1141.14735433418 -0.002509971787 -1141.14745395673 -0.000099622551 -1141.14748279887 -0.000028842144 -1141.14748413288 -0.000001334011 -1141.14753527691 -0.000051144024 -1141.14753496247 0.000000314442 -1141.14753545835 -0.000000495887 -1141.14753558967 -0.000000131316 -1141.14753562796 -0.000000038292 -1141.14753562927 -0.000000001304 -1141.14753562938 -0.000000000117 -1141.14753562942 -0.000000000035 -1141.14753562940 0.000000000021 -1141.14753563 20 1.136478699136e+03 -5.191550601436e+03 1.656538234647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887081. IVT= 149132 IEndB= 149132 NGot= 2818572288 MDV= 2591119976 LenX= 2591119976 LenY= 2591077099 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746213. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.10D-14 1.19D-09 XBig12= 7.76D+02 1.36D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.10D-14 1.19D-09 XBig12= 2.99D+02 3.53D+00. 81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 1.63D+00 1.76D-01. 81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 2.20D-03 5.30D-03. 73 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 7.58D-07 9.90D-05. 19 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 7.76D-11 7.80D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 7.87D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.812 -0.002 184.363 16.709 -1.859 90.650 561.436 -25.222 428.073 55.244 -9.686 163.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1274S 2017-07-16T08:00:51.000+02:00 -88.13020 -18.78129 -18.75852 -14.08324 -10.05216 -9.99696 -9.99140 -9.96833 -9.94198 -9.94105 -9.93815 -9.93196 -9.93110 -9.92663 -9.92603 -9.92370 -9.92214 -9.92100 -7.73139 -5.75352 -5.74965 -5.74164 -0.99662 -0.95265 -0.91934 -0.80951 -0.79341 -0.75811 -0.72363 -0.69832 -0.69123 -0.68446 -0.62059 -0.59451 -0.57969 -0.56407 -0.55557 -0.52149 -0.51373 -0.48379 -0.44688 -0.44523 -0.43185 -0.42749 -0.42390 -0.41788 -0.40469 -0.39026 -0.38945 -0.38400 -0.36966 -0.36198 -0.36109 -0.35219 -0.33196 -0.32975 -0.32006 -0.31472 -0.30281 -0.28592 -0.25219 -0.24460 -0.24301 -0.23856 -0.21928 -0.20895 -0.11094 -0.07137 -0.05936 -0.05264 -0.04119 -0.03973 -0.00249 0.00884 0.04943 0.07300 0.08826 0.09429 0.09938 0.11519 0.12353 0.12463 0.12979 0.13678 0.14089 0.14690 0.16378 0.17135 0.18361 0.19640 0.20473 0.21102 0.22577 0.23539 0.24165 0.24491 0.25572 0.26550 0.26874 0.27168 0.28097 0.28772 0.29450 0.30870 0.31372 0.32095 0.32426 0.32871 0.33573 0.34623 0.34873 0.35296 0.36056 0.37182 0.37441 0.37534 0.37937 0.38679 0.38997 0.39909 0.40066 0.41216 0.42082 0.42361 0.43956 0.45540 0.46235 0.46504 0.47324 0.47977 0.49109 0.50642 0.51497 0.51864 0.53075 0.54421 0.56387 0.57347 0.58151 0.59305 0.60117 0.61082 0.61992 0.63484 0.65468 0.65863 0.67590 0.68290 0.69893 0.73467 0.74503 0.77428 0.79246 0.80286 0.80772 0.82855 0.85440 0.87700 0.89449 0.90290 0.90904 0.93611 0.94246 0.94952 0.96634 0.98466 0.98942 1.03266 1.03344 1.07783 1.09682 1.10720 1.12051 1.12812 1.16597 1.19488 1.24812 1.31392 1.32313 1.41436 1.42724 1.47732 1.61405 1.65623 5.07941 5.10410 5.19666 7.46654 22.23586 22.38447 22.38929 22.49557 22.53685 22.53976 22.56188 22.59333 22.63159 22.65784 22.67267 22.69835 22.75914 22.76348 31.45060 41.49918 41.54056 191.73344 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 S O O N C C C C C C C C C C C C C C H H H H H H H H H 0.214692 -0.224532 -0.155019 -0.419175 0.647562 0.326608 -0.443840 -0.391810 -0.361895 -0.360285 -0.000946 0.291169 -0.099261 -0.367271 -0.357115 -0.236886 -0.230772 -0.228309 0.287731 0.243979 0.279585 0.344519 0.265767 0.271859 0.234044 0.234523 0.235077 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 S O O N C C C C C C C C C C C C C C 0.214692 -0.224532 -0.155019 -0.074655 0.647562 0.326608 -0.443840 -0.104079 -0.117916 -0.080700 -0.000946 0.291169 -0.099261 -0.101503 -0.085256 -0.002843 0.003751 0.006768 0.00000 -5.21132597e-01 6.85543725e-02 5.63483770e-01 2.93812308e+02 -2.21111747e-03 1.84363279e+02 1.67087199e+01 -1.85886873e+00 9.06504964e+01 -2.9902 0.0009 0.0020 0.0023 4.1478 5.8156 39.7886 51.4749 55.6075 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 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 39.7359 51.4700 55.6001 92.6965 141.5859 167.8833 183.9144 223.9967 245.7741 302.9317 323.4370 358.4716 401.6489 406.8466 434.0459 437.7907 482.3245 512.7498 530.5448 559.9294 579.9390 588.2279 614.4999 651.1427 662.5843 683.5630 696.7870 710.1987 744.9895 757.9299 800.1342 842.2233 862.1534 872.9569 910.8552 932.0957 949.5300 974.3348 988.8793 991.0522 1005.7873 1027.1782 1044.8833 1084.7584 1119.3675 1147.0602 1157.5541 1175.2587 1189.0699 1256.6538 1263.6816 1296.0563 1318.0501 1341.8875 1383.4882 1415.4047 1424.2318 1433.6982 1476.0657 1483.9354 1534.0909 1583.6990 1591.1753 1606.0171 1610.0472 1694.8839 3129.8662 3138.9588 3145.5837 3150.0533 3159.1063 3163.7223 3169.8292 3170.4660 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